<?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-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160400</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.0293"
                        y3="-2.6613"
                        z3="0.0308"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0553"
                        y3="1.9176"
                        z3="1.3608"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.1081"
                        y3="-0.5237"
                        z3="-0.0733"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8669"
                        y3="0.7608"
                        z3="-0.1248"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.4342"
                        y3="0.6852"
                        z3="-0.0485"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1895"
                        y3="-0.3394"
                        z3="0.7312"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.9289"
                        y3="-0.7379"
                        z3="-0.4098"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3231"
                        y3="0.7425"
                        z3="-1.5761"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3524"
                        y3="-0.2808"
                        z3="0.6758"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2481"
                        y3="-1.8477"
                        z3="0.3817"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7441"
                        y3="-1.7045"
                        z3="0.3237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.0907"
                        y3="1.6936"
                        z3="-1.0163"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9156"
                        y3="1.0600"
                        z3="1.3731"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.9040"
                        y3="0.0811"
                        z3="-0.6677"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.1569"
                        y3="0.5292"
                        z3="-1.6844"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.8596"
                        y3="0.7425"
                        z3="1.6530"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3342"
                        y3="-0.1173"
                        z3="-0.9293"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5701"
                        y3="1.7308"
                        z3="0.3016"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4809"
                        y3="-0.2146"
                        z3="1.7822"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.0138"
                        y3="-0.8092"
                        z3="-0.2591"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7626"
                        y3="-0.9244"
                        z3="-1.4784"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.8126"
                        y3="-0.0350"
                        z3="-2.1723"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.5545"
                        y3="1.7026"
                        z3="-2.0529"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.7759"
                        y3="-1.2427"
                        z3="0.9910"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.5548"
                        y3="-1.8406"
                        z3="1.4323"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.5286"
                        y3="-2.8211"
                        z3="-0.0355"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7195"
                        y3="2.7090"
                        z3="-0.8377"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1795"
                        y3="1.7103"
                        z3="-0.8893"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.8981"
                        y3="1.4416"
                        z3="-2.0643"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.5815"
                        y3="2.0678"
                        z3="1.6451"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.5497"
                        y3="0.3742"
                        z3="2.1415"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.0103"
                        y3="1.0493"
                        z3="1.4318"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.6014"
                        y3="0.7425"
                        z3="-2.6532"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.9989"
                        y3="0.3876"
                        z3="2.6888"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.6862"
                        y3="0.1261"
                        z3="-1.9459"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O3/c1-14(2)6-5-12(17)13-10(8-16)9(7-15)3-4-11(13)14/h3,7-8,10-11,13H,4-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,10,7,17,16,14,9,4,11,6,5,3,2,1/E:(1,2)/CRV:3.3,7.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:35O1O1O1CCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s1s6s10;s5;s5;s9;s8s14;s2s9;s3s14;s4;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13221.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=000160400.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000160400</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 16 17 5 6 8 18 7 12 13 9 11 19 10 20 21 15 22 23 14 16 24 11 25 26 27 28 29 30 31 32 15 17 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2297 1.2266 1.2234 1.571 1.5499 1.5499 1.1004 1.5493 1.5442 1.547 1.544 1.5288 1.0978 1.5237 1.0976 1.0974 1.4992 1.0952 1.0967 1.4967 1.5031 1.0972 1.5119 1.0945 1.0956 1.0958 1.0963 1.0949 1.096 1.093 1.0963 1.3389 1.4674 1.087 1.1037 1.103</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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 5 6 6 8 4 4 4 7 7 12 4 4 4 9 9 11 5 5 5 10 10 20 4 4 4 15 15 22 6 6 6 14 14 16 7 7 7 11 11 25 1 1 6 5 5 5 27 27 28 5 5 5 30 30 31 9 9 15 8 8 14 2 2 9 3 3 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 8 18 8 18 18 7 12 13 12 13 13 9 11 19 11 19 19 10 20 21 20 21 21 15 22 23 22 23 23 14 16 24 16 24 24 11 25 26 25 26 26 6 10 10 27 28 29 28 29 29 30 31 32 31 32 32 15 17 17 14 33 33 9 34 34 14 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">112.0283 113.2622 107.0195 110.8198 107.0889 106.1778 110.5744 111.2405 110.086 108.5372 109.7228 106.5844 112.9369 109.1532 109.3938 112.7435 107.1649 105.0947 113.9045 110.0744 109.5592 108.8441 108.3204 105.8088 114.5619 111.179 108.8284 107.5106 107.5447 106.8885 114.1681 109.8456 109.9902 107.1332 109.1219 106.2494 110.8277 111.6359 109.5686 108.3589 108.9195 107.4313 123.1878 120.9088 115.7996 111.0363 111.0742 112.0114 107.6642 108.0401 106.8027 110.853 112.945 110.9506 107.4833 107.4614 106.8883 123.8414 119.1122 116.9831 122.9298 116.1124 120.9483 123.4477 120.7614 115.7082 122.4593 121.0836 116.456</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 12 12 12 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 12 12 12 4 4 4 11 11 11 19 19 19 4 4 9 9 19 19 5 5 5 20 20 20 21 21 21 4 4 22 22 23 23 6 6 16 16 24 24 6 6 14 14 24 24 7 7 25 25 26 26 9 9 17 17 9 9 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 11 11 11 11 11 11 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">7 12 13 7 12 13 7 12 13 9 11 19 9 11 19 9 11 19 15 22 23 15 22 23 15 22 23 10 20 21 10 20 21 10 20 21 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 16 24 14 16 24 14 16 24 1 10 1 10 1 10 11 25 26 11 25 26 11 25 26 14 33 14 33 14 33 15 17 15 17 15 17 2 34 2 34 2 34 1 6 1 6 1 6 8 33 8 33 3 35 3 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">53.5611 174.2403 -67.8426 -72.6868 47.9924 165.9095 170.6496 -68.6713 49.2459 179.7691 -53.9763 60.5132 -52.6662 73.5885 -171.922 62.7223 -171.023 -56.5335 168.0185 45.8874 -71.5825 41.1313 -80.9998 161.5303 -74.8235 163.0454 45.5755 -51.9204 -174.4767 69.5696 -174.1971 63.2467 -52.707 69.6978 -52.8584 -168.8121 54.5402 174.3162 -66.3474 176.4108 -63.8131 55.5232 -65.4738 54.3022 173.6386 -58.5009 62.1875 -177.8201 179.5886 -59.723 60.2694 62.2557 -177.0559 -57.0635 37.5783 -82.7695 160.6245 -86.7334 152.9188 36.3127 158.1148 37.767 -78.8391 -128.7886 54.8897 -2.4231 -178.7447 113.9689 -62.3528 50.8264 -70.0658 171.0515 174.0548 53.1626 -65.7201 -71.3484 167.7594 48.8767 -15.0301 166.0825 109.0756 -69.8118 -136.1379 44.9747 -10.4168 166.601 111.4347 -71.5474 -133.9328 43.085 91.2499 -85.4586 -33.2734 150.0181 -149.8187 33.4729 130.4307 -53.157 -106.7572 69.655 9.8197 -173.7681 -1.1854 177.6497 -178.2618 0.5734 2.7212 -177.6493 179.9418 -0.4286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8991 LenP2D= 30384.</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= 206 RedAO= T EigKep= 1.08D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 8 out of a maximum of 210</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="99">0.00203 0.00231 0.00469 0.00522 0.00668 0.00721 0.00751 0.01179 0.01259 0.01361 0.01621 0.01799 0.02407 0.03054 0.03551 0.03807 0.04113 0.04279 0.04365 0.04501 0.04653 0.04831 0.04905 0.05049 0.05150 0.05238 0.05424 0.05464 0.05515 0.05587 0.05781 0.05869 0.06145 0.06391 0.06986 0.07375 0.08236 0.08367 0.08624 0.09457 0.09662 0.10344 0.11439 0.12214 0.13677 0.15150 0.15614 0.15794 0.16000 0.16000 0.16001 0.16005 0.16011 0.16205 0.16253 0.16380 0.18378 0.20659 0.21787 0.22249 0.22636 0.24062 0.24783 0.24984 0.25572 0.26545 0.27023 0.27466 0.28014 0.28198 0.29180 0.29626 0.30323 0.31139 0.31685 0.32360 0.33251 0.33363 0.33615 0.33681 0.33948 0.33976 0.33998 0.34060 0.34087 0.34108 0.34119 0.34146 0.34168 0.34263 0.34312 0.34449 0.34710 0.35188 0.36009 0.55024 0.82219 0.91752 0.92515</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.12063367D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00195361 0.00000226 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000370 0.00000333 0.00000333</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="215">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 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="215">2.37644 2.36696 2.38572 2.97178 2.96320 2.93561 2.09607 2.94642 2.93494 2.93877 2.94305 2.90889 2.10060 2.93692 2.09229 2.09297 2.84659 2.10164 2.09139 2.85814 2.89699 2.09353 2.88467 2.09702 2.08519 2.09058 2.08985 2.08696 2.08994 2.08769 2.08943 2.57876 2.78995 2.08014 2.11733 2.11461 1.94172 1.97842 1.88292 1.92469 1.86175 1.86856 1.91848 1.92684 1.92064 1.89960 1.92441 1.87333 1.96221 1.92538 1.86945 1.96712 1.89435 1.83814 1.99048 1.90553 1.91117 1.90289 1.89651 1.85220 1.98407 1.93752 1.91465 1.88586 1.89776 1.83779 1.96267 1.87811 1.88812 1.96771 1.89291 1.87070 1.96464 1.90728 1.94081 1.87634 1.89842 1.87305 2.14599 2.14067 1.99647 1.93913 1.92360 1.95824 1.87990 1.88677 1.87320 1.93121 1.97886 1.92207 1.87748 1.88105 1.86945 2.14991 2.04718 2.08603 2.16292 2.04497 2.07522 2.18265 2.11027 1.98883 2.15841 2.11128 2.01345 0.97560 3.07141 -1.14710 -1.20533 0.89048 2.95517 3.01196 -1.17542 0.88926 3.07868 -0.99256 0.99929 -0.99377 1.21817 -3.07316 1.02942 -3.04182 -1.04997 2.91679 0.78633 -1.23755 0.72672 -1.40374 2.85557 -1.29220 2.86052 0.83665 -0.90461 -3.03776 1.22448 -3.01687 1.13317 -0.88778 1.21583 -0.91732 -2.93827 0.98699 3.06939 -1.12743 3.09411 -1.10667 0.97969 -1.10643 0.97598 3.06234 -0.98499 1.12615 -3.06283 -3.10414 -0.99301 1.10120 1.11238 -3.05968 -0.96547 0.74434 -1.43295 2.83443 -1.44502 2.66087 0.64506 2.80912 0.63183 -1.38398 -2.21227 0.94006 -0.00307 -3.13393 2.05926 -1.07160 0.84821 -1.23519 2.98346 2.98281 0.89940 -1.16513 -1.28892 2.91086 0.84633 -0.24698 2.90741 1.91183 -1.21696 -2.38516 0.76924 -0.24645 2.90766 1.88072 -1.24835 -2.33376 0.82036 1.61692 -1.46749 -0.55734 2.64143 -2.63898 0.55979 2.28771 -0.86458 -1.89416 1.23674 0.12874 -3.02355 -0.00755 3.12103 3.12126 -0.03335 0.04144 -3.11014 -3.08811 0.04349</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="215">0.00026 0.00026 0.00017 0.00010 -0.00002 -0.00001 0.00004 0.00010 -0.00006 0.00012 0.00007 0.00009 0.00004 0.00006 0.00004 0.00008 0.00010 0.00002 0.00007 0.00014 0.00019 0.00005 0.00016 0.00006 0.00009 0.00005 0.00006 0.00011 0.00006 0.00000 0.00006 0.00003 0.00006 0.00007 0.00011 0.00013 0.00005 -0.00007 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00009 0.00005 -0.00002 -0.00003 0.00003 -0.00004 -0.00003 -0.00001 0.00001 0.00005 0.00003 -0.00003 0.00003 0.00002 -0.00006 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00010 -0.00002 0.00008 0.00010 -0.00003 -0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00008 -0.00001 -0.00001 0.00009 -0.00007 -0.00003 -0.00003 -0.00006 -0.00003 -0.00003 -0.00006 0.00000 0.00000 -0.00003 0.00004 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00007 0.00004 0.00004 0.00009 0.00006 0.00005 0.00003 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00004 0.00004 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00005 0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00011 0.00006 -0.00011 0.00006 -0.00008 0.00009 0.00004 0.00000 -0.00001 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00005 0.00003 -0.00004 0.00003 -0.00004 0.00003 0.00008 -0.00008 0.00007 -0.00009 0.00007 -0.00009 0.00002 0.00001 0.00000 -0.00001 -0.00020 0.00015 -0.00018 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="215">0.00036 0.00039 0.00041 0.00042 0.00003 0.00002 0.00008 0.00026 0.00014 0.00006 -0.00014 0.00011 0.00030 0.00030 0.00010 0.00017 -0.00011 0.00018 0.00016 0.00027 0.00062 0.00025 0.00010 0.00030 0.00007 0.00012 0.00018 0.00014 0.00013 0.00008 0.00011 0.00015 -0.00004 0.00020 0.00016 0.00037 0.00044 -0.00051 0.00027 0.00013 -0.00001 -0.00032 0.00001 -0.00043 0.00022 -0.00002 0.00028 -0.00007 0.00017 0.00017 -0.00029 0.00004 0.00046 -0.00062 0.00011 -0.00026 0.00014 -0.00020 0.00011 0.00010 -0.00018 -0.00017 0.00036 0.00011 0.00018 -0.00031 -0.00015 -0.00009 -0.00020 0.00061 0.00004 -0.00025 -0.00069 -0.00054 0.00071 0.00002 0.00026 0.00026 0.00009 0.00057 -0.00076 -0.00005 -0.00004 0.00007 -0.00008 -0.00008 0.00018 -0.00036 0.00051 -0.00032 -0.00003 0.00003 0.00017 0.00001 -0.00017 0.00015 0.00012 0.00026 -0.00039 -0.00009 0.00021 -0.00026 -0.00003 0.00018 -0.00019 -0.00180 -0.00209 -0.00230 -0.00193 -0.00222 -0.00243 -0.00141 -0.00170 -0.00191 0.00032 0.00064 -0.00016 0.00008 0.00040 -0.00040 -0.00023 0.00008 -0.00072 0.00039 0.00051 0.00077 0.00009 0.00021 0.00047 0.00022 0.00033 0.00059 0.00041 0.00078 0.00073 0.00094 0.00131 0.00126 0.00088 0.00125 0.00119 0.00092 0.00076 0.00101 0.00066 0.00050 0.00075 0.00094 0.00078 0.00103 -0.00160 -0.00155 -0.00121 -0.00194 -0.00189 -0.00155 -0.00203 -0.00197 -0.00164 -0.00017 -0.00078 -0.00035 -0.00056 -0.00118 -0.00074 -0.00012 -0.00073 -0.00030 -0.00447 0.00147 -0.00408 0.00187 -0.00388 0.00206 0.00189 0.00267 0.00226 0.00149 0.00227 0.00185 0.00156 0.00234 0.00193 -0.00052 0.00026 -0.00078 0.00000 -0.00100 -0.00022 -0.00023 0.00065 0.00000 0.00088 0.00009 0.00097 -0.00007 0.00170 -0.00022 0.00155 -0.00047 0.00130 0.00336 -0.00257 0.00228 -0.00365 0.00273 -0.00320 0.00064 -0.00015 -0.00027 -0.00106 -0.00201 0.00204 -0.00116 0.00289</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="215">-0.00017 -0.00019 -0.00027 0.00011 -0.00017 0.00008 0.00003 0.00020 -0.00031 0.00023 0.00034 0.00006 -0.00022 -0.00020 -0.00001 0.00000 0.00039 -0.00009 -0.00005 -0.00002 -0.00015 -0.00014 0.00011 -0.00022 0.00013 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00003 -0.00010 0.00023 -0.00004 0.00009 -0.00009 0.00006 0.00019 -0.00005 -0.00023 -0.00017 0.00019 0.00055 -0.00027 0.00035 -0.00030 -0.00006 -0.00031 -0.00012 -0.00044 -0.00002 0.00015 -0.00035 0.00085 0.00025 0.00021 -0.00008 0.00023 -0.00047 -0.00019 0.00044 0.00012 -0.00058 -0.00022 -0.00006 0.00029 0.00018 0.00028 0.00007 -0.00058 -0.00013 0.00021 0.00031 0.00041 -0.00034 0.00020 -0.00030 -0.00030 0.00005 -0.00040 0.00035 0.00009 -0.00009 -0.00018 0.00014 0.00005 0.00000 0.00039 -0.00048 0.00036 0.00006 -0.00010 -0.00024 -0.00012 0.00020 -0.00008 -0.00023 -0.00022 0.00046 -0.00013 0.00006 0.00010 0.00003 0.00018 -0.00021 -0.00040 -0.00059 -0.00092 -0.00029 -0.00047 -0.00080 -0.00061 -0.00079 -0.00112 -0.00011 -0.00036 0.00041 0.00001 -0.00024 0.00053 0.00002 -0.00023 0.00054 -0.00031 -0.00043 -0.00051 -0.00035 -0.00047 -0.00055 -0.00013 -0.00025 -0.00033 0.00169 0.00105 0.00120 0.00187 0.00123 0.00138 0.00246 0.00182 0.00197 -0.00022 -0.00004 -0.00022 0.00011 0.00028 0.00010 -0.00030 -0.00013 -0.00031 0.00323 0.00325 0.00288 0.00234 0.00236 0.00199 0.00292 0.00294 0.00257 0.00051 0.00093 0.00050 0.00108 0.00150 0.00108 0.00018 0.00060 0.00017 -0.00053 0.00046 -0.00093 0.00006 -0.00075 0.00024 -0.00189 -0.00262 -0.00231 -0.00126 -0.00200 -0.00168 -0.00161 -0.00234 -0.00203 0.00068 -0.00022 0.00097 0.00006 0.00117 0.00026 -0.00015 -0.00060 -0.00009 -0.00054 -0.00026 -0.00072 -0.00070 -0.00126 -0.00074 -0.00130 -0.00037 -0.00093 0.00149 0.00051 0.00233 0.00135 0.00193 0.00095 -0.00046 0.00045 0.00001 0.00092 -0.00145 -0.00066 -0.00188 -0.00110</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="215">0.00019 0.00020 0.00014 0.00053 -0.00014 0.00010 0.00011 0.00046 -0.00017 0.00029 0.00020 0.00017 0.00009 0.00011 0.00010 0.00017 0.00028 0.00009 0.00010 0.00024 0.00046 0.00011 0.00020 0.00007 0.00020 0.00012 0.00012 0.00019 0.00013 0.00004 0.00013 0.00005 0.00019 0.00016 0.00025 0.00027 0.00050 -0.00032 0.00022 -0.00010 -0.00019 -0.00013 0.00056 -0.00070 0.00058 -0.00032 0.00022 -0.00038 0.00006 -0.00028 -0.00031 0.00018 0.00011 0.00023 0.00036 -0.00004 0.00006 0.00004 -0.00036 -0.00009 0.00026 -0.00005 -0.00022 -0.00011 0.00012 -0.00002 0.00003 0.00019 -0.00013 0.00003 -0.00009 -0.00003 -0.00037 -0.00013 0.00037 0.00022 -0.00005 -0.00004 0.00014 0.00018 -0.00041 0.00004 -0.00013 -0.00011 0.00006 -0.00003 0.00018 0.00003 0.00003 0.00004 0.00003 -0.00007 -0.00006 -0.00011 0.00003 0.00007 -0.00011 0.00004 0.00007 -0.00021 0.00028 -0.00014 0.00002 0.00038 -0.00037 -0.00220 -0.00268 -0.00322 -0.00222 -0.00270 -0.00323 -0.00202 -0.00249 -0.00303 0.00021 0.00028 0.00025 0.00009 0.00016 0.00013 -0.00021 -0.00014 -0.00018 0.00008 0.00007 0.00026 -0.00026 -0.00027 -0.00008 0.00008 0.00008 0.00026 0.00210 0.00183 0.00193 0.00281 0.00254 0.00264 0.00333 0.00307 0.00316 0.00071 0.00072 0.00079 0.00077 0.00078 0.00085 0.00064 0.00065 0.00072 0.00163 0.00170 0.00167 0.00040 0.00048 0.00044 0.00089 0.00097 0.00093 0.00034 0.00014 0.00015 0.00052 0.00032 0.00033 0.00006 -0.00013 -0.00013 -0.00501 0.00193 -0.00501 0.00193 -0.00464 0.00230 0.00000 0.00005 -0.00005 0.00023 0.00027 0.00017 -0.00005 -0.00001 -0.00011 0.00016 0.00004 0.00019 0.00006 0.00017 0.00005 -0.00038 0.00005 -0.00009 0.00034 -0.00018 0.00025 -0.00077 0.00044 -0.00096 0.00025 -0.00084 0.00037 0.00485 -0.00206 0.00462 -0.00230 0.00467 -0.00225 0.00018 0.00030 -0.00026 -0.00014 -0.00346 0.00138 -0.00305 0.00180</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="215">2.37663 2.36716 2.38586 2.97231 2.96306 2.93571 2.09618 2.94688 2.93478 2.93906 2.94325 2.90905 2.10069 2.93702 2.09239 2.09314 2.84687 2.10173 2.09149 2.85839 2.89746 2.09364 2.88487 2.09709 2.08539 2.09070 2.08997 2.08715 2.09008 2.08773 2.08957 2.57881 2.79014 2.08029 2.11758 2.11488 1.94222 1.97810 1.88315 1.92459 1.86157 1.86843 1.91904 1.92614 1.92122 1.89928 1.92463 1.87295 1.96227 1.92510 1.86914 1.96731 1.89446 1.83837 1.99084 1.90548 1.91122 1.90293 1.89615 1.85212 1.98433 1.93746 1.91443 1.88575 1.89789 1.83777 1.96270 1.87830 1.88800 1.96774 1.89282 1.87067 1.96426 1.90715 1.94118 1.87655 1.89838 1.87301 2.14613 2.14085 1.99606 1.93917 1.92347 1.95813 1.87995 1.88674 1.87338 1.93124 1.97889 1.92212 1.87751 1.88098 1.86939 2.14980 2.04721 2.08610 2.16281 2.04501 2.07529 2.18245 2.11056 1.98869 2.15844 2.11166 2.01308 0.97340 3.06873 -1.15031 -1.20754 0.88778 2.95193 3.00994 -1.17792 0.88623 3.07889 -0.99228 0.99954 -0.99368 1.21834 -3.07303 1.02921 -3.04196 -1.05015 2.91687 0.78640 -1.23729 0.72646 -1.40401 2.85549 -1.29212 2.86060 0.83691 -0.90251 -3.03593 1.22641 -3.01406 1.13571 -0.88514 1.21916 -0.91425 -2.93511 0.98770 3.07011 -1.12664 3.09488 -1.10589 0.98055 -1.10579 0.97663 3.06306 -0.98336 1.12785 -3.06116 -3.10374 -0.99253 1.10164 1.11327 -3.05871 -0.96453 0.74468 -1.43280 2.83458 -1.44451 2.66119 0.64539 2.80918 0.63170 -1.38411 -2.21727 0.94199 -0.00807 -3.13199 2.05462 -1.06930 0.84822 -1.23514 2.98341 2.98303 0.89967 -1.16496 -1.28897 2.91085 0.84622 -0.24682 2.90745 1.91202 -1.21689 -2.38499 0.76928 -0.24683 2.90771 1.88064 -1.24801 -2.33393 0.82061 1.61615 -1.46705 -0.55830 2.64168 -2.63982 0.56016 2.29257 -0.86664 -1.88954 1.23444 0.13341 -3.02580 -0.00737 3.12133 3.12100 -0.03348 0.03798 -3.10876 -3.09116 0.04529</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">0.000259 0.000061 0.007161 0.001953</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">-4.275583e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 16 17 5 6 8 18 7 12 13 9 11 19 10 20 21 15 22 23 14 16 24 11 25 26 27 28 29 30 31 32 15 17 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2576 1.2525 1.2625 1.5726 1.5681 1.5535 1.1092 1.5592 1.5531 1.5551 1.5574 1.5393 1.1116 1.5541 1.1072 1.1076 1.5064 1.1121 1.1067 1.5125 1.533 1.1078 1.5265 1.1097 1.1034 1.1063 1.1059 1.1044 1.106 1.1048 1.1057 1.3646 1.4764 1.1008 1.1204 1.119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 5 6 6 8 4 4 4 7 7 12 4 4 4 9 9 11 5 5 5 10 10 20 4 4 4 15 15 22 6 6 6 14 14 16 7 7 7 11 11 25 1 1 6 5 5 5 27 27 28 5 5 5 30 30 31 9 9 15 8 8 14 2 2 9 3 3 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 8 18 8 18 18 7 12 13 12 13 13 9 11 19 11 19 19 10 20 21 20 21 21 15 22 23 22 23 23 14 16 24 16 24 24 11 25 26 25 26 26 6 10 10 27 28 29 28 29 29 30 31 32 31 32 32 15 17 17 14 33 33 9 34 34 14 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">111.2524 113.3552 107.8836 110.2767 106.6705 107.0606 109.9209 110.3997 110.0444 108.8392 110.2607 107.3337 112.4265 110.316 107.1118 112.7077 108.5385 105.3178 114.046 109.1786 109.5018 109.0275 108.6622 106.1235 113.679 111.0115 109.7014 108.0519 108.7339 105.2978 112.4527 107.6078 108.1815 112.7414 108.4558 107.1833 112.5655 109.2791 111.2 107.5061 108.7717 107.3176 122.9564 122.6513 114.3893 111.1038 110.214 112.1989 107.7101 108.104 107.3267 110.65 113.3804 110.1266 107.5719 107.7763 107.1116 123.1808 117.2946 119.5208 123.9264 117.168 118.9016 125.0569 120.9097 113.9517 123.668 120.9672 115.3623</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-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 =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 12 12 12 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 12 12 12 4 4 4 11 11 11 19 19 19 4 4 9 9 19 19 5 5 5 20 20 20 21 21 21 4 4 22 22 23 23 6 6 16 16 24 24 6 6 14 14 24 24 7 7 25 25 26 26 9 9 17 17 9 9 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 11 11 11 11 11 11 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">7 12 13 7 12 13 7 12 13 9 11 19 9 11 19 9 11 19 15 22 23 15 22 23 15 22 23 10 20 21 10 20 21 10 20 21 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 16 24 14 16 24 14 16 24 1 10 1 10 1 10 11 25 26 11 25 26 11 25 26 14 33 14 33 14 33 15 17 15 17 15 17 2 34 2 34 2 34 1 6 1 6 1 6 8 33 8 33 3 35 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">55.8977 175.9786 -65.7237 -69.0601 51.0209 169.3185 172.5724 -67.3467 50.951 176.3953 -56.8696 57.2552 -56.9388 69.7962 -176.0789 58.9815 -174.2835 -60.1586 167.1199 45.0533 -70.9063 41.6381 -80.4285 163.6119 -74.0375 163.8959 47.9363 -51.8305 -174.0507 70.1574 -172.8539 64.9259 -50.8659 69.6617 -52.5585 -168.3504 56.5503 175.8632 -64.597 177.2797 -63.4074 56.1323 -63.3936 55.9193 175.4591 -56.4356 64.5234 -175.4872 -177.8544 -56.8954 63.0941 63.7344 -175.3066 -55.3171 42.6478 -82.1018 162.4008 -82.7938 152.4566 36.9591 160.9507 36.2011 -79.2963 -126.7537 53.8613 -0.1756 -179.5607 117.9868 -61.3983 48.5991 -70.7713 170.9399 170.9022 51.5318 -66.757 -73.8498 166.7799 48.491 -14.151 166.5825 109.54 -69.7265 -136.6595 44.074 -14.1207 166.5966 107.7576 -71.5251 -133.7143 47.003 92.6425 -84.0812 -31.9333 151.3429 -151.2025 32.0738 131.0762 -49.5366 -108.5274 70.8598 7.3764 -173.2365 -0.4325 178.822 178.8349 -1.9106 2.3741 -178.1979 -176.9359</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002</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="0.0293"
                                 y3="-2.6613"
                                 z3="0.0308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.0553"
                                 y3="1.9176"
                                 z3="1.3608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.1081"
                                 y3="-0.5237"
                                 z3="-0.0733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.8669"
                                 y3="0.7608"
                                 z3="-0.1248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.4342"
                                 y3="0.6852"
                                 z3="-0.0485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.1895"
                                 y3="-0.3394"
                                 z3="0.7312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.9289"
                                 y3="-0.7379"
                                 z3="-0.4098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3231"
                                 y3="0.7425"
                                 z3="-1.5761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3524"
                                 y3="-0.2808"
                                 z3="0.6758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.2481"
                                 y3="-1.8477"
                                 z3="0.3817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7441"
                                 y3="-1.7045"
                                 z3="0.3237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.0907"
                                 y3="1.6936"
                                 z3="-1.0163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9156"
                                 y3="1.0600"
                                 z3="1.3731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.9040"
                                 y3="0.0811"
                                 z3="-0.6677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.1569"
                                 y3="0.5292"
                                 z3="-1.6844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.8596"
                                 y3="0.7425"
                                 z3="1.6530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.3342"
                                 y3="-0.1173"
                                 z3="-0.9293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5701"
                                 y3="1.7308"
                                 z3="0.3016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.4809"
                                 y3="-0.2146"
                                 z3="1.7822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.0138"
                                 y3="-0.8092"
                                 z3="-0.2591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7626"
                                 y3="-0.9244"
                                 z3="-1.4784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.8126"
                                 y3="-0.0350"
                                 z3="-2.1723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.5545"
                                 y3="1.7026"
                                 z3="-2.0529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.7759"
                                 y3="-1.2427"
                                 z3="0.9910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.5548"
                                 y3="-1.8406"
                                 z3="1.4323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.5286"
                                 y3="-2.8211"
                                 z3="-0.0355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.7195"
                                 y3="2.7090"
                                 z3="-0.8377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.1795"
                                 y3="1.7103"
                                 z3="-0.8893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.8981"
                                 y3="1.4416"
                                 z3="-2.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.5815"
                                 y3="2.0678"
                                 z3="1.6451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.5497"
                                 y3="0.3742"
                                 z3="2.1415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.0103"
                                 y3="1.0493"
                                 z3="1.4318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.6014"
                                 y3="0.7425"
                                 z3="-2.6532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.9989"
                                 y3="0.3876"
                                 z3="2.6888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.6862"
                                 y3="0.1261"
                                 z3="-1.9459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O3/c1-14(2)6-5-12(17)13-10(8-16)9(7-15)3-4-11(13)14/h3,7-8,10-11,13H,4-6H2,1-2H3">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">1.13250 0.85916 0.97769 0.84519 1.26979 1.15787 0.95917 0.35376 0.27468 0.33221 1.13251 0.85915 0.97938 0.84231 0.95973 1.09366 1.32758 0.34457 0.20293 0.42036 1.13249 0.85918 0.97597 0.84887 1.24056 0.96166 1.18547 0.33619 0.33100 0.31319 1.17432 0.81397 0.71602 0.64304 0.86445 0.89773 0.85608 0.03662 0.18053 -0.01875 1.17437 0.81398 0.72203 0.50011 0.84653 0.86010 0.86094 -0.01734 -0.05922 -0.07723 1.17426 0.81389 0.71784 0.65831 0.85819 0.87923 0.91464 0.03226 0.02835 0.19998 1.17426 0.81414 0.72250 0.63729 0.91246 0.85812 0.90635 0.21629 0.04909 0.19018 1.17419 0.81410 0.72229 0.66263 0.88255 0.93117 0.89216 0.08916 0.21619 0.12801 1.17417 0.81391 0.72041 0.66726 0.87257 0.93931 0.88226 0.07063 0.14224 0.04721 1.17419 0.81410 0.72457 0.65113 0.86918 0.92460 0.91962 0.09852 0.17699 0.21400 1.17463 0.81372 0.79291 0.34575 0.92162 0.87565 0.66441 0.04499 0.05983 0.15392 1.17422 0.81422 0.72388 0.72166 0.91496 0.90158 0.90620 0.22400 0.20173 0.20274 1.17422 0.81421 0.72374 0.71274 0.91911 0.92275 0.88094 0.23759 0.23933 0.15753 1.17434 0.81387 0.75911 0.35362 0.91573 0.79814 0.90562 -0.12641 0.14354 -0.22255 1.17443 0.81388 0.75193 0.60129 0.91186 0.73844 0.93871 0.16801 0.21711 0.11621 1.17462 0.81380 0.79733 0.47926 0.67186 0.86246 0.95514 0.15499 0.06030 0.15600 1.17456 0.81386 0.79708 0.49011 0.91045 0.69724 0.91717 0.13660 0.16670 0.14179 0.51858 0.21365 0.51627 0.22496 0.51759 0.25685 0.51949 0.26094 0.51503 0.23887 0.51558 0.23630 0.50638 0.19620 0.51390 0.24364 0.51253 0.23265 0.51467 0.26038 0.51406 0.26577 0.51800 0.25155 0.51420 0.25773 0.51998 0.26109 0.51441 0.26327 0.51898 0.25148 0.51815 0.29466 0.51923 0.30598</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.4615 0.9917 -1.1865</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6439</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.1568 -114.6814 -91.5522</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4823 5.9013 -5.9127</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.0267 -8.5513 14.5779 -0.4823 5.9013 -5.9127</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.5101 3.3818 -1.6702 11.5173 -4.9955 -17.0092 -25.3878 -8.2896 -6.1512 8.5405</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3506.5185 -1151.4712 -745.8591 -89.6213 67.6524 -7.8455 -11.4083 2.0664 -6.8444 -728.4743 -628.4011 -315.9050 -14.5881 19.0490 -8.7621</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.067709"
                                 y3="-2.678858"
                                 z3="-0.016048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.969217"
                                 y3="2.033699"
                                 z3="1.448898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.164051"
                                 y3="-0.48066"
                                 z3="-0.000534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.866868"
                                 y3="0.770898"
                                 z3="-0.155995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.433505"
                                 y3="0.70334"
                                 z3="-0.037032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.182446"
                                 y3="-0.341254"
                                 z3="0.712038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.935172"
                                 y3="-0.719905"
                                 z3="-0.42913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.356919"
                                 y3="0.699832"
                                 z3="-1.621644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.371642"
                                 y3="-0.243334"
                                 z3="0.685427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.217042"
                                 y3="-1.874258"
                                 z3="0.323955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.697316"
                                 y3="-1.732457"
                                 z3="0.300997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.093527"
                                 y3="1.745397"
                                 z3="-0.980761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.873241"
                                 y3="1.048507"
                                 z3="1.414148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.909245"
                                 y3="0.034974"
                                 z3="-0.700602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.12507"
                                 y3="0.455142"
                                 z3="-1.735356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.786755"
                                 y3="0.821693"
                                 z3="1.706974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.358361"
                                 y3="-0.149597"
                                 z3="-0.914365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.535636"
                                 y3="1.745633"
                                 z3="0.256903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.52773"
                                 y3="-0.197845"
                                 z3="1.758865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.023827"
                                 y3="-0.787057"
                                 z3="-0.238873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.803369"
                                 y3="-0.871347"
                                 z3="-1.518335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.882702"
                                 y3="-0.099616"
                                 z3="-2.188473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.603154"
                                 y3="1.641476"
                                 z3="-2.148422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.784952"
                                 y3="-1.210177"
                                 z3="1.034309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.536405"
                                 y3="-1.872898"
                                 z3="1.386698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.488455"
                                 y3="-2.856474"
                                 z3="-0.099318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.725408"
                                 y3="2.766378"
                                 z3="-0.766391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.190517"
                                 y3="1.746981"
                                 z3="-0.840661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.898249"
                                 y3="1.526699"
                                 z3="-2.045503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.488015"
                                 y3="2.041276"
                                 z3="1.712707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.524229"
                                 y3="0.316041"
                                 z3="2.163935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.976494"
                                 y3="1.080787"
                                 z3="1.479876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.587188"
                                 y3="0.617945"
                                 z3="-2.721062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.865906"
                                 y3="0.438533"
                                 z3="2.756883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.716129"
                                 y3="0.034604"
                                 z3="-1.958509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O3/c1-14(2)6-5-12(17)13-10(8-16)9(7-15)3-4-11(13)14/h3,7-8,10-11,13H,4-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,10,7,17,16,14,9,4,11,6,5,3,2,1/E:(1,2)/CRV:3.3,7.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:35O1O1O1CCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s1s6s10;s5;s5;s9;s8s14;s2s9;s3s14;s4;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.288666 0.000000 4.648906 3.638702 0.000000 3.576847 3.494814 5.186589 0.000000 4.206634 4.833404 6.703053 1.572599 0.000000 2.461113 3.288315 4.406725 1.568055 2.592209 0.000000 3.609076 5.929786 7.116172 2.564173 1.559179 3.003855 0.000000 3.764810 4.076559 4.945778 1.553456 2.612129 2.561323 3.175710 0.000000 2.850278 2.474846 2.885206 2.597612 3.987139 1.557397 4.474149 3.033160 0.000000 2.446031 5.836299 6.539552 3.008350 2.611738 2.576876 1.554149 3.724427 3.958438 0.000000 1.257559 4.755208 5.028996 2.550369 3.010270 1.539316 2.562489 3.119046 2.577957 1.526500 0.000000 5.522510 5.622965 7.654320 2.566690 1.553106 3.961575 2.531223 2.998827 5.164201 3.946190 4.413638 0.000000 4.958618 4.941781 7.339152 2.562801 1.555131 3.108822 2.555151 3.958470 4.496545 3.187738 3.702367 2.503951 0.000000 3.350336 2.935788 2.416634 2.923181 4.443705 2.551915 4.910389 2.534926 1.512465 4.660593 3.304720 5.294503 5.326499 0.000000 3.727732 3.652931 3.622256 2.561620 3.950868 2.886794 4.424085 1.506351 2.531572 4.564710 3.500487 4.475570 5.124251 1.364620 0.000000 4.263540 1.252539 3.203630 3.242676 4.567948 2.494011 5.407038 3.961045 1.533022 5.021083 3.830282 5.647504 4.674692 2.535814 3.524460 0.000000 4.246472 3.504500 1.262468 4.390330 5.919706 3.901184 6.337923 3.876219 2.552484 5.965988 4.520074 6.724751 6.759459 1.476380 2.455061 3.206988 0.000000 4.473773 2.788928 5.206699 1.109192 2.185104 2.164945 3.508175 2.157447 2.788787 3.991895 3.482125 2.841588 2.699925 3.133786 2.896965 2.889614 4.486310 0.000000 3.108100 3.363125 5.018792 2.172594 2.769360 1.111591 3.294791 3.501834 2.182190 2.779047 2.123482 4.226707 2.678366 3.470163 3.920168 2.529622 4.717011 2.456228 0.000000 4.513228 6.835335 8.197074 3.521432 2.188869 3.982359 1.107193 4.191552 5.501005 2.182488 3.500131 2.798067 2.725000 6.007518 5.503967 6.335397 7.440386 4.339100 4.069499 0.000000 3.710398 6.326242 7.141519 2.881489 2.193330 3.482069 1.107553 2.909364 4.762530 2.177991 2.913236 2.687103 3.505736 4.868145 4.152024 5.859884 6.233187 3.891358 4.046255 1.770210 0.000000 3.503599 5.090672 5.513799 2.211111 2.770997 2.993612 2.773568 1.112142 3.655410 3.352926 2.982952 3.122561 4.273091 3.166519 2.131717 4.811373 4.428596 3.083060 3.964484 3.760343 2.175687 0.000000 4.864397 4.439779 5.642971 2.190254 2.947584 3.505773 3.737699 1.106716 3.934848 4.591042 4.170365 2.752488 4.265772 3.314993 2.136532 4.609531 4.519340 2.408525 4.319222 4.609246 3.398858 1.763846 0.000000 2.491825 3.275450 2.695033 3.517618 4.754440 2.174751 4.966044 3.910222 1.107849 4.118442 2.640488 6.049420 5.190828 2.139105 3.298451 2.140322 2.719886 3.837487 2.626461 5.961706 5.261511 4.328516 4.895381 0.000000 3.065727 5.963723 6.982754 3.486677 2.945267 2.888291 2.187611 4.518764 4.291864 1.109693 2.140262 4.359737 2.940888 5.268834 5.345408 5.104225 6.558425 4.286406 2.641796 2.456412 3.084412 4.319851 5.346528 4.386058 0.000000 2.563680 6.795704 7.064706 3.973737 3.560782 3.507465 2.207546 4.416813 4.727015 1.103437 2.152172 4.724433 4.205653 5.297337 5.167299 5.921910 6.494362 5.011964 3.790197 2.580568 2.460389 3.813565 5.290060 4.717776 1.782685 0.000000 6.165640 5.242502 7.654701 2.794404 2.207555 4.278994 3.508834 3.257578 5.286962 4.794037 5.048960 1.106286 2.779872 5.380047 4.594223 5.500813 6.748115 2.623767 4.471389 3.819825 3.715446 3.692127 2.771169 6.276852 5.118046 5.667239 0.000000 6.196816 6.577736 8.687174 3.531026 2.195928 4.778727 2.798352 4.050053 6.101468 4.285359 5.060863 1.105901 2.703192 6.337009 5.542994 6.563107 7.783829 3.816124 4.894475 2.609843 3.039582 4.020964 3.819757 6.925787 4.560783 4.963708 1.786402 0.000000 5.531935 6.013328 7.621514 2.875410 2.219879 4.297542 2.767897 2.705869 5.368703 4.200581 4.579549 1.104372 3.492632 5.210183 4.175107 6.043788 6.575303 3.306198 4.802773 3.143931 2.457139 2.593795 2.300267 6.237637 4.844398 4.813291 1.789638 1.780484 0.000000 5.639147 4.465039 7.317468 2.781011 2.203322 3.463154 3.523001 4.178390 4.601272 4.163348 4.409149 2.776501 1.105950 5.402334 5.240166 4.445343 6.773592 2.453274 2.976325 3.763888 4.361474 4.730714 4.315189 5.412063 3.928025 5.222201 2.593849 3.082987 3.815392 0.000000 4.521049 4.863402 7.074797 2.887181 2.236624 2.832665 2.822419 4.378943 4.204367 2.877030 3.317303 3.500896 1.104760 5.285856 5.342397 4.364525 6.655646 3.104030 2.100992 3.039590 3.879036 4.670207 4.903440 4.708975 2.322864 3.897236 3.825106 3.721787 4.396015 1.783635 0.000000 5.720865 6.021667 8.420107 3.527305 2.196427 4.123903 2.823323 4.781828 5.566597 3.628239 4.478517 2.697420 1.105680 6.363186 6.062598 5.773537 7.813215 3.711763 3.688726 2.538736 3.765146 4.941830 4.985814 6.216213 3.287368 4.495569 3.074435 2.423740 3.713455 1.786705 1.778158 0.000000 4.527122 4.420279 3.904923 3.553218 4.835006 3.979679 5.243524 2.234945 3.520288 5.473150 4.458272 5.119462 6.097604 2.127400 1.100761 4.437210 2.643922 3.827053 5.020771 6.294345 4.789733 2.626577 2.484578 4.181382 6.331036 5.962885 5.199518 6.180009 4.626161 6.188009 6.392034 6.986892 0.000000 4.543213 2.065442 3.705366 4.007915 5.134298 2.997533 5.877331 4.917390 2.236106 5.285698 4.161092 6.346169 4.963318 3.481227 4.552947 1.120440 4.006418 3.704837 2.670302 6.720535 6.464937 5.683397 5.621863 2.385804 5.157564 6.162420 6.237988 7.164819 6.851583 4.755599 4.431691 6.014721 5.487964 0.000000 4.944391 4.319549 2.073595 4.979463 6.477444 4.740462 6.866447 4.140739 3.544611 6.637463 5.263684 7.089021 7.471453 2.201626 2.634433 4.216368 1.119001 5.090498 5.646525 7.971147 6.596844 4.606533 4.612408 3.773047 7.343239 7.093080 7.097685 8.166815 6.781144 7.483045 7.484372 8.490785 2.335415 5.081477 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7815181 0.3515503 0.3207903</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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8983 LenP2D= 30315.</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= 206 RedAO= T EigKep= 1.16D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35.</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">-768.536223504693</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.660406329520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124182824828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.788378780007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127972450487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.029597142319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.758781637688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.843443705353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.813846563035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.913424132772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069980427419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916301476246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002877343474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916430051625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128575379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916447322084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017270459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916450994566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003672482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916715077228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264082662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916715437951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916715353646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916715662988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916715674634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916715676314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916715676471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916715676528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.916715676498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-768.916715676</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.660742276051e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.361897183744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.542463357265e+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=231886761.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148812 IEndB=      148812 NGot=  2818572288 MDV=  2591120296</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2591120296 LenY=  2591077419</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=  21321 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">2.54213696e+00 3.90160235e-01 -4.66821721e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028219734 -0.030572751 -0.012302992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008186351 0.041086299 -0.006529375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040411271 -0.019656129 0.039106364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002713823 0.005926621 -0.002512108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004292263 0.000870548 0.001236685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001521143 -0.003021473 -0.005184728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003564224 0.006634382 -0.001167145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001344358 0.003367843 0.004680138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006356081 -0.001702430 -0.004197502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001415948 -0.002508490 -0.004092328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014971670 0.013662326 0.014239563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003498756 -0.000927126 -0.001516633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002277796 -0.000694276 -0.000320632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006817961 -0.012351541 -0.007624833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021430548 0.006153069 -0.007755474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007812366 -0.019485360 0.015543624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027646098 0.012834697 -0.018536546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001853844 0.004973652 0.002646831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005620387 0.002785892 0.007497296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006418806 0.002137524 0.000570330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001201229 -0.000505038 -0.006966007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006263742 -0.005992862 -0.006332102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004174222 0.004235781 -0.004092765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000548956 -0.008095796 -0.000079175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003286210 0.001928574 0.008351644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000749828 -0.006151722 -0.000018015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002111871 0.006636021 0.000901492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005753332 -0.000765145 0.002183364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001718304 -0.001021577 -0.006338000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002347583 0.005936213 0.001400668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002950307 -0.004644147 0.005987978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006005625 -0.000379424 -0.001005553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005708749 0.001455786 -0.006767660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001312261 -0.005075815 0.009803093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000498901 0.002925875 -0.010809496</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041086299</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010739632</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">1</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">-768.928982215580</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929070630496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088414915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929071636404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001005908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929071668989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929071944250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929071960798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929071960903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929071961126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929071961098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-768.929071961</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.651183394805e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.337740205127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.530967237770e+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=231886761.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148812 IEndB=      148812 NGot=  2818572288 MDV=  2591120296</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2591120296 LenY=  2591077419</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=  21321 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"/>
                  </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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.651183394805D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2179.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 17:21:01 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.162016 -0.162190 -0.184563 -0.164010 0.375749 -0.276946 -0.480685 -0.512450 -0.329972 -0.566894 0.152570 -0.785204 -0.782160 0.484988 -0.431863 -0.125754 -0.245566 0.267772 0.258766 0.225558 0.219570 0.246101 0.248121 0.297418 0.242465 0.254818 0.224946 0.220167 0.230442 0.228070 0.218929 0.222315 0.229536 0.187191 0.174781</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.13255 0.85911 0.98000 0.85843 1.24840 1.15441 0.96046 0.35420 0.29192 0.34030 1.13257 0.85910 0.98220 0.85279 0.94375 1.07735 1.33697 0.34743 0.21043 0.43407 1.13257 0.85912 0.97947 0.86661 1.22773 0.94962 1.17705 0.34950 0.34566 0.32112 1.17435 0.81397 0.71590 0.65004 0.86316 0.89077 0.84975 0.03526 0.18025 -0.01763 1.17440 0.81398 0.72150 0.51132 0.84566 0.85467 0.85658 -0.00522 -0.06160 -0.07806 1.17431 0.81389 0.71565 0.67513 0.85572 0.86801 0.90571 0.02849 0.02824 0.19946 1.17431 0.81416 0.72135 0.65421 0.90366 0.84722 0.90200 0.20562 0.04671 0.19522 1.17422 0.81412 0.72067 0.67839 0.87517 0.92453 0.89016 0.09645 0.21216 0.12869 1.17423 0.81392 0.71733 0.69640 0.86357 0.92642 0.87449 0.06275 0.13533 0.05170 1.17425 0.81412 0.72265 0.67003 0.85847 0.91578 0.91121 0.09941 0.17697 0.20637 1.17469 0.81375 0.79250 0.36403 0.91069 0.86576 0.65639 0.04595 0.06166 0.15849 1.17425 0.81424 0.72241 0.72962 0.90967 0.89492 0.90183 0.22278 0.19790 0.20499 1.17425 0.81424 0.72225 0.72354 0.91539 0.91733 0.87348 0.23656 0.23965 0.15239 1.17439 0.81393 0.75848 0.37847 0.90599 0.78952 0.89896 -0.13338 0.16620 -0.21709 1.17447 0.81392 0.75304 0.60747 0.90523 0.72359 0.93531 0.14608 0.22176 0.10938 1.17470 0.81381 0.79646 0.50123 0.64628 0.85495 0.94940 0.16466 0.05236 0.15704 1.17462 0.81391 0.79429 0.50904 0.90296 0.67608 0.91114 0.13011 0.17775 0.13792 0.51427 0.21489 0.51080 0.23993 0.51342 0.26820 0.51533 0.26987 0.50793 0.24940 0.51102 0.24081 0.50239 0.20918 0.50747 0.26002 0.50887 0.23909 0.51020 0.26631 0.51038 0.27356 0.51421 0.25767 0.50999 0.26275 0.51504 0.27199 0.51062 0.27062 0.51279 0.26787 0.51019 0.31025 0.51159 0.31806</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.179792 -0.176656 -0.208450 -0.155818 0.366785 -0.264606 -0.464453 -0.514574 -0.316156 -0.549236 0.156084 -0.772618 -0.769079 0.464538 -0.390256 -0.110891 -0.227829 0.270834 0.249273 0.218381 0.214802 0.242670 0.248169 0.288430 0.232510 0.252042 0.223496 0.216054 0.228117 0.227253 0.212968 0.218757 0.219339 0.179565 0.170348</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">2.69495521e+00 3.27317313e-01 -5.60239585e-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">6.8499 0.8320 -1.4240</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0456</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.1583 -115.6291 -91.7068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1037 6.4232 -6.2647</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3269 -8.7977 15.1246 -0.1037 6.4232 -6.2647</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.9388 -0.0343 -3.5720 13.8684 -6.2321 -19.2132 -24.1784 -9.3614 -6.8764 8.3298</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3531.9366 -1190.7174 -773.9141 -90.2233 84.2209 -17.2220 -34.3745 9.3354 -26.0438 -732.4329 -633.0603 -331.1307 -17.8144 22.1416 -8.6751</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">-768.929072</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.465E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.242E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.7039287,-6.5408533,11.2447819,-0.077066,4.7755126,-4.6576425</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.6949552 0.3273173 -0.5602396</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="-0.06770911"
                        y3="-2.67885767"
                        z3="-0.01604766">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000171559 -0.000259283 0.000184503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000034909 0.000244457 -0.000096546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000045125 -0.000241702 0.000116970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000607 -0.000039599 0.000008147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000074948 0.000000392 0.000005087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000049337 -0.000095204 0.000200012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002434 0.000033979 0.000067704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000055762 0.000033761 0.000064188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000103991 0.000004143 -0.000039384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000072188 -0.000050300 0.000177665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000100401 0.000336408 -0.000712438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000093216 -0.000034311 0.000054701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000058604 0.000034552 0.000028223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000034714 -0.000198177 -0.000174170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000060952 -0.000012276 0.000020025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000203921 -0.000097406 0.000152726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000098547 0.000490504 0.000130397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000070337 0.000019407 0.000013823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015831 0.000073071 0.000026406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000035956 0.000004242 0.000019035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004108 -0.000039163 -0.000075123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002184 -0.000017838 -0.000015488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000041171 0.000057916 -0.000019568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007335 -0.000055980 0.000025845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000085047 0.000001602 0.000033843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016518 -0.000099152 -0.000011540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000024177 0.000053166 0.000003669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000053882 -0.000002368 0.000024706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000073429 -0.000012256 -0.000098942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000018864 0.000064057 0.000016530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000030566 -0.000001448 0.000013527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000054240 0.000017570 0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000031117 -0.000008976 -0.000066881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000053322 -0.000073754 0.000098188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000054435 -0.000130032 -0.000175971</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.96921655"
                        y3="2.03369902"
                        z3="1.44889811"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.16405058"
                        y3="-0.48066047"
                        z3="-0.00053419"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.86686803"
                        y3="0.77089833"
                        z3="-0.15599502"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.43350468"
                        y3="0.70333972"
                        z3="-0.0370316"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.18244558"
                        y3="-0.34125368"
                        z3="0.71203831"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.93517225"
                        y3="-0.71990534"
                        z3="-0.42913039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.35691853"
                        y3="0.69983218"
                        z3="-1.62164385"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.37164224"
                        y3="-0.24333389"
                        z3="0.6854271"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.21704174"
                        y3="-1.87425793"
                        z3="0.32395495"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.69731557"
                        y3="-1.7324574"
                        z3="0.30099688"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.09352705"
                        y3="1.74539699"
                        z3="-0.98076107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87324071"
                        y3="1.04850722"
                        z3="1.41414838"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.90924531"
                        y3="0.03497424"
                        z3="-0.70060238"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.12506954"
                        y3="0.4551417"
                        z3="-1.73535621"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.78675465"
                        y3="0.82169303"
                        z3="1.70697357"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.35836107"
                        y3="-0.14959699"
                        z3="-0.91436544"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.53563601"
                        y3="1.74563269"
                        z3="0.25690324"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.52773014"
                        y3="-0.19784463"
                        z3="1.758865"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.023827"
                        y3="-0.78705689"
                        z3="-0.23887347"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.80336919"
                        y3="-0.87134664"
                        z3="-1.51833549"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.88270217"
                        y3="-0.0996156"
                        z3="-2.18847296"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.60315362"
                        y3="1.64147592"
                        z3="-2.14842159"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.78495208"
                        y3="-1.2101775"
                        z3="1.03430915"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.53640532"
                        y3="-1.87289788"
                        z3="1.3866985"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.48845458"
                        y3="-2.85647385"
                        z3="-0.09931805"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.72540833"
                        y3="2.7663782"
                        z3="-0.76639079"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.19051699"
                        y3="1.7469808"
                        z3="-0.84066114"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.89824928"
                        y3="1.5266992"
                        z3="-2.04550266"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.48801539"
                        y3="2.041276"
                        z3="1.7127068"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.52422923"
                        y3="0.31604103"
                        z3="2.16393493"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9764936"
                        y3="1.0807871"
                        z3="1.47987642"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.58718843"
                        y3="0.61794545"
                        z3="-2.72106171"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.86590644"
                        y3="0.43853321"
                        z3="2.75688318"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.71612902"
                        y3="0.0346043"
                        z3="-1.95850887"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O3/c1-14(2)6-5-12(17)13-10(8-16)9(7-15)3-4-11(13)14/h3,7-8,10-11,13H,4-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,10,7,17,16,14,9,4,11,6,5,3,2,1/E:(1,2)/CRV:3.3,7.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:35O1O1O1CCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s1s6s10;s5;s5;s9;s8s14;s2s9;s3s14;s4;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160400</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18O3)]</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="-0.06771"
                        y3="-2.67886"
                        z3="-0.01605"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.96922"
                        y3="2.0337"
                        z3="1.4489"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.16405"
                        y3="-0.48066"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.86687"
                        y3="0.7709"
                        z3="-0.1560"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.43351"
                        y3="0.70334"
                        z3="-0.03703"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.18245"
                        y3="-0.34125"
                        z3="0.71204"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.93517"
                        y3="-0.71991"
                        z3="-0.42913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.35692"
                        y3="0.69983"
                        z3="-1.62164"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.37164"
                        y3="-0.24333"
                        z3="0.68543"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.21704"
                        y3="-1.87426"
                        z3="0.32396"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.69732"
                        y3="-1.73246"
                        z3="0.3010"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.09353"
                        y3="1.7454"
                        z3="-0.98076"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87324"
                        y3="1.04851"
                        z3="1.41415"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.90925"
                        y3="0.03497"
                        z3="-0.7006"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.12507"
                        y3="0.45514"
                        z3="-1.73536"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.78676"
                        y3="0.82169"
                        z3="1.70697"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.35836"
                        y3="-0.1496"
                        z3="-0.91437"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.53564"
                        y3="1.74563"
                        z3="0.2569"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.52773"
                        y3="-0.19785"
                        z3="1.75887"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.02383"
                        y3="-0.78706"
                        z3="-0.23887"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.80337"
                        y3="-0.87135"
                        z3="-1.51834"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.8827"
                        y3="-0.09962"
                        z3="-2.18847"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.60315"
                        y3="1.64148"
                        z3="-2.14842"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.78495"
                        y3="-1.21018"
                        z3="1.03431"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.53641"
                        y3="-1.8729"
                        z3="1.3867"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.48846"
                        y3="-2.85647"
                        z3="-0.09932"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.72541"
                        y3="2.76638"
                        z3="-0.76639"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.19052"
                        y3="1.74698"
                        z3="-0.84066"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.89825"
                        y3="1.5267"
                        z3="-2.0455"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.48802"
                        y3="2.04128"
                        z3="1.71271"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.52423"
                        y3="0.31604"
                        z3="2.16393"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.97649"
                        y3="1.08079"
                        z3="1.47988"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.58719"
                        y3="0.61795"
                        z3="-2.72106"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.86591"
                        y3="0.43853"
                        z3="2.75688"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.71613"
                        y3="0.0346"
                        z3="-1.95851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O3/c1-14(2)6-5-12(17)13-10(8-16)9(7-15)3-4-11(13)14/h3,7-8,10-11,13H,4-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,10,7,17,16,14,9,4,11,6,5,3,2,1/E:(1,2)/CRV:3.3,7.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:35O1O1O1CCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s1s6s10;s5;s5;s9;s8s14;s2s9;s3s14;s4;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21429.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=000160400-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000160400</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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">0.000740 0.000140 0.117993 0.018133</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.352203e-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">1272.7255443834</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-0.067709"
                                 y3="-2.678858"
                                 z3="-0.016048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.969217"
                                 y3="2.033699"
                                 z3="1.448898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.164051"
                                 y3="-0.48066"
                                 z3="-0.000534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.866868"
                                 y3="0.770898"
                                 z3="-0.155995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.433505"
                                 y3="0.70334"
                                 z3="-0.037032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.182446"
                                 y3="-0.341254"
                                 z3="0.712038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.935172"
                                 y3="-0.719905"
                                 z3="-0.42913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.356919"
                                 y3="0.699832"
                                 z3="-1.621644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.371642"
                                 y3="-0.243334"
                                 z3="0.685427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.217042"
                                 y3="-1.874258"
                                 z3="0.323955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.697316"
                                 y3="-1.732457"
                                 z3="0.300997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.093527"
                                 y3="1.745397"
                                 z3="-0.980761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.873241"
                                 y3="1.048507"
                                 z3="1.414148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.909245"
                                 y3="0.034974"
                                 z3="-0.700602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.12507"
                                 y3="0.455142"
                                 z3="-1.735356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.786755"
                                 y3="0.821693"
                                 z3="1.706974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.358361"
                                 y3="-0.149597"
                                 z3="-0.914365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.535636"
                                 y3="1.745633"
                                 z3="0.256903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.52773"
                                 y3="-0.197845"
                                 z3="1.758865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.023827"
                                 y3="-0.787057"
                                 z3="-0.238873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.803369"
                                 y3="-0.871347"
                                 z3="-1.518335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.882702"
                                 y3="-0.099616"
                                 z3="-2.188473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.603154"
                                 y3="1.641476"
                                 z3="-2.148422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.784952"
                                 y3="-1.210177"
                                 z3="1.034309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.536405"
                                 y3="-1.872898"
                                 z3="1.386698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.488455"
                                 y3="-2.856474"
                                 z3="-0.099318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.725408"
                                 y3="2.766378"
                                 z3="-0.766391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.190517"
                                 y3="1.746981"
                                 z3="-0.840661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.898249"
                                 y3="1.526699"
                                 z3="-2.045503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.488015"
                                 y3="2.041276"
                                 z3="1.712707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.524229"
                                 y3="0.316041"
                                 z3="2.163935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.976494"
                                 y3="1.080787"
                                 z3="1.479876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.587188"
                                 y3="0.617945"
                                 z3="-2.721062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.865906"
                                 y3="0.438533"
                                 z3="2.756883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.716129"
                                 y3="0.034604"
                                 z3="-1.958509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O3/c1-14(2)6-5-12(17)13-10(8-16)9(7-15)3-4-11(13)14/h3,7-8,10-11,13H,4-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,10,7,17,16,14,9,4,11,6,5,3,2,1/E:(1,2)/CRV:3.3,7.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:35O1O1O1CCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s1s6s10;s5;s5;s9;s8s14;s2s9;s3s14;s4;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.288666 0.000000 4.648907 3.638702 0.000000 3.576847 3.494814 5.186590 0.000000 4.206635 4.833405 6.703054 1.572599 0.000000 2.461113 3.288315 4.406725 1.568055 2.592209 0.000000 3.609076 5.929785 7.116172 2.564172 1.559178 3.003854 0.000000 3.764810 4.076560 4.945779 1.553456 2.612129 2.561322 3.175710 0.000000 2.850278 2.474846 2.885206 2.597611 3.987140 1.557397 4.474148 3.033160 0.000000 2.446032 5.836299 6.539553 3.008350 2.611739 2.576876 1.554149 3.724426 3.958438 0.000000 1.257559 4.755208 5.028996 2.550368 3.010270 1.539315 2.562488 3.119046 2.577957 1.526500 0.000000 5.522510 5.622965 7.654320 2.566690 1.553105 3.961575 2.531222 2.998827 5.164201 3.946190 4.413638 0.000000 4.958618 4.941782 7.339152 2.562801 1.555131 3.108822 2.555150 3.958470 4.496545 3.187738 3.702366 2.503951 0.000000 3.350336 2.935788 2.416635 2.923181 4.443705 2.551915 4.910389 2.534927 1.512464 4.660593 3.304720 5.294503 5.326499 0.000000 3.727732 3.652930 3.622256 2.561621 3.950869 2.886794 4.424085 1.506352 2.531572 4.564710 3.500488 4.475571 5.124251 1.364620 0.000000 4.263541 1.252539 3.203630 3.242676 4.567949 2.494012 5.407038 3.961046 1.533023 5.021084 3.830282 5.647504 4.674693 2.535814 3.524461 0.000000 4.246472 3.504499 1.262468 4.390330 5.919707 3.901184 6.337923 3.876220 2.552484 5.965988 4.520074 6.724751 6.759459 1.476380 2.455061 3.206987 0.000000 4.473773 2.788929 5.206699 1.109192 2.185104 2.164945 3.508175 2.157447 2.788787 3.991896 3.482125 2.841587 2.699926 3.133786 2.896965 2.889614 4.486310 0.000000 3.108101 3.363125 5.018792 2.172594 2.769361 1.111591 3.294791 3.501834 2.182190 2.779047 2.123481 4.226707 2.678366 3.470163 3.920168 2.529623 4.717011 2.456229 0.000000 4.513228 6.835336 8.197075 3.521432 2.188869 3.982359 1.107193 4.191552 5.501005 2.182488 3.500131 2.798067 2.724999 6.007518 5.503968 6.335397 7.440386 4.339100 4.069499 0.000000 3.710398 6.326242 7.141519 2.881488 2.193330 3.482068 1.107553 2.909363 4.762529 2.177990 2.913235 2.687104 3.505735 4.868145 4.152024 5.859884 6.233187 3.891358 4.046255 1.770211 0.000000 3.503598 5.090672 5.513800 2.211111 2.770997 2.993612 2.773568 1.112142 3.655410 3.352926 2.982951 3.122561 4.273091 3.166519 2.131718 4.811374 4.428596 3.083061 3.964484 3.760343 2.175687 0.000000 4.864397 4.439780 5.642972 2.190255 2.947584 3.505773 3.737699 1.106716 3.934848 4.591042 4.170365 2.752488 4.265772 3.314993 2.136532 4.609532 4.519341 2.408526 4.319222 4.609247 3.398858 1.763846 0.000000 2.491826 3.275449 2.695034 3.517617 4.754440 2.174751 4.966044 3.910221 1.107849 4.118442 2.640488 6.049420 5.190828 2.139104 3.298451 2.140322 2.719885 3.837486 2.626461 5.961706 5.261510 4.328516 4.895381 0.000000 3.065726 5.963724 6.982754 3.486676 2.945267 2.888291 2.187610 4.518763 4.291863 1.109692 2.140261 4.359737 2.940887 5.268833 5.345408 5.104225 6.558424 4.286406 2.641796 2.456411 3.084411 4.319851 5.346528 4.386058 0.000000 2.563680 6.795705 7.064707 3.973737 3.560783 3.507465 2.207546 4.416813 4.727015 1.103437 2.152172 4.724433 4.205653 5.297337 5.167299 5.921910 6.494362 5.011964 3.790197 2.580568 2.460388 3.813565 5.290061 4.717776 1.782685 0.000000 6.165640 5.242502 7.654700 2.794404 2.207555 4.278993 3.508834 3.257577 5.286961 4.794037 5.048959 1.106286 2.779872 5.380047 4.594223 5.500813 6.748115 2.623767 4.471390 3.819826 3.715446 3.692127 2.771169 6.276851 5.118046 5.667239 0.000000 6.196816 6.577736 8.687175 3.531027 2.195927 4.778727 2.798352 4.050053 6.101468 4.285359 5.060862 1.105901 2.703192 6.337009 5.542995 6.563108 7.783829 3.816124 4.894476 2.609843 3.039583 4.020965 3.819757 6.925787 4.560783 4.963709 1.786402 0.000000 5.531935 6.013328 7.621514 2.875410 2.219879 4.297542 2.767897 2.705868 5.368702 4.200581 4.579549 1.104372 3.492632 5.210182 4.175107 6.043789 6.575303 3.306198 4.802773 3.143931 2.457139 2.593795 2.300267 6.237636 4.844398 4.813291 1.789638 1.780484 0.000000 5.639147 4.465039 7.317468 2.781012 2.203323 3.463154 3.523001 4.178389 4.601271 4.163348 4.409148 2.776501 1.105951 5.402333 5.240166 4.445343 6.773592 2.453274 2.976325 3.763888 4.361474 4.730714 4.315189 5.412062 3.928025 5.222202 2.593850 3.082987 3.815393 0.000000 4.521049 4.863402 7.074797 2.887181 2.236624 2.832665 2.822418 4.378942 4.204366 2.877030 3.317302 3.500896 1.104761 5.285855 5.342397 4.364525 6.655645 3.104031 2.100992 3.039590 3.879036 4.670207 4.903441 4.708974 2.322865 3.897236 3.825106 3.721787 4.396015 1.783635 0.000000 5.720865 6.021668 8.420107 3.527305 2.196427 4.123903 2.823322 4.781828 5.566597 3.628239 4.478516 2.697419 1.105680 6.363186 6.062599 5.773538 7.813215 3.711763 3.688727 2.538736 3.765145 4.941830 4.985814 6.216213 3.287369 4.495569 3.074435 2.423739 3.713455 1.786706 1.778158 0.000000 4.527121 4.420280 3.904924 3.553217 4.835006 3.979679 5.243523 2.234945 3.520288 5.473150 4.458272 5.119462 6.097604 2.127401 1.100761 4.437211 2.643923 3.827053 5.020771 6.294345 4.789732 2.626576 2.484579 4.181382 6.331035 5.962885 5.199518 6.180009 4.626160 6.188009 6.392033 6.986892 0.000000 4.543213 2.065442 3.705366 4.007914 5.134298 2.997533 5.877330 4.917390 2.236106 5.285698 4.161091 6.346168 4.963317 3.481227 4.552947 1.120440 4.006417 3.704837 2.670302 6.720534 6.464936 5.683397 5.621863 2.385804 5.157564 6.162420 6.237987 7.164818 6.851583 4.755598 4.431690 6.014722 5.487964 0.000000 4.944391 4.319549 2.073595 4.979463 6.477444 4.740462 6.866447 4.140740 3.544611 6.637463 5.263684 7.089021 7.471453 2.201627 2.634433 4.216368 1.119002 5.090499 5.646525 7.971148 6.596844 4.606533 4.612408 3.773047 7.343239 7.093080 7.097685 8.166815 6.781144 7.483045 7.484372 8.490786 2.335415 5.081477 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18O3</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="-0.235705"
                                 y3="2.700077"
                                 z3="-0.206136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.010717"
                                 y3="-2.172148"
                                 z3="-1.245727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.266498"
                                 y3="0.393616"
                                 z3="0.006654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.799678"
                                 y3="-0.697354"
                                 z3="0.21728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.362739"
                                 y3="-0.595917"
                                 z3="0.077217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.076648"
                                 y3="0.316897"
                                 z3="-0.735254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.825851"
                                 y3="0.869203"
                                 z3="0.341771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.299084"
                                 y3="-0.515969"
                                 z3="1.67664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.473693"
                                 y3="0.177697"
                                 z3="-0.684748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.068781"
                                 y3="1.934336"
                                 z3="-0.499487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.554032"
                                 y3="1.752093"
                                 z3="-0.449235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.059923"
                                 y3="-1.534589"
                                 z3="1.099454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.80122"
                                 y3="-1.051045"
                                 z3="-1.343706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.992393"
                                 y3="0.003548"
                                 z3="0.725278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.188473"
                                 y3="-0.304476"
                                 z3="1.784061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.865496"
                                 y3="-0.981902"
                                 z3="-1.607776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.444583"
                                 y3="0.16463"
                                 z3="0.937164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.493743"
                                 y3="-1.712733"
                                 z3="-0.10786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.417949"
                                 y3="0.094532"
                                 z3="-1.769518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.910614"
                                 y3="0.950638"
                                 z3="0.135528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.698026"
                                 y3="1.10922"
                                 z3="1.415422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.805746"
                                 y3="0.343466"
                                 z3="2.168093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.576568"
                                 y3="-1.401903"
                                 z3="2.279088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.917551"
                                 y3="1.099179"
                                 z3="-1.110412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.379927"
                                 y3="1.851356"
                                 z3="-1.561429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.314786"
                                 y3="2.95636"
                                 z3="-0.164043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.719976"
                                 y3="-2.580134"
                                 z3="0.976417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.155395"
                                 y3="-1.517097"
                                 z3="0.948946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.866511"
                                 y3="-1.23147"
                                 z3="2.143651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.442713"
                                 y3="-2.076158"
                                 z3="-1.55285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.425376"
                                 y3="-0.395372"
                                 z3="-2.149517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.904412"
                                 y3="-1.057604"
                                 z3="-1.417568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.638132"
                                 y3="-0.395602"
                                 z3="2.784649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.96375"
                                 y3="-0.692093"
                                 z3="-2.685617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.788871"
                                 y3="0.060128"
                                 z3="1.996744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O3/c1-14(2)6-5-12(17)13-10(8-16)9(7-15)3-4-11(13)14/h3,7-8,10-11,13H,4-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,15,8,10,7,17,16,14,9,4,11,6,5,3,2,1/E:(1,2)/CRV:3.3,7.3,8.3,9.3,12.3,15.1,16.1,17.1/rA:35O1O1O1CCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7;s1s6s10;s5;s5;s9;s8s14;s2s9;s3s14;s4;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7815181 0.3515503 0.3207903</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= 9591 NPrTT= 48616 LenC2= 8983 LenP2D= 30315.</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= 206 RedAO= T EigKep= 1.16D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 202 202 202 203 MxSgAt= 35 MxSgA2= 35.</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">-768.557347803450</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.670917091382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113569287932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.777928397121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107011305739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.077128020007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.700800377115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.868789026162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.791661006155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.919126030640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050337004479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.928402684295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009276653654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.928582047806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179363511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.928609275122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027227316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.928613450066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004174944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929034734861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000421284795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929035021787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000286926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929035036145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929035435465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000399320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929035445973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929035447508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929035447681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929035447694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.929035447663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-768.929035448</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.651184723239e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.337740260688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.530967208533e+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=231887929.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      149980 IEndB=      149980 NGot=  2818572288 MDV=  2591119128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2591119128 LenY=  2591076251</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=  21321 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 2818571728 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=231748212.</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= 21321 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 2.95D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.39D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 3.77D-01 3.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 1.88D-04 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 2.52D-08 1.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 3.91D-12 1.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 1.06D-15 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 488 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 151.81 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">183.297 -5.896 134.118 8.663 -2.874 138.026</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">316.028 -25.057 256.069 50.882 -12.942 265.630</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">PT2316.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 17:25:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.77152 -18.77132 -18.76032 -10.00191 -9.99345 -9.98130 -9.93745 -9.93621 -9.93608 -9.93006 -9.92683 -9.92657 -9.92337 -9.92013 -9.91800 -9.90113 -9.89986 -0.96712 -0.96376 -0.94902 -0.80446 -0.76626 -0.72360 -0.70558 -0.69903 -0.64056 -0.62436 -0.60838 -0.58441 -0.54654 -0.54326 -0.51816 -0.48390 -0.45616 -0.44986 -0.44595 -0.43561 -0.42741 -0.42045 -0.40678 -0.40042 -0.38743 -0.38560 -0.38251 -0.37093 -0.36738 -0.35816 -0.35258 -0.34609 -0.34497 -0.33859 -0.33461 -0.33383 -0.32664 -0.32069 -0.31118 -0.29041 -0.28505 -0.28396 -0.24387 -0.21427 -0.20761 -0.20539</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.09836 -0.08489 -0.07501 0.00400 0.05353 0.06569 0.07322 0.07943 0.08802 0.09717 0.10317 0.10794 0.11016 0.11120 0.11607 0.12525 0.12849 0.13518 0.14088 0.14762 0.14977 0.15313 0.16389 0.17477 0.17634 0.18249 0.18517 0.19035 0.19557 0.19833 0.20601 0.21492 0.22257 0.23873 0.24242 0.25000 0.26124 0.26928 0.27255 0.27977 0.29320 0.29504 0.30408 0.31278 0.32015 0.32966 0.33934 0.34301 0.34388 0.35225 0.36228 0.36600 0.37050 0.37416 0.39185 0.39430 0.39851 0.41569 0.43376 0.44936 0.45324 0.45760 0.46588 0.47427 0.47583 0.48946 0.49717 0.50543 0.51217 0.51794 0.53236 0.54735 0.55176 0.57494 0.58087 0.60213 0.63602 0.65548 0.67474 0.68742 0.71660 0.73698 0.75026 0.76393 0.76684 0.79555 0.81723 0.82886 0.83507 0.85974 0.88455 0.89110 0.89891 0.91792 0.92416 0.93797 0.95081 0.96349 0.98023 0.99347 1.02862 1.03455 1.05317 1.05826 1.07990 1.08967 1.10388 1.10895 1.11927 1.15259 1.15607 1.16829 1.17057 1.19240 1.24757 1.25917 1.29875 1.31783 1.33945 1.36438 1.41478 1.46545 1.52600 1.67415 1.69000 1.73179 22.34884 22.44971 22.49814 22.52985 22.54253 22.60301 22.62949 22.63540 22.63715 22.65216 22.68172 22.69905 22.71609 22.73260 41.51989 41.53173 41.54551</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.179829 -0.176648 -0.208435 -0.155605 0.366447 -0.264353 -0.464368 -0.514691 -0.316259 -0.549541 0.156306 -0.772543 -0.768837 0.464320 -0.390162 -0.110881 -0.227809 0.270833 0.249153 0.218405 0.214834 0.242693 0.248185 0.288475 0.232556 0.252068 0.223477 0.216035 0.228098 0.227205 0.212932 0.218698 0.219296 0.179584 0.170362</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.179829 -0.176648 -0.208435 0.115228 0.366447 -0.015200 -0.031128 -0.023813 -0.027785 -0.064916 0.156306 -0.104933 -0.110003 0.464320 -0.170867 0.068703 -0.057448</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">2.70757735e+00 -2.01946719e-01 5.58867109e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.83297467e+02 -5.89615828e+00 1.34118434e+02 8.66341986e+00 -2.87373035e+00 1.38026493e+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">-14.7508 -10.1650 -4.8302 -0.0008 -0.0004 -0.0002 32.0463 42.3484 70.7527</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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