<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000076035</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-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="-0.5978"
                        y3="1.9989"
                        z3="0.8076"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.5173"
                        y3="-0.0293"
                        z3="-0.0243"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.3703"
                        y3="-0.3389"
                        z3="1.2078"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.3508"
                        y3="0.6127"
                        z3="-1.1355"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.5905"
                        y3="-1.1839"
                        z3="0.8514"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.5712"
                        y3="-0.2342"
                        z3="-1.4865"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.4191"
                        y3="-0.5376"
                        z3="-0.2548"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3838"
                        y3="0.8773"
                        z3="0.3534"/>
                  <atom elementType="C" id="a9" x3="1.0165" y3="0.4010" z3="0.1715"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2758"
                        y3="-0.9472"
                        z3="0.2779"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0004"
                        y3="1.3269"
                        z3="-0.0967"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5866"
                        y3="-1.3929"
                        z3="0.1074"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3112"
                        y3="0.8813"
                        z3="-0.2671"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6043"
                        y3="-0.4787"
                        z3="-0.1652"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.0059"
                        y3="-0.9553"
                        z3="-0.3468"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1529"
                        y3="-0.9745"
                        z3="-0.4369"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.7067"
                        y3="0.5926"
                        z3="1.6816"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.7679"
                        y3="-0.8656"
                        z3="1.9581"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.7344"
                        y3="0.7560"
                        z3="-2.0316"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6858"
                        y3="1.6127"
                        z3="-0.8300"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.2125"
                        y3="-1.3273"
                        z3="1.7421"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.2624"
                        y3="-2.1793"
                        z3="0.5275"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.2427"
                        y3="-1.1755"
                        z3="-1.9444"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1798"
                        y3="0.2881"
                        z3="-2.2332"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.2467"
                        y3="-1.2005"
                        z3="-0.5310"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.8649"
                        y3="0.3922"
                        z3="0.1192"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.5217"
                        y3="-1.6835"
                        z3="0.5327"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.7850"
                        y3="2.3876"
                        z3="-0.1830"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.8049"
                        y3="-2.4535"
                        z3="0.2007"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.0956"
                        y3="1.6033"
                        z3="-0.4781"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.5564"
                        y3="-0.3092"
                        z3="-1.0390"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.5274"
                        y3="-0.9635"
                        z3="0.6155"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.0281"
                        y3="-1.9667"
                        z3="-0.7668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</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/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,5,6,3,4,12,13,10,11,14,2,9,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:33O1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/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-31487.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=000076035.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000076035</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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="33">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="33">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="33">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">8 3 4 8 16 5 17 18 6 19 20 7 21 22 7 23 24 25 26 9 10 11 12 27 13 28 14 29 14 30 15 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2289 1.5302 1.5302 1.4998 1.0938 1.5264 1.0979 1.0969 1.5264 1.097 1.098 1.5258 1.0958 1.097 1.5258 1.0971 1.0958 1.0957 1.0969 1.4902 1.377 1.3774 1.395 1.0843 1.3949 1.0858 1.3949 1.0868 1.395 1.0868 1.4915 1.0953 1.0946 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 3 4 4 8 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 14 14 14 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 8 16 8 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 2 9 9 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 15 15 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">111.4658 109.9271 108.3366 109.933 105.6692 111.4423 111.692 110.2811 109.9845 108.9968 109.4448 106.2886 111.6973 109.9933 110.2578 109.5048 108.988 106.2447 111.6487 109.6581 109.4005 109.6628 109.4341 106.9192 111.6545 109.4282 109.6517 109.4333 109.6467 106.9086 111.5742 109.6738 109.4255 109.6661 109.4231 106.9661 120.8765 120.0312 119.0923 118.7137 118.6934 122.5929 118.7062 123.5066 117.7275 118.7042 122.0352 119.2601 120.0032 119.3431 120.6499 119.9975 119.3232 120.6793 119.996 119.9981 120.0059 111.1472 110.0645 111.148 108.6976 106.9877 108.695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">4 4 4 8 8 8 16 16 16 3 3 3 8 8 8 16 16 16 3 3 4 4 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 2 2 8 8 11 11 8 8 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 1 9 1 9 1 9 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 15 13 15 12 15 12 15 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">54.0249 -67.3391 175.7528 176.1802 54.8162 -62.0918 -61.8279 176.808 59.9 -54.0137 -175.8275 67.3267 -176.1657 62.0206 -54.8253 63.4635 -58.3502 -175.1961 -61.5073 118.4768 61.5535 -118.4625 178.3668 -1.6491 -54.3711 -176.1211 66.9142 67.7339 -54.016 -170.9807 -176.41 61.8401 -55.1246 54.3474 -66.9594 176.0764 176.4424 55.1355 -61.8286 -67.7258 170.9674 54.0032 54.5369 176.2522 -66.7029 176.2842 -62.0006 55.0443 -66.729 54.9863 172.0312 -54.526 -176.2457 66.7153 66.7779 -54.9418 -171.9809 -176.2578 62.0225 -55.0166 149.9755 -30.0358 -30.0086 149.98 179.9904 -2.8879 0.0023 177.1239 -179.9955 -0.2629 -0.0074 179.7252 -0.0034 179.2885 -177.2921 1.9998 0.0136 -179.9396 -179.7265 0.3203 0.0098 179.9692 -179.2727 0.6867 -0.015 -179.9744 179.9375 -0.0219 149.567 -89.9548 30.5208 -30.4736 90.0047 -149.5198</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7301 LenP2D= 24320.</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= 186 RedAO= T EigKep= 6.88D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 31 out of a maximum of 198</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="93">0.00115 0.00317 0.00552 0.00591 0.00656 0.00884 0.01684 0.01876 0.01942 0.01973 0.02090 0.02113 0.02196 0.02235 0.02258 0.02306 0.02591 0.03423 0.03773 0.03947 0.04093 0.04217 0.04712 0.04857 0.04888 0.05110 0.05591 0.05683 0.06089 0.06387 0.07105 0.07252 0.07840 0.08062 0.08102 0.08194 0.08222 0.08334 0.08447 0.11835 0.12024 0.13289 0.14329 0.15337 0.15888 0.15984 0.16004 0.16035 0.16051 0.16307 0.16650 0.21145 0.21950 0.22549 0.23188 0.23730 0.24909 0.25349 0.26849 0.28194 0.28227 0.29092 0.30076 0.30242 0.32462 0.33588 0.33833 0.33951 0.34004 0.34018 0.34048 0.34077 0.34104 0.34157 0.34168 0.34189 0.34209 0.34251 0.34307 0.35021 0.35184 0.35294 0.35410 0.36473 0.39595 0.40365 0.43293 0.44666 0.46831 0.49202 0.53009 0.85888 1.01906</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.20818704D-08.</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">0.00189650 0.00000149 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000083 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.39895 2.92620 2.95790 2.89971 2.09669 2.92125 2.09046 2.09179 2.92253 2.09184 2.09496 2.92368 2.09244 2.09840 2.92301 2.09804 2.09288 2.09257 2.09677 2.84443 2.68400 2.68914 2.66702 2.06906 2.65478 2.06964 2.67988 2.07204 2.68888 2.07309 2.86722 2.09068 2.09055 2.08473 1.92508 1.95057 1.89272 1.90645 1.87717 1.91033 1.94456 1.89574 1.91394 1.92526 1.92620 1.85582 1.93960 1.92733 1.89006 1.92583 1.91218 1.86703 1.94752 1.91442 1.91225 1.92187 1.90447 1.86127 1.94470 1.90817 1.91242 1.90669 1.92577 1.86426 1.93843 1.92546 1.90525 1.92304 1.90430 1.86572 2.09923 2.09316 2.09033 2.15466 2.06392 2.06461 2.10522 2.10242 2.07554 2.10973 2.05548 2.11797 2.11442 2.08707 2.08169 2.11205 2.08966 2.08147 2.06033 2.11640 2.10645 1.94015 1.94034 1.94907 1.86630 1.88224 1.88230 0.97350 -1.15065 3.11122 3.09793 0.97378 -1.04753 -1.07795 3.08109 1.05977 -0.97480 -3.11797 1.12630 -3.12515 1.01486 -1.02406 1.08623 -1.05694 -3.09586 -0.47006 2.70409 1.66507 -1.44397 -2.56708 0.60707 -0.97555 -3.11010 1.13554 1.13138 -1.00317 -3.04072 -3.10620 1.04244 -0.99511 0.97541 -1.13391 3.11163 3.11945 1.01013 -1.02752 -1.11255 3.06132 1.02367 0.96159 3.09912 -1.13884 3.09185 -1.05380 0.99142 -1.15403 0.98350 3.02873 -0.96414 -3.10306 1.13685 1.14605 -0.99288 -3.03615 -3.09264 1.05161 -0.99166 -3.13448 0.00695 -0.02533 3.11610 -3.14140 -0.00245 0.00035 3.13931 3.13841 -0.00129 -0.00333 3.14015 0.00292 -3.14153 -3.13607 0.00266 0.00310 -3.13783 -3.14045 0.00180 -0.00316 3.13770 3.14128 -0.00104 0.00017 -3.14070 3.14110 0.00024 2.09901 -2.10720 -0.00399 -1.04333 1.03365 3.13685</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00003 0.00002 -0.00006 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00011 -0.00008 0.00006 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00001 -0.00010 0.00011 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00002 -0.00006 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00017 -0.00001 0.00008 -0.00016 -0.00013 0.00000 0.00007 0.00003 -0.00002 0.00002 -0.00009 -0.00003 0.00004 0.00003 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00016 0.00001 -0.00017 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00007 0.00004 0.00002 0.00000 0.00006 0.00026 0.00024 0.00030 0.00020 0.00017 0.00023 0.00001 -0.00002 -0.00001 -0.00027 -0.00030 -0.00029 -0.00007 -0.00010 -0.00009 0.00237 0.00232 0.00258 0.00252 0.00236 0.00230 0.00000 -0.00001 0.00001 0.00007 0.00007 0.00008 -0.00005 -0.00005 -0.00003 -0.00007 -0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00007 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00005 -0.00005 -0.00006 0.00004 0.00004 0.00006 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00060 -0.00054 -0.00054 -0.00048 0.00010 -0.00005 0.00004 -0.00011 -0.00012 -0.00005 -0.00006 0.00001 -0.00001 -0.00006 0.00014 0.00009 0.00006 0.00007 -0.00001 0.00000 0.00001 0.00014 0.00006 0.00019 -0.00003 -0.00017 -0.00005 -0.00018 -0.00151 -0.00151 -0.00142 -0.00137 -0.00137 -0.00128</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">0.00002 0.00019 -0.00027 0.00020 0.00001 0.00000 -0.00005 0.00001 0.00007 0.00002 -0.00001 0.00005 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00007 0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00009 -0.00004 0.00000 0.00001 0.00009 -0.00014 -0.00004 -0.00010 -0.00011 0.00002 0.00011 0.00013 0.00002 0.00004 0.00015 -0.00012 -0.00009 0.00000 -0.00001 -0.00006 0.00002 0.00005 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00005 0.00004 -0.00009 0.00016 -0.00004 0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00009 -0.00005 0.00006 -0.00013 0.00007 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00010 -0.00012 -0.00003 -0.00003 0.00013 -0.00003 -0.00012 -0.00005 -0.00009 -0.00007 0.00000 -0.00004 -0.00028 -0.00021 -0.00025 0.00009 0.00020 0.00009 0.00008 0.00018 0.00008 0.00019 0.00029 0.00019 -0.00017 0.00011 -0.00008 0.00020 -0.00004 0.00023 0.00002 0.00000 0.00001 -0.00012 -0.00014 -0.00013 0.00011 0.00009 0.00010 0.00007 0.00013 0.00011 0.00005 0.00011 0.00009 -0.00007 -0.00001 -0.00003 0.00018 0.00027 0.00030 0.00014 0.00023 0.00026 0.00017 0.00026 0.00029 -0.00017 -0.00033 -0.00029 -0.00023 -0.00040 -0.00036 -0.00017 -0.00033 -0.00029 0.00037 0.00006 0.00010 -0.00021 -0.00016 -0.00027 0.00015 0.00004 0.00021 0.00025 -0.00009 -0.00004 -0.00010 0.00001 0.00001 0.00012 -0.00003 -0.00017 -0.00007 -0.00021 -0.00002 0.00001 -0.00013 -0.00011 0.00008 0.00006 0.00022 0.00020 0.00181 0.00175 0.00161 0.00183 0.00178 0.00163</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00003 0.00009 -0.00016 0.00019 0.00005 -0.00003 -0.00004 0.00000 0.00005 0.00002 0.00001 0.00006 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00001 0.00003 -0.00013 0.00006 0.00005 -0.00010 0.00001 -0.00005 0.00001 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00012 0.00013 -0.00001 0.00009 -0.00007 -0.00028 -0.00004 -0.00003 -0.00008 0.00000 0.00012 0.00003 -0.00001 0.00007 0.00018 -0.00009 -0.00010 -0.00004 -0.00001 -0.00004 0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00006 0.00001 -0.00004 0.00007 0.00004 -0.00006 0.00015 -0.00003 0.00002 -0.00004 -0.00004 0.00017 0.00003 -0.00021 -0.00006 0.00011 -0.00005 0.00005 -0.00011 0.00005 -0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00008 -0.00002 -0.00004 0.00006 0.00001 -0.00010 -0.00005 -0.00003 0.00019 0.00023 0.00026 -0.00008 -0.00004 -0.00001 0.00011 0.00018 0.00009 -0.00020 -0.00012 -0.00022 0.00012 0.00019 0.00010 0.00221 0.00242 0.00251 0.00272 0.00232 0.00254 0.00002 0.00000 0.00002 -0.00005 -0.00007 -0.00005 0.00006 0.00004 0.00007 0.00000 0.00010 0.00008 0.00003 0.00012 0.00011 -0.00015 -0.00005 -0.00007 0.00016 0.00024 0.00026 0.00013 0.00021 0.00024 0.00012 0.00021 0.00023 -0.00013 -0.00029 -0.00023 -0.00024 -0.00040 -0.00034 -0.00017 -0.00033 -0.00027 -0.00023 -0.00048 -0.00044 -0.00069 -0.00006 -0.00032 0.00019 -0.00007 0.00008 0.00020 -0.00015 -0.00004 -0.00011 -0.00005 0.00014 0.00021 0.00003 -0.00009 -0.00009 -0.00021 -0.00001 0.00015 -0.00007 0.00008 0.00005 -0.00011 0.00017 0.00002 0.00030 0.00024 0.00019 0.00046 0.00041 0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.39898 2.92630 2.95774 2.89990 2.09674 2.92122 2.09041 2.09179 2.92258 2.09186 2.09497 2.92374 2.09243 2.09842 2.92305 2.09804 2.09290 2.09258 2.09680 2.84430 2.68406 2.68920 2.66692 2.06907 2.65473 2.06965 2.67988 2.07205 2.68892 2.07310 2.86720 2.09070 2.09057 2.08472 1.92520 1.95070 1.89271 1.90654 1.87711 1.91005 1.94452 1.89571 1.91386 1.92526 1.92633 1.85585 1.93959 1.92740 1.89024 1.92574 1.91208 1.86699 1.94751 1.91438 1.91229 1.92191 1.90445 1.86125 1.94468 1.90812 1.91242 1.90666 1.92584 1.86430 1.93837 1.92561 1.90521 1.92306 1.90427 1.86569 2.09941 2.09319 2.09013 2.15460 2.06402 2.06456 2.10527 2.10232 2.07560 2.10972 2.05543 2.11803 2.11441 2.08711 2.08167 2.11208 2.08965 2.08145 2.06032 2.11640 2.10647 1.94022 1.94026 1.94905 1.86626 1.88230 1.88231 0.97340 -1.15070 3.11119 3.09812 0.97402 -1.04727 -1.07803 3.08105 1.05976 -0.97469 -3.11779 1.12638 -3.12535 1.01474 -1.02427 1.08635 -1.05675 -3.09576 -0.46786 2.70651 1.66757 -1.44125 -2.56476 0.60960 -0.97553 -3.11010 1.13556 1.13133 -1.00324 -3.04076 -3.10613 1.04248 -0.99504 0.97541 -1.13381 3.11171 3.11947 1.01025 -1.02742 -1.11269 3.06127 1.02360 0.96175 3.09936 -1.13858 3.09198 -1.05359 0.99166 -1.15390 0.98371 3.02896 -0.96427 -3.10335 1.13662 1.14581 -0.99328 -3.03649 -3.09282 1.05128 -0.99193 -3.13471 0.00647 -0.02578 3.11541 -3.14146 -0.00276 0.00054 3.13924 3.13850 -0.00109 -0.00348 3.14012 0.00281 -3.14158 -3.13593 0.00287 0.00313 -3.13793 -3.14054 0.00159 -0.00317 3.13785 3.14121 -0.00095 0.00022 -3.14081 3.14128 0.00025 2.09931 -2.10696 -0.00381 -1.04286 1.03405 3.13720</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">0.000110 0.000017 0.006973 0.001897</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">-1.511099e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">8 3 4 8 16 5 17 18 6 19 20 7 21 22 7 23 24 25 26 9 10 11 12 27 13 28 14 29 14 30 15 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2695 1.5485 1.5653 1.5345 1.1095 1.5459 1.1062 1.1069 1.5465 1.107 1.1086 1.5471 1.1073 1.1104 1.5468 1.1102 1.1075 1.1073 1.1096 1.5052 1.4203 1.423 1.4113 1.0949 1.4048 1.0952 1.4181 1.0965 1.4229 1.097 1.5173 1.1063 1.1063 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 3 4 4 8 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 14 14 14 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 8 16 8 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 2 9 9 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 15 15 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">110.299 111.7593 108.4448 109.2314 107.5541 109.4536 111.4152 108.6178 109.6606 110.3093 110.3632 106.3305 111.1306 110.4276 108.2924 110.3419 109.5599 106.9731 111.5847 109.6881 109.5639 110.115 109.1178 106.6431 111.4229 109.3303 109.5734 109.2455 110.3387 106.8142 111.064 110.3208 109.1625 110.1823 109.1086 106.898 120.2772 119.9293 119.7672 123.4527 118.2538 118.2935 120.62 120.4601 118.9198 120.8787 117.7705 121.3507 121.1472 119.5805 119.2721 121.0116 119.7289 119.2595 118.0485 121.2606 120.6909 111.1623 111.1732 111.6734 106.9312 107.8446 107.8477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">4 4 4 8 8 8 16 16 16 3 3 3 8 8 8 16 16 16 3 3 4 4 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 2 2 8 8 11 11 8 8 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 1 9 1 9 1 9 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 15 13 15 12 15 12 15 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">55.7776 -65.9272 178.26 177.4983 55.7935 -60.0193 -61.762 176.5333 60.7205 -55.8517 -178.6466 64.532 -179.0579 58.1472 -58.6742 62.2364 -60.5585 -177.3799 -26.9327 154.9328 95.4013 -82.7332 -147.0831 34.7824 -55.8947 -178.1954 65.0616 64.8235 -57.4772 -174.2203 -177.972 59.7273 -57.0157 55.8869 -64.9681 178.2832 178.7312 57.8761 -58.8726 -63.7443 175.4007 58.652 55.0951 177.5665 -65.2507 177.1502 -60.3784 56.8044 -66.1209 56.3505 173.5333 -55.2409 -177.7925 65.1369 65.6638 -56.8878 -173.9585 -177.1955 60.2529 -56.8177 -179.5926 0.3982 -1.4516 178.5393 -179.9891 -0.1401 0.0201 179.869 179.8179 -0.0738 -0.1908 179.9175 0.1676 -179.9963 -179.6837 0.1524 0.1777 -179.7845 -179.9345 0.1033 -0.1811 179.7772 179.9822 -0.0595 0.0096 -179.949 179.972 0.0135 120.2647 -120.7336 -0.2287 -59.7782 59.2236</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.5978"
                                 y3="1.9989"
                                 z3="0.8076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.5173"
                                 y3="-0.0293"
                                 z3="-0.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.3703"
                                 y3="-0.3389"
                                 z3="1.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.3508"
                                 y3="0.6127"
                                 z3="-1.1355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.5905"
                                 y3="-1.1839"
                                 z3="0.8514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.5712"
                                 y3="-0.2342"
                                 z3="-1.4865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.4191"
                                 y3="-0.5376"
                                 z3="-0.2548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3838"
                                 y3="0.8773"
                                 z3="0.3534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.0165" y3="0.4010" z3="0.1715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2758"
                                 y3="-0.9472"
                                 z3="0.2779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0004"
                                 y3="1.3269"
                                 z3="-0.0967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.5866"
                                 y3="-1.3929"
                                 z3="0.1074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.3112"
                                 y3="0.8813"
                                 z3="-0.2671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.6043"
                                 y3="-0.4787"
                                 z3="-0.1652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.0059"
                                 y3="-0.9553"
                                 z3="-0.3468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.1529"
                                 y3="-0.9745"
                                 z3="-0.4369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.7067"
                                 y3="0.5926"
                                 z3="1.6816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.7679"
                                 y3="-0.8656"
                                 z3="1.9581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.7344"
                                 y3="0.7560"
                                 z3="-2.0316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.6858"
                                 y3="1.6127"
                                 z3="-0.8300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.2125"
                                 y3="-1.3273"
                                 z3="1.7421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.2624"
                                 y3="-2.1793"
                                 z3="0.5275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.2427"
                                 y3="-1.1755"
                                 z3="-1.9444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.1798"
                                 y3="0.2881"
                                 z3="-2.2332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.2467"
                                 y3="-1.2005"
                                 z3="-0.5310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.8649"
                                 y3="0.3922"
                                 z3="0.1192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.5217"
                                 y3="-1.6835"
                                 z3="0.5327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.7850"
                                 y3="2.3876"
                                 z3="-0.1830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.8049"
                                 y3="-2.4535"
                                 z3="0.2007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.0956"
                                 y3="1.6033"
                                 z3="-0.4781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.5564"
                                 y3="-0.3092"
                                 z3="-1.0390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.5274"
                                 y3="-0.9635"
                                 z3="0.6155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.0281"
                                 y3="-1.9667"
                                 z3="-0.7668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,5,6,3,4,12,13,10,11,14,2,9,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:33O1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.377211 0.000000 2.960950 1.530206 0.000000 2.961452 1.530246 2.529225 0.000000 4.369026 2.529449 1.526412 2.951677 0.000000 4.369295 2.529529 2.951673 1.526374 2.523505 0.000000 4.707957 2.954986 2.525126 2.525210 1.525765 1.525802 0.000000 1.228853 1.499801 2.480993 2.481114 3.844408 3.844500 4.319201 0.000000 2.358786 2.577526 3.618257 3.618256 4.919209 4.919292 5.532490 1.490231 0.000000 3.531354 2.955550 3.811665 4.193234 4.905691 5.207196 5.734407 2.467544 1.377026 0.000000 2.831958 3.770774 4.855886 4.530136 6.201707 5.950740 6.686654 2.467618 1.377418 2.415968 0.000000 4.704784 4.326517 5.185813 5.472216 6.225254 6.465416 7.067005 3.746679 2.384827 1.394961 2.789731 0.000000 4.205269 4.919609 5.995303 5.734502 7.290374 7.078044 7.859451 3.746740 2.385101 2.789855 1.394917 2.416047 0.000000 4.974182 5.143209 6.131926 6.131546 7.300406 7.300234 8.024116 4.244128 2.753897 2.416142 2.416067 1.394914 1.394952 0.000000 6.439052 6.596485 7.563402 7.563181 8.682513 8.682485 9.434700 5.735640 4.245409 3.782058 3.782065 2.500161 2.500292 1.491512 0.000000 3.270783 1.093814 2.142682 2.107655 2.765042 2.738226 3.300319 2.155285 2.639782 2.531851 3.918607 3.801997 4.837460 4.790677 6.159489 0.000000 2.681234 2.170605 1.097881 2.839564 2.150880 3.386416 2.821225 2.690917 4.022354 4.494626 5.085109 5.868504 6.332132 6.662363 8.123706 3.059108 0.000000 3.301234 2.166127 1.096927 3.477859 2.155915 3.939013 3.468915 2.743810 3.542471 3.477620 4.819683 4.760757 5.813814 5.789527 7.155765 2.475098 1.756173 0.000000 3.301169 2.166352 3.478058 1.097032 3.939544 2.156725 3.469587 2.743549 3.542192 4.158844 4.244820 5.278649 5.346704 5.788752 7.155330 2.424013 3.841864 4.306787 0.000000 2.681535 2.170417 2.839174 1.097978 3.386231 2.150806 2.821165 2.690809 4.022219 4.845080 4.751829 6.140892 6.067603 6.661927 8.123445 3.032806 2.710936 3.841616 1.755830 0.000000 5.000295 3.474058 2.157803 3.938288 1.095807 3.468428 2.157294 4.631165 5.726801 5.692960 7.001863 6.993162 8.094496 8.090753 9.459428 3.772752 2.440719 2.497177 4.972115 4.194057 0.000000 4.963457 2.823536 2.155394 3.375181 1.096988 2.816907 2.155256 4.202315 5.009358 4.709101 6.354536 5.916562 7.294579 7.107984 8.404009 2.613733 3.053552 2.450705 4.183272 4.068727 1.761774 0.000000 4.964455 2.824458 3.375996 2.155798 2.817363 1.097101 2.155361 4.203235 5.010306 5.040593 6.096400 6.183679 7.070882 7.108621 8.404773 2.584612 4.069564 4.183369 2.452196 3.053864 3.814949 2.668013 0.000000 5.000403 3.474031 3.938007 2.157673 3.468258 1.095788 2.157107 4.631120 5.726854 6.131489 6.621073 7.354477 7.767401 8.090539 9.459473 3.739382 4.193853 4.971447 2.497910 2.440404 4.291107 3.814597 1.761728 0.000000 5.800024 3.941685 3.469792 3.469777 2.157384 2.157317 1.095739 5.361643 6.502767 6.577346 7.687446 7.861626 8.811424 8.887913 10.257186 4.101113 3.816072 4.290667 4.291380 3.815980 2.500526 2.452737 2.452415 2.500338 0.000000 4.611239 3.377082 2.818259 2.818438 2.155065 2.155066 1.096878 4.513361 5.881639 6.287080 6.932000 7.662348 8.199821 8.518609 9.973244 3.994504 2.671906 3.815105 3.815537 2.671905 2.452776 3.057340 3.057394 2.452343 1.762165 0.000000 3.858616 2.684054 3.259965 4.038153 4.154679 4.788473 5.132713 2.722090 2.172656 1.084310 3.412507 2.128178 3.872879 3.382459 4.627293 2.060847 4.113778 2.818332 4.197235 4.796868 4.899202 3.816446 4.534842 5.800130 5.885506 5.787484 0.000000 2.609619 4.095336 5.160876 4.600257 6.536176 6.104247 6.859505 2.696743 2.159361 3.404791 1.085785 3.875445 2.145996 3.394973 4.644998 4.472073 5.184026 5.271690 4.297164 4.583354 7.312763 6.843802 6.409054 6.647560 7.901922 6.949397 4.322269 0.000000 5.636538 4.960724 5.680535 6.145588 6.552590 6.958921 7.487612 4.613605 3.368590 2.147800 3.876479 1.086845 3.405300 2.161656 2.718227 4.272956 6.469121 5.149794 5.990768 6.909711 7.272423 6.082279 6.542798 7.888363 8.181299 8.181105 2.432309 4.962224 0.000000 4.882369 5.863102 6.958611 6.555115 8.283247 7.948151 8.782564 4.613404 3.368733 3.876578 2.147493 3.405452 1.086779 2.161945 2.718882 5.847521 7.208128 6.812574 6.092633 6.790531 9.085275 8.334234 7.982632 8.561096 9.754110 9.061683 4.959590 2.457861 4.310951 0.000000 6.827257 7.151587 8.239027 7.961346 9.381071 9.138871 10.008883 6.215508 4.751882 4.523804 4.026151 3.362789 2.655945 2.145449 1.095279 6.769036 8.746069 7.933320 7.434761 8.465887 10.207960 9.149996 8.887879 9.827333 10.851703 10.508895 5.450426 4.714756 3.702112 2.471073 0.000000 6.806673 7.135115 7.944470 8.222922 9.123614 9.366686 9.993582 6.196735 4.733626 4.265014 4.265312 3.015104 3.015595 2.131393 1.094555 6.762697 8.447391 7.418461 7.918179 8.728283 9.811587 8.873922 9.138528 10.193691 10.837521 10.492099 5.057894 5.086554 3.131160 3.135997 1.779416 0.000000 7.060841 6.866374 7.828480 7.825433 8.804068 8.801561 9.568389 6.215452 4.751773 4.026231 4.523693 2.656011 3.362819 2.145524 1.095364 6.268816 8.507162 7.404263 7.398934 8.504137 9.596463 8.393617 8.391595 9.592699 10.306026 10.208862 4.698568 5.460627 2.472984 3.701054 1.760824 1.779456 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5354042 0.2781630 0.2629298</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.90442 -9.90430 -9.90330 -9.89415 -9.89151 -9.88416 -9.88360 -9.88247 -9.88208 -9.88023 -0.96027 -0.79982 -0.76135 -0.72270 -0.69090 -0.68243 -0.67140 -0.63777 -0.57594 -0.55808 -0.54704 -0.53896 -0.50407 -0.48393 -0.45427 -0.42861 -0.42047 -0.40908 -0.39538 -0.39219 -0.38765 -0.38594 -0.38390 -0.36855 -0.35670 -0.34696 -0.33719 -0.33071 -0.32661 -0.31238 -0.30842 -0.30383 -0.29428 -0.29364 -0.26996 -0.26524 -0.25588 -0.23563 -0.22504 -0.18948</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.07460 -0.04255 -0.00029 0.07950 0.09276 0.09529 0.10508 0.10696 0.11135 0.12027 0.12215 0.13612 0.14030 0.14845 0.15220 0.15820 0.16492 0.17038 0.17665 0.18218 0.18887 0.19265 0.19739 0.20201 0.21066 0.21223 0.21559 0.22324 0.22458 0.23277 0.23802 0.24255 0.25617 0.26272 0.26381 0.27842 0.29212 0.29983 0.30393 0.31474 0.31879 0.32465 0.33213 0.33758 0.34748 0.35497 0.36027 0.36890 0.36999 0.37778 0.38879 0.39695 0.40140 0.40695 0.42052 0.42098 0.43377 0.43888 0.45566 0.46236 0.47799 0.48236 0.49700 0.50811 0.51569 0.52995 0.53239 0.53779 0.56485 0.57486 0.58751 0.63782 0.66623 0.67651 0.68896 0.69673 0.70162 0.72017 0.74673 0.76197 0.80653 0.82455 0.85451 0.86052 0.89022 0.91850 0.92476 0.94742 0.96161 0.96878 0.97726 0.99649 1.01782 1.03039 1.04200 1.04585 1.08802 1.09347 1.11117 1.12145 1.12777 1.15491 1.17502 1.18638 1.20147 1.20582 1.22341 1.24934 1.27777 1.28444 1.36663 1.39414 1.44125 1.47814 1.49265 1.75256 22.33490 22.48624 22.53371 22.58003 22.58574 22.60971 22.62956 22.65864 22.68881 22.69297 22.70308 22.70560 22.73142 22.81679 41.58419</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <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>
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                        <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>
                     </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="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="186">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2789 -2.8416 -1.1938</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3370</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.4359 -91.5053 -92.8542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3517 -0.5207 -4.3628</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8292 -4.2402 -5.5890 1.3517 -0.5207 -4.3628</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">60.2940 -3.5910 5.9357 22.4450 4.9660 -3.1613 -0.4024 2.3302 -6.8602 -0.3723</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4583.6584 -675.0142 -426.0249 -13.2868 -24.6304 5.5779 -8.5650 1.3278 6.4902 -880.6495 -880.3039 -193.5929 -7.0012 1.6137 -1.3433</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="-0.545464"
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                                 z3="1.261368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.591901"
                                 y3="-0.12752"
                                 z3="0.39638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="-2.767742"
                                 y3="0.143794"
                                 z3="1.366731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.043394"
                                 y3="0.109371"
                                 z3="-1.083501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.003107"
                                 y3="-0.714469"
                                 z3="1.010445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.277791"
                                 y3="-0.753577"
                                 z3="-1.434719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-4.446308"
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                                 z3="-0.455258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                                 y3="-1.287625"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.426476"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.814142"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.056936"
                                 z3="2.406748">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="-1.211361"
                                 y3="-0.107427"
                                 z3="-1.780688">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.294566"
                                 y3="1.182504"
                                 z3="-1.203118">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="-4.835409"
                                 y3="-0.47473"
                                 z3="1.700261">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="-3.765269"
                                 y3="-1.78873"
                                 z3="1.160255">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.827467"
                                 z3="-1.394495">
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                           </atom>
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                                 id="a25"
                                 x3="-5.304014"
                                 y3="-1.149148"
                                 z3="-0.700836">
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                                 x3="-4.795398"
                                 y3="0.553021"
                                 z3="-0.576221">
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                                 y3="-1.621623"
                                 z3="-0.551446">
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                                 x3="1.877346"
                                 y3="2.139615"
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="2.771532"
                                 y3="-2.25123"
                                 z3="-1.16247">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="4.235838"
                                 y3="1.498978"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="5.54286"
                                 y3="-0.082191"
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                                 x3="5.748232"
                                 y3="-0.842016"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a33"
                                 x3="5.137792"
                                 y3="-1.807293"
                                 z3="-1.244661">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,5,6,3,4,12,13,10,11,14,2,9,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:33O1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.435234 0.000000 2.830786 1.548481 0.000000 3.305696 1.565251 2.555289 0.000000 4.338562 2.556462 1.545859 2.983923 0.000000 4.663146 2.566534 2.985556 1.546535 2.550772 0.000000 4.884968 3.001110 2.557932 2.555739 1.547146 1.546790 0.000000 1.269467 1.534460 2.552260 2.527216 3.923246 3.907292 4.409579 0.000000 2.404976 2.629376 3.916020 3.350811 5.154640 4.739459 5.556910 1.505205 0.000000 3.709092 3.053679 4.503189 3.548769 5.439571 4.679496 5.729486 2.576802 1.420310 0.000000 2.816401 3.915497 5.032596 4.586086 6.399230 6.054583 6.829864 2.513678 1.423033 2.440964 0.000000 4.864857 4.464949 5.904415 4.851761 6.823885 5.935836 7.079205 3.862281 2.459899 1.411328 2.813923 0.000000 4.221214 5.088350 6.311829 5.650787 7.604729 7.065714 7.990269 3.816923 2.459804 2.817604 1.404848 2.435854 0.000000 5.096352 5.337274 6.706771 5.786501 7.813954 7.039541 8.124158 4.372417 2.868278 2.464424 2.461301 1.418130 1.422897 0.000000 6.579372 6.824264 8.205377 7.207342 9.272898 8.402142 9.554241 5.889432 4.385529 3.858927 3.850575 2.558580 2.555499 1.517265 0.000000 3.270178 1.109522 2.171635 2.174544 2.795826 2.795919 3.360732 2.172472 2.754192 2.703644 4.142041 4.054749 5.121699 5.112140 6.528890 0.000000 2.567186 2.171466 1.106223 2.824007 2.191003 3.399584 2.849741 2.748362 4.243314 5.069682 5.168478 6.457608 6.530444 7.109590 8.626471 3.079639 0.000000 2.954924 2.185512 1.106928 3.517355 2.192221 3.991698 3.518761 2.798520 4.051213 4.690758 5.047746 6.026223 6.302190 6.745714 8.218753 2.506587 1.771335 0.000000 3.701867 2.210168 3.520182 1.106955 3.994092 2.192565 3.517170 2.761501 3.069269 2.986538 4.261392 4.126614 5.122190 5.090386 6.428875 2.518585 3.829304 4.366018 0.000000 3.104752 2.183643 2.811928 1.108607 3.378976 2.183754 2.827958 2.733334 3.724761 4.229600 4.736348 5.494532 5.890074 6.237015 7.669420 3.082928 2.627795 3.819732 1.780686 0.000000 4.920145 3.512977 2.183819 3.985706 1.107271 3.511699 2.190434 4.728360 6.049620 6.444469 7.211642 7.833013 8.468989 8.767817 10.240132 3.806941 2.510646 2.526220 5.038417 4.199038 0.000000 4.892947 2.840185 2.184569 3.406183 1.110426 2.836030 2.179915 4.262939 5.277245 5.316077 6.594611 6.628570 7.685366 7.725180 9.121891 2.624891 3.103009 2.508521 4.242449 4.071453 1.778595 0.000000 5.188785 2.841967 3.400542 2.181995 2.833880 1.110235 2.181119 4.239568 4.844334 4.487277 6.236364 5.655866 7.118281 6.894045 8.183742 2.616549 4.082036 4.229621 2.510594 3.097204 3.844487 2.667495 0.000000 5.403182 3.525007 3.989330 2.183107 3.513814 1.107503 2.193158 4.704888 5.437318 5.326557 6.682483 6.478529 7.628093 7.562611 8.861653 3.805841 4.225184 5.038510 2.519384 2.506828 4.356783 3.846711 1.780603 0.000000 5.979605 4.003422 3.518410 3.515956 2.193122 2.191036 1.107342 5.464632 6.548377 6.583739 7.861217 7.890066 8.977676 9.015490 10.407095 4.179343 3.861442 4.360832 4.359022 3.840008 2.537655 2.498092 2.500940 2.537930 0.000000 4.820506 3.416355 2.837942 2.833317 2.179854 2.178841 1.109560 4.600098 5.865368 6.243710 7.013346 7.606883 8.245092 8.531056 9.988707 4.051828 2.681934 3.845604 3.838262 2.653942 2.498047 3.091975 3.092507 2.500525 1.780898 0.000000 4.078878 2.701628 4.141007 3.081375 4.805184 3.927819 5.025265 2.822406 2.189238 1.094901 3.442050 2.164529 3.912312 3.445252 4.722299 2.079260 4.861244 4.425559 2.561817 3.977276 5.858138 4.552328 3.556128 4.605594 5.774999 5.678080 0.000000 2.442889 4.198389 5.064530 4.911464 6.536728 6.419419 7.017146 2.669805 2.162595 3.423599 1.095206 3.908923 2.184963 3.460512 4.738909 4.639665 4.991150 5.030991 4.764827 4.845440 7.231584 6.876011 6.751223 7.048589 8.094208 7.053071 4.336739 0.000000 5.836230 5.097029 6.543435 5.363038 7.278662 6.237900 7.462435 4.746658 3.448960 2.172998 3.910389 1.096474 3.431599 2.175764 2.762682 4.518049 7.195779 6.691743 4.565251 6.120255 8.319660 6.952606 5.790649 6.719722 8.163463 8.091102 2.482080 5.005346 0.000000 4.864289 6.050779 7.191050 6.613479 8.548918 8.069301 8.954542 4.682637 3.450248 3.914628 2.169238 3.431257 1.097032 2.180368 2.755533 6.154275 7.314012 7.132043 6.104696 6.745957 9.366139 8.678649 8.175657 8.606884 9.968242 9.139425 5.009338 2.518731 4.340092 0.000000 6.957873 7.373957 8.783017 7.598305 9.882202 8.846221 10.048580 6.366942 4.894473 4.506516 4.205723 3.291028 2.876773 2.176713 1.106341 7.201452 9.100424 8.878311 6.761596 7.943161 10.857606 9.820928 8.718558 9.203560 10.926048 10.395900 5.398763 4.979234 3.532294 2.812956 0.000000 6.955675 7.379703 8.661857 7.942458 9.792005 9.160755 10.217174 6.363866 4.892414 4.506718 4.202900 3.293774 2.873248 2.176797 1.106271 7.064457 9.087705 8.541539 7.253907 8.399853 10.706071 9.616041 8.933215 9.702363 11.087546 10.658817 5.398538 4.975640 3.537271 2.806574 1.777833 0.000000 7.230506 7.127652 8.551232 7.434312 9.478174 8.483424 9.705920 6.394418 4.904343 4.076087 4.641311 2.667173 3.476288 2.180704 1.103192 6.693894 9.073344 8.597333 6.594590 8.011277 10.483941 9.222172 8.138124 8.907775 10.476651 10.231625 4.742716 5.617507 2.408946 3.827054 1.785788 1.785766 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4977290 0.2740659 0.2476043</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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7256 LenP2D= 24096.</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= 186 RedAO= T EigKep= 7.45D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33.</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">-618.324710678678</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.448980784108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124270105430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.594882262061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145901477953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.541214255909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.053668006152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.530360215701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.989145959792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.667061143884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136700928183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.669954235973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002893092089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.670234369220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280133246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.670310706757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076337538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.670524262461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213555704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.670524160351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.670524627153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000466803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.670524766437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.670524804181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.670524804607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.670524804650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.670524804663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-618.670524805</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.164997034988e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.358433408843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.163412064941e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 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">5.03160843e-01 -1.11797659e+00 -4.69668935e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">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">-0.012801121 0.052595479 0.018333467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005924252 -0.005191424 -0.002175670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005429369 -0.001448762 0.007554512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004948538 0.008151878 -0.006463195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947869 -0.001858002 0.002417950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000635108 -0.000226626 -0.002462333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312435 -0.002118457 -0.000940878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016579619 -0.032338826 -0.011697853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044076468 0.009977232 0.001840633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014183518 -0.027651815 0.002321682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023667993 0.016844467 -0.004146687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005288298 -0.009618570 0.003858107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001242145 0.012938268 -0.001036185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014192755 -0.006023883 -0.004283546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006628505 -0.003077690 -0.005090206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004831538 -0.006928631 -0.001432225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000371510 0.006972146 0.000599764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004737228 -0.002982603 0.005381359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004884228 0.001042723 -0.005460820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000232916 0.005607229 0.004394363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003546575 -0.002035607 0.006395172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001911701 -0.007838328 -0.002724477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001942524 -0.007350478 -0.003515804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003310588 0.003084303 -0.006024756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006755186 -0.003706665 -0.001572412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003103676 0.006807107 0.002771842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007941651 -0.001217094 0.000028682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006294218 0.004488811 0.001353362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003578305 -0.005843490 -0.000058426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006093595 0.002449286 -0.002026981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004873478 0.003905563 -0.001503227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006651848 -0.001209995 0.005208917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001662067 -0.006197548 0.000155867</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052595479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010356252</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">-618.687113879382</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687137602146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023722764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687137445677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000156469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687137656179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687137683907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687137685861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687137686072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687137686082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687137686082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-618.687137686</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">6.153733039562e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.326086045950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.147935924592e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 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="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-18.743850 -9.978329 -9.928868 -9.917752 -9.917015 -9.912645 -9.910379 -9.909466 -9.904237 -9.900692 -9.895643 -9.891078 -9.886507 -9.885794 -9.882380 -0.938276 -0.787301 -0.751846 -0.714689 -0.683820 -0.675868 -0.664302 -0.635715 -0.573238 -0.554688 -0.543742 -0.534963 -0.500448 -0.481917 -0.448891 -0.426704 -0.415508 -0.404883 -0.394111 -0.387697 -0.382132 -0.381545 -0.378705 -0.363337 -0.353714 -0.347220 -0.334678 -0.329017 -0.323703 -0.315199 -0.304403 -0.300198 -0.295879 -0.290906 -0.270660 -0.265156 -0.255566 -0.234273 -0.224289 -0.192548 -0.089092 -0.045106 -0.003500 0.076193 0.090786 0.093614 0.097834 0.103565 0.103926 0.117105 0.120366 0.131916 0.133458 0.144964 0.146984 0.151577 0.160884 0.167241 0.171936 0.173479 0.181446 0.183896 0.191262 0.194168 0.202066 0.203329 0.211839 0.217933 0.223093 0.224668 0.233399 0.241289 0.249067 0.253746 0.257773 0.274885 0.281803 0.286249 0.308400 0.309796 0.313842 0.320548 0.323703 0.337133 0.344575 0.347980 0.358967 0.359855 0.363477 0.376028 0.380871 0.385415 0.388783 0.390611 0.400676 0.416352 0.429594 0.434495 0.443938 0.447925 0.457165 0.469377 0.478412 0.489217 0.502990 0.510476 0.514041 0.522172 0.533895 0.559547 0.569563 0.623777 0.626562 0.660111 0.675319 0.690724 0.716920 0.720755 0.738325 0.770598 0.806232 0.826776 0.842398 0.869840 0.891319 0.921629 0.931778 0.933031 0.960442 0.967564 0.978214 0.993998 1.010968 1.029861 1.044418 1.055427 1.070208 1.081625 1.098446 1.112292 1.117208 1.154567 1.170750 1.179863 1.195709 1.203397 1.227593 1.236695 1.276735 1.291352 1.368531 1.380334 1.443149 1.466500 1.472149 1.713150 22.326617 22.486693 22.527493 22.567503 22.581570 22.606677 22.622961 22.643635 22.673734 22.682147 22.689402 22.708733 22.714005 22.783608 41.562742</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">29.116991 15.955216 15.956511 15.953853 15.953732 15.954566 15.954445 15.954195 15.956639 15.955916 15.957821 15.958339 15.958626 15.958230 15.957461 2.607705 1.500696 1.333259 1.550817 1.548965 1.517209 1.402522 1.496863 1.538419 1.482649 1.372721 1.464970 1.250530 1.203644 1.237620 1.274930 1.164026 1.274015 1.169001 1.064169 1.126964 0.938064 1.209515 1.502584 1.419663 1.276479 1.386874 1.168913 1.199401 1.494211 1.301402 1.465565 1.213287 1.312808 1.160884 1.374269 1.358379 1.139830 1.368609 2.311678 1.763563 1.366542 1.737760 1.129276 1.156481 1.210457 1.331231 1.036664 1.080025 1.178654 1.079319 1.061086 1.277248 1.063315 1.003654 1.270540 1.162738 1.297975 1.314416 0.905291 1.476179 1.482778 1.287997 1.081663 1.450212 1.401527 1.225450 1.217921 1.162040 1.572532 1.180922 1.447657 1.439017 1.446862 1.418542 1.357411 1.344593 1.322920 1.622097 1.452439 1.447333 1.454792 1.473659 1.459835 1.513638 1.630867 1.816745 1.695678 1.711957 1.530969 1.761459 1.826497 1.629223 1.983011 1.873436 2.372385 1.803728 2.255131 1.988869 2.202237 2.061719 2.387398 2.186918 2.285567 2.273517 1.678570 1.989415 2.319325 2.411193 2.306088 2.077091 3.281016 2.827398 1.975415 2.367043 2.012481 1.763411 2.039963 1.879151 2.325870 2.581269 2.264039 2.582809 2.855657 2.900934 2.867496 2.909497 2.953955 3.001229 3.103251 3.010514 2.941031 3.054990 2.985593 3.046087 2.572056 2.741653 2.869286 2.813987 2.620892 2.595993 2.850864 2.714877 2.719180 2.728208 2.720049 2.716457 2.724758 2.608372 2.671387 2.765337 2.713249 2.950021 2.933295 2.947812 5.132692 57.411164 57.417873 57.417317 57.407697 57.409098 57.412286 57.407073 57.388326 57.365117 57.390792 57.390286 57.386791 57.398142 57.381633 105.843597</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.153733039562D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6224S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 11:32:23 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">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="33">-0.183916 -0.121436 -0.463536 -0.469043 -0.408208 -0.412816 -0.393827 0.012026 0.383324 -0.391653 -0.386174 -0.433346 -0.410223 0.464409 -0.813380 0.228455 0.238445 0.205715 0.209163 0.232369 0.207981 0.194217 0.197071 0.209711 0.203985 0.201712 0.245584 0.274120 0.241056 0.242970 0.227438 0.241096 0.226708</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.91264 -9.91038 -9.90947 -9.90424 -9.90069 -9.89564 -9.89108 -9.88651 -9.88579 -9.88238 -0.93828 -0.78730 -0.75185 -0.71469 -0.68382 -0.67587 -0.66430 -0.63571 -0.57324 -0.55469 -0.54374 -0.53496 -0.50045 -0.48192 -0.44889 -0.42670 -0.41551 -0.40488 -0.39411 -0.38770 -0.38213 -0.38154 -0.37871 -0.36334 -0.35371 -0.34722 -0.33468 -0.32902 -0.32370 -0.31520 -0.30440 -0.30020 -0.29588 -0.29091 -0.27066 -0.26516 -0.25557 -0.23427 -0.22429 -0.19255</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.08909 -0.04511 -0.00350 0.07619 0.09079 0.09361 0.09783 0.10357 0.10393 0.11711 0.12037 0.13192 0.13346 0.14496 0.14698 0.15158 0.16088 0.16724 0.17194 0.17348 0.18145 0.18390 0.19126 0.19417 0.20207 0.20333 0.21184 0.21793 0.22309 0.22467 0.23340 0.24129 0.24907 0.25375 0.25777 0.27488 0.28180 0.28625 0.30840 0.30980 0.31384 0.32055 0.32370 0.33713 0.34458 0.34798 0.35897 0.35986 0.36348 0.37603 0.38087 0.38542 0.38878 0.39061 0.40068 0.41635 0.42959 0.43449 0.44394 0.44793 0.45716 0.46938 0.47841 0.48922 0.50299 0.51048 0.51404 0.52217 0.53390 0.55955 0.56956 0.62378 0.62656 0.66011 0.67532 0.69072 0.71692 0.72076 0.73832 0.77060 0.80623 0.82678 0.84240 0.86984 0.89132 0.92163 0.93178 0.93303 0.96044 0.96756 0.97821 0.99400 1.01097 1.02986 1.04442 1.05543 1.07021 1.08163 1.09845 1.11229 1.11721 1.15457 1.17075 1.17986 1.19571 1.20340 1.22759 1.23670 1.27674 1.29135 1.36853 1.38033 1.44315 1.46650 1.47215 1.71315 22.32662 22.48669 22.52749 22.56750 22.58157 22.60668 22.62296 22.64364 22.67373 22.68215 22.68940 22.70873 22.71401 22.78361 41.56274</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-18.74385 -9.97833 -9.92887 -9.91775 -9.91702 -9.91264 -9.91038 -9.90947 -9.90424 -9.90069 -9.89564 -9.89108 -9.88651 -9.88579 -9.88238 -0.93828 -0.78730 -0.75185 -0.71469 -0.68382 -0.67587 -0.66430 -0.63571 -0.57324 -0.55469 -0.54374 -0.53496 -0.50045 -0.48192 -0.44889 -0.42670 -0.41551 -0.40488 -0.39411 -0.38770 -0.38213 -0.38154 -0.37871 -0.36334 -0.35371 -0.34722 -0.33468 -0.32902 -0.32370 -0.31520 -0.30440 -0.30020 -0.29588 -0.29091 -0.27066 -0.26516 -0.25557 -0.23427 -0.22429 -0.19255 -0.08909 -0.04511 -0.00350 0.07619 0.09079 0.09361 0.09783 0.10357 0.10393 0.11711 0.12037 0.13192 0.13346 0.14496 0.14698 0.15158 0.16088 0.16724 0.17194 0.17348 0.18145 0.18390 0.19126 0.19417 0.20207 0.20333 0.21184 0.21793 0.22309 0.22467 0.23340 0.24129 0.24907 0.25375 0.25777 0.27488 0.28180 0.28625 0.30840 0.30980 0.31384 0.32055 0.32370 0.33713 0.34458 0.34798 0.35897 0.35986 0.36348 0.37603 0.38087 0.38542 0.38878 0.39061 0.40068 0.41635 0.42959 0.43449 0.44394 0.44793 0.45716 0.46938 0.47841 0.48922 0.50299 0.51048 0.51404 0.52217 0.53390 0.55955 0.56956 0.62378 0.62656 0.66011 0.67532 0.69072 0.71692 0.72076 0.73832 0.77060 0.80623 0.82678 0.84240 0.86984 0.89132 0.92163 0.93178 0.93303 0.96044 0.96756 0.97821 0.99400 1.01097 1.02986 1.04442 1.05543 1.07021 1.08163 1.09845 1.11229 1.11721 1.15457 1.17075 1.17986 1.19571 1.20340 1.22759 1.23670 1.27674 1.29135 1.36853 1.38033 1.44315 1.46650 1.47215 1.71315 22.32662 22.48669 22.52749 22.56750 22.58157 22.60668 22.62296 22.64364 22.67373 22.68215 22.68940 22.70873 22.71401 22.78361 41.56274</array>
                        <matrix cols="186"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  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="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13253 0.85915 0.97538 0.86506 1.33869 1.04950 0.97791 0.44759 0.24274 0.32999 1.17430 0.81401 0.72152 0.60654 0.86908 0.89904 0.86433 0.05044 0.11419 0.02481 1.17428 0.81421 0.72089 0.64260 0.85312 0.91488 0.89312 0.08141 0.18022 0.17090 1.17431 0.81419 0.72265 0.64605 0.88987 0.90808 0.85105 0.13943 0.18962 0.11040 1.17430 0.81424 0.72214 0.62525 0.88488 0.89559 0.87295 0.13179 0.17864 0.10184 1.17431 0.81425 0.72324 0.62612 0.85948 0.89318 0.89913 0.06899 0.17265 0.16343 1.17431 0.81428 0.72350 0.62150 0.88261 0.91347 0.85620 0.13654 0.19740 0.06515 1.17465 0.81365 0.78775 0.40816 0.93109 0.82495 0.69435 0.05749 0.08442 0.15861 1.17437 0.81384 0.75227 0.47563 0.90318 0.89129 0.80962 -0.10608 -0.17306 0.14600 1.17440 0.81395 0.75354 0.56453 0.93426 0.89426 0.77784 0.11385 0.11874 0.20770 1.17440 0.81398 0.75473 0.55945 0.91637 0.91609 0.77163 0.03896 0.20227 0.21086 1.17439 0.81401 0.75019 0.55504 0.91110 0.90149 0.80038 0.08495 0.20123 0.24771 1.17438 0.81403 0.74921 0.57015 0.93166 0.89015 0.79344 0.13857 0.09427 0.20254 1.17446 0.81401 0.76192 0.39510 0.90424 0.88432 0.76860 -0.11116 -0.15357 0.12148 1.17419 0.81432 0.72336 0.73269 0.88032 0.92923 0.92377 0.15794 0.24420 0.22696 0.51591 0.27613 0.51035 0.26291 0.51424 0.27915 0.51618 0.26372 0.51191 0.27010 0.51489 0.28314 0.51391 0.29730 0.51355 0.29815 0.51453 0.28170 0.51528 0.28580 0.51300 0.29287 0.51760 0.24868 0.50993 0.21279 0.51635 0.25120 0.51545 0.25134 0.50679 0.25818 0.50683 0.25816 0.51122 0.26202</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">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="33">-0.218552 -0.138264 -0.445614 -0.445651 -0.401636 -0.394783 -0.384959 0.064881 0.312936 -0.353065 -0.358728 -0.440504 -0.358414 0.440598 -0.806975 0.207959 0.226740 0.206610 0.220099 0.217994 0.201966 0.188792 0.188296 0.203770 0.198923 0.194130 0.233721 0.277273 0.232456 0.233212 0.235021 0.235006 0.226761</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">5.90095762e-01 -1.08116817e+00 -6.95359077e-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">1.4999 -2.7481 -1.7674</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5952</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.6071 -92.5404 -93.5628</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6141 -0.1885 -1.2015</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6297 -5.3037 -6.3260 1.6141 -0.1885 -1.2015</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.3269 2.7860 -6.5988 17.4210 8.2350 -8.1799 3.2664 0.4071 -12.4341 10.7178</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4685.9160 -581.4635 -561.9387 -30.9422 81.0305 -18.7265 -124.6645 114.3703 -133.2598 -902.6723 -929.6895 -198.9561 -18.3753 40.2781 -8.4583</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">-618.6871377</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.444E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.294E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.6463846,-3.943138,-4.7032465,1.2000683,-0.1401595,-0.8933018</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5900958 -1.0811682 -0.6953591</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="-0.54546407"
                        y3="1.8941448"
                        z3="1.26136829">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004452 0.000031824 0.000003669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000053515 -0.000046157 -0.000085884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000060986 0.000033906 0.000033895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000063702 0.000024391 0.000077383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025715 0.000001298 0.000011779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009157 -0.000031128 -0.000013948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014013 -0.000025083 -0.000003658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000065922 -0.000009312 0.000002685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000055810 0.000006459 0.000003940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011366 0.000001074 -0.000019571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000039450 0.000017627 -0.000009534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003671 0.000010327 0.000020034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032290 0.000023292 0.000004015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008248 -0.000033942 -0.000002372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000000 0.000009537 -0.000034438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027556 -0.000008346 0.000016754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009062 -0.000024054 -0.000008593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016684 -0.000003690 0.000001687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003799 -0.000013064 -0.000006814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011738 -0.000007412 -0.000014451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008777 0.000001693 0.000000703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002131 -0.000001601 0.000006963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002050 0.000003050 0.000010733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001378 -0.000006104 -0.000005810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003396 0.000000083 -0.000005263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002260 0.000002346 0.000001072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000019161 0.000006650 0.000010308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004107 0.000004336 -0.000003196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002873 0.000001385 -0.000003207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001051 0.000010450 -0.000012178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007434 0.000011163 0.000008392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000667 0.000003022 0.000009400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004712 0.000005980 0.000005504</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.5919012"
                        y3="-0.12752041"
                        z3="0.39638003"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.76774177"
                        y3="0.14379391"
                        z3="1.36673074"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.04339408"
                        y3="0.10937096"
                        z3="-1.08350101"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.00310679"
                        y3="-0.71446868"
                        z3="1.01044454"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.27779144"
                        y3="-0.75357732"
                        z3="-1.43471898"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.44630758"
                        y3="-0.49322372"
                        z3="-0.45525768"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38234974"
                        y3="0.76490883"
                        z3="0.70480073"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.99823951"
                        y3="0.31611257"
                        z3="0.30705941"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.26531281"
                        y3="-0.92663955"
                        z3="-0.32659568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.09319029"
                        y3="1.18297156"
                        z3="0.58030169"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.58479026"
                        y3="-1.28762451"
                        z3="-0.6737495"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.40531478"
                        y3="0.81769459"
                        z3="0.23606223"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6773774"
                        y3="-0.42647617"
                        z3="-0.39848933"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.0974832"
                        y3="-0.81414194"
                        z3="-0.7660613"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.29819158"
                        y3="-1.19334864"
                        z3="0.49010496"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.02169001"
                        y3="1.21953584"
                        z3="1.32180247"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.44624423"
                        y3="-0.05693627"
                        z3="2.40674829"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.21136109"
                        y3="-0.10742655"
                        z3="-1.78068849"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.29456636"
                        y3="1.18250374"
                        z3="-1.20311835"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.83540945"
                        y3="-0.47472965"
                        z3="1.70026084"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.76526911"
                        y3="-1.78872952"
                        z3="1.1602554"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.9989284"
                        y3="-1.82746668"
                        z3="-1.39449547"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.59356515"
                        y3="-0.5433407"
                        z3="-2.47522347"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.30401422"
                        y3="-1.14914772"
                        z3="-0.70083568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.79539772"
                        y3="0.55302124"
                        z3="-0.57622062"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.44968592"
                        y3="-1.62162334"
                        z3="-0.55144567"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.87734558"
                        y3="2.1396154"
                        z3="1.06786673"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.77153173"
                        y3="-2.25122959"
                        z3="-1.16247026"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.23583838"
                        y3="1.49897835"
                        z3="0.45868645"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.54286016"
                        y3="-0.08219114"
                        z3="-1.46597371"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.74823243"
                        y3="-0.84201646"
                        z3="0.12813342"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.13779153"
                        y3="-1.80729323"
                        z3="-1.24466103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,5,6,3,4,12,13,10,11,14,2,9,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:33O1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000076035</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18O)]</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="-0.54546"
                        y3="1.89415"
                        z3="1.26137"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.5919"
                        y3="-0.12752"
                        z3="0.39638"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.76774"
                        y3="0.14379"
                        z3="1.36673"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.04339"
                        y3="0.10937"
                        z3="-1.0835"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.00311"
                        y3="-0.71447"
                        z3="1.01045"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.27779"
                        y3="-0.75358"
                        z3="-1.43472"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.44631"
                        y3="-0.49322"
                        z3="-0.45526"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38235"
                        y3="0.76491"
                        z3="0.7048"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.99824"
                        y3="0.31611"
                        z3="0.30706"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.26531"
                        y3="-0.92664"
                        z3="-0.3266"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.09319"
                        y3="1.18297"
                        z3="0.5803"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.58479"
                        y3="-1.28763"
                        z3="-0.67375"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.40532"
                        y3="0.8177"
                        z3="0.23606"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.67738"
                        y3="-0.42648"
                        z3="-0.39849"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.09748"
                        y3="-0.81414"
                        z3="-0.76606"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.29819"
                        y3="-1.19335"
                        z3="0.49011"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.02169"
                        y3="1.21954"
                        z3="1.3218"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.44624"
                        y3="-0.05694"
                        z3="2.40675"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.21136"
                        y3="-0.10743"
                        z3="-1.78069"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.29457"
                        y3="1.1825"
                        z3="-1.20312"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.83541"
                        y3="-0.47473"
                        z3="1.70026"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.76527"
                        y3="-1.78873"
                        z3="1.16026"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.99893"
                        y3="-1.82747"
                        z3="-1.3945"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.59357"
                        y3="-0.54334"
                        z3="-2.47522"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.30401"
                        y3="-1.14915"
                        z3="-0.70084"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.7954"
                        y3="0.55302"
                        z3="-0.57622"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.44969"
                        y3="-1.62162"
                        z3="-0.55145"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.87735"
                        y3="2.13962"
                        z3="1.06787"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.77153"
                        y3="-2.25123"
                        z3="-1.16247"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.23584"
                        y3="1.49898"
                        z3="0.45869"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.54286"
                        y3="-0.08219"
                        z3="-1.46597"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.74823"
                        y3="-0.84202"
                        z3="0.12813"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.13779"
                        y3="-1.80729"
                        z3="-1.24466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</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/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,5,6,3,4,12,13,10,11,14,2,9,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:33O1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/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-19147.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=000076035-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000076035</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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="33">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="33">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="33">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">0.000392 0.000085 0.091902 0.029799</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.082786e-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">944.0896562686</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-0.545464"
                                 y3="1.894145"
                                 z3="1.261368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.591901"
                                 y3="-0.12752"
                                 z3="0.39638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.767742"
                                 y3="0.143794"
                                 z3="1.366731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.043394"
                                 y3="0.109371"
                                 z3="-1.083501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.003107"
                                 y3="-0.714469"
                                 z3="1.010445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.277791"
                                 y3="-0.753577"
                                 z3="-1.434719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.446308"
                                 y3="-0.493224"
                                 z3="-0.455258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.38235"
                                 y3="0.764909"
                                 z3="0.704801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.99824"
                                 y3="0.316113"
                                 z3="0.307059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.265313"
                                 y3="-0.92664"
                                 z3="-0.326596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.09319"
                                 y3="1.182972"
                                 z3="0.580302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.58479"
                                 y3="-1.287625"
                                 z3="-0.673749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.405315"
                                 y3="0.817695"
                                 z3="0.236062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.677377"
                                 y3="-0.426476"
                                 z3="-0.398489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.097483"
                                 y3="-0.814142"
                                 z3="-0.766061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.298192"
                                 y3="-1.193349"
                                 z3="0.490105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.02169"
                                 y3="1.219536"
                                 z3="1.321802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.446244"
                                 y3="-0.056936"
                                 z3="2.406748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.211361"
                                 y3="-0.107427"
                                 z3="-1.780688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.294566"
                                 y3="1.182504"
                                 z3="-1.203118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.835409"
                                 y3="-0.47473"
                                 z3="1.700261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.765269"
                                 y3="-1.78873"
                                 z3="1.160255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.998928"
                                 y3="-1.827467"
                                 z3="-1.394495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.593565"
                                 y3="-0.543341"
                                 z3="-2.475223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.304014"
                                 y3="-1.149148"
                                 z3="-0.700836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.795398"
                                 y3="0.553021"
                                 z3="-0.576221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.449686"
                                 y3="-1.621623"
                                 z3="-0.551446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.877346"
                                 y3="2.139615"
                                 z3="1.067867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.771532"
                                 y3="-2.25123"
                                 z3="-1.16247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.235838"
                                 y3="1.498978"
                                 z3="0.458686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.54286"
                                 y3="-0.082191"
                                 z3="-1.465974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.748232"
                                 y3="-0.842016"
                                 z3="0.128133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.137792"
                                 y3="-1.807293"
                                 z3="-1.244661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,5,6,3,4,12,13,10,11,14,2,9,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:33O1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.435234 0.000000 2.830786 1.548481 0.000000 3.305696 1.565251 2.555289 0.000000 4.338562 2.556462 1.545860 2.983923 0.000000 4.663146 2.566534 2.985556 1.546535 2.550772 0.000000 4.884969 3.001111 2.557933 2.555740 1.547146 1.546790 0.000000 1.269467 1.534460 2.552260 2.527216 3.923246 3.907291 4.409579 0.000000 2.404977 2.629376 3.916021 3.350811 5.154641 4.739459 5.556911 1.505206 0.000000 3.709093 3.053680 4.503190 3.548770 5.439572 4.679496 5.729487 2.576803 1.420310 0.000000 2.816401 3.915496 5.032596 4.586086 6.399230 6.054582 6.829865 2.513678 1.423033 2.440964 0.000000 4.864856 4.464949 5.904415 4.851761 6.823885 5.935835 7.079205 3.862281 2.459899 1.411327 2.813923 0.000000 4.221214 5.088350 6.311829 5.650787 7.604730 7.065714 7.990270 3.816924 2.459804 2.817605 1.404849 2.435855 0.000000 5.096351 5.337273 6.706770 5.786501 7.813954 7.039540 8.124158 4.372417 2.868277 2.464424 2.461301 1.418130 1.422896 0.000000 6.579372 6.824264 8.205377 7.207341 9.272899 8.402142 9.554242 5.889432 4.385528 3.858926 3.850576 2.558580 2.555499 1.517266 0.000000 3.270178 1.109523 2.171636 2.174544 2.795826 2.795918 3.360732 2.172472 2.754193 2.703644 4.142042 4.054749 5.121700 5.112140 6.528890 0.000000 2.567186 2.171465 1.106223 2.824006 2.191004 3.399584 2.849741 2.748362 4.243314 5.069683 5.168477 6.457608 6.530444 7.109589 8.626470 3.079639 0.000000 2.954924 2.185512 1.106928 3.517355 2.192221 3.991697 3.518761 2.798519 4.051213 4.690758 5.047746 6.026223 6.302190 6.745713 8.218753 2.506587 1.771335 0.000000 3.701866 2.210167 3.520182 1.106955 3.994092 2.192564 3.517170 2.761500 3.069269 2.986538 4.261392 4.126614 5.122190 5.090386 6.428874 2.518584 3.829304 4.366017 0.000000 3.104752 2.183643 2.811928 1.108607 3.378976 2.183754 2.827959 2.733333 3.724760 4.229600 4.736348 5.494532 5.890074 6.237014 7.669420 3.082928 2.627794 3.819732 1.780686 0.000000 4.920145 3.512977 2.183818 3.985706 1.107270 3.511699 2.190435 4.728359 6.049620 6.444469 7.211641 7.833012 8.468989 8.767816 10.240131 3.806940 2.510646 2.526220 5.038417 4.199038 0.000000 4.892948 2.840185 2.184569 3.406183 1.110426 2.836030 2.179916 4.262939 5.277246 5.316078 6.594611 6.628569 7.685367 7.725179 9.121891 2.624890 3.103010 2.508522 4.242449 4.071453 1.778596 0.000000 5.188785 2.841967 3.400542 2.181995 2.833880 1.110235 2.181119 4.239568 4.844334 4.487276 6.236364 5.655865 7.118281 6.894045 8.183742 2.616548 4.082036 4.229620 2.510593 3.097205 3.844486 2.667494 0.000000 5.403181 3.525006 3.989329 2.183106 3.513814 1.107502 2.193158 4.704888 5.437318 5.326557 6.682482 6.478529 7.628093 7.562611 8.861652 3.805840 4.225183 5.038509 2.519384 2.506829 4.356782 3.846710 1.780603 0.000000 5.979605 4.003422 3.518410 3.515956 2.193123 2.191036 1.107341 5.464632 6.548377 6.583739 7.861217 7.890066 8.977676 9.015490 10.407095 4.179343 3.861442 4.360832 4.359022 3.840009 2.537656 2.498091 2.500940 2.537930 0.000000 4.820507 3.416355 2.837943 2.833317 2.179854 2.178841 1.109560 4.600099 5.865369 6.243711 7.013346 7.606883 8.245092 8.531056 9.988707 4.051828 2.681935 3.845605 3.838262 2.653942 2.498048 3.091975 3.092507 2.500524 1.780898 0.000000 4.078878 2.701628 4.141008 3.081375 4.805184 3.927819 5.025266 2.822406 2.189238 1.094900 3.442051 2.164528 3.912312 3.445252 4.722298 2.079261 4.861244 4.425558 2.561816 3.977276 5.858138 4.552328 3.556127 4.605593 5.774999 5.678080 0.000000 2.442889 4.198389 5.064530 4.911464 6.536729 6.419419 7.017147 2.669805 2.162595 3.423599 1.095205 3.908923 2.184963 3.460511 4.738909 4.639666 4.991150 5.030991 4.764827 4.845440 7.231584 6.876011 6.751223 7.048589 8.094208 7.053072 4.336738 0.000000 5.836231 5.097029 6.543436 5.363039 7.278662 6.237900 7.462436 4.746659 3.448961 2.172998 3.910389 1.096474 3.431599 2.175764 2.762682 4.518049 7.195780 6.691743 4.565252 6.120256 8.319659 6.952606 5.790649 6.719722 8.163463 8.091103 2.482081 5.005346 0.000000 4.864289 6.050778 7.191050 6.613479 8.548918 8.069300 8.954542 4.682637 3.450247 3.914628 2.169237 3.431257 1.097031 2.180367 2.755533 6.154275 7.314012 7.132043 6.104696 6.745956 9.366139 8.678648 8.175656 8.606883 9.968242 9.139425 5.009338 2.518730 4.340092 0.000000 6.957872 7.373956 8.783017 7.598305 9.882202 8.846221 10.048581 6.366942 4.894473 4.506516 4.205723 3.291029 2.876772 2.176714 1.106341 7.201452 9.100423 8.878310 6.761596 7.943160 10.857606 9.820928 8.718557 9.203559 10.926047 10.395900 5.398762 4.979233 3.532294 2.812955 0.000000 6.955675 7.379703 8.661857 7.942457 9.792005 9.160754 10.217174 6.363866 4.892413 4.506717 4.202900 3.293774 2.873247 2.176797 1.106270 7.064457 9.087705 8.541538 7.253906 8.399852 10.706070 9.616041 8.933214 9.702363 11.087545 10.658817 5.398537 4.975639 3.537271 2.806573 1.777833 0.000000 7.230506 7.127652 8.551232 7.434313 9.478175 8.483424 9.705921 6.394419 4.904343 4.076087 4.641312 2.667174 3.476288 2.180705 1.103192 6.693895 9.073344 8.597333 6.594590 8.011277 10.483941 9.222172 8.138124 8.907775 10.476651 10.231625 4.742716 5.617506 2.408946 3.827054 1.785787 1.785766 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18O</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="-0.500196"
                                 y3="2.251364"
                                 z3="-0.419975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.51368"
                                 y3="0.144958"
                                 z3="0.262864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.735793"
                                 y3="0.964201"
                                 z3="0.745645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.887593"
                                 y3="-0.691234"
                                 z3="-1.006381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.95668"
                                 y3="0.053718"
                                 z3="1.010479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.107802"
                                 y3="-1.601729"
                                 z3="-0.734611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.323132"
                                 y3="-0.784217"
                                 z3="-0.237415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.315918"
                                 y3="1.047622"
                                 z3="-0.061374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.080352"
                                 y3="0.489482"
                                 z3="0.006116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.371679"
                                 y3="-0.846902"
                                 z3="0.388853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1653"
                                 y3="1.346141"
                                 z3="-0.331588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.704881"
                                 y3="-1.307956"
                                 z3="0.431816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.490985"
                                 y3="0.883663"
                                 z3="-0.28389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.787332"
                                 y3="-0.454222"
                                 z3="0.099352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.221906"
                                 y3="-0.945729"
                                 z3="0.149483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.231767"
                                 y3="-0.56974"
                                 z3="1.063346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.980426"
                                 y3="1.720295"
                                 z3="-0.023904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.469034"
                                 y3="1.526699"
                                 z3="1.660918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.022434"
                                 y3="-1.296368"
                                 z3="-1.33904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.125659"
                                 y3="0.012672"
                                 z3="-1.829091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.821589"
                                 y3="0.670808"
                                 z3="1.322216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.733478"
                                 y3="-0.631065"
                                 z3="1.855641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.838035"
                                 y3="-2.358884"
                                 z3="0.031264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.36876"
                                 y3="-2.157369"
                                 z3="-1.656418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.171251"
                                 y3="-1.459464"
                                 z3="-0.011717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.659085"
                                 y3="-0.103986"
                                 z3="-1.047073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.564283"
                                 y3="-1.535749"
                                 z3="0.65794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.93081"
                                 y3="2.374412"
                                 z3="-0.626793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.910324"
                                 y3="-2.343014"
                                 z3="0.729649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.313286"
                                 y3="1.561343"
                                 z3="-0.544751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.706957"
                                 y3="-0.864011"
                                 z3="-0.841496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.825995"
                                 y3="-0.344122"
                                 z3="0.854451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.280409"
                                 y3="-2.000142"
                                 z3="0.46858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,5,6,3,4,12,13,10,11,14,2,9,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:33O1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4977288 0.2740659 0.2476043</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= 8001 NPrTT= 40272 LenC2= 7256 LenP2D= 24096.</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= 186 RedAO= T EigKep= 7.45D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33.</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">-618.365122748722</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.392060202159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026937453437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.585247509680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193187307521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.612835260264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027587750584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.685381038785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072545778522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.686620528172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001239489386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.686900229201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279701030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.686998202285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097973084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687000720755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002518470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687099719873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098999118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687099798230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687099895177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687099996638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687100018643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687100019803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687100019850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.687100019861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-618.687100020</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.153734460812e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.326086102663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.147935900293e+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=154626964.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      125320 IEndB=      125320 NGot=  4160749568 MDV=  4009392113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4009392113 LenY=  4009357076</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=  17391 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 4160749048 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=154511334.</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= 17391 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 3.55D+02 1.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 1.01D+02 2.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 2.97D-01 6.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 6.67D-05 1.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 1.28D-08 8.83D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.09D-12 7.18D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 5.94D-16 2.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 102 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 153.36 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">216.434 -8.635 144.430 -1.869 -8.519 99.201</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.774 -32.171 302.630 -0.275 -39.796 167.450</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">PT1292.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 11:35:10 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.74386 -9.97833 -9.92887 -9.91775 -9.91702 -9.91265 -9.91038 -9.90947 -9.90424 -9.90070 -9.89563 -9.89107 -9.88650 -9.88579 -9.88238 -0.93828 -0.78730 -0.75184 -0.71469 -0.68382 -0.67587 -0.66430 -0.63572 -0.57324 -0.55469 -0.54374 -0.53496 -0.50045 -0.48191 -0.44889 -0.42670 -0.41550 -0.40488 -0.39411 -0.38769 -0.38213 -0.38155 -0.37871 -0.36334 -0.35372 -0.34722 -0.33468 -0.32903 -0.32371 -0.31520 -0.30440 -0.30020 -0.29588 -0.29091 -0.27066 -0.26515 -0.25557 -0.23427 -0.22429 -0.19255</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.08910 -0.04511 -0.00351 0.07618 0.09078 0.09361 0.09783 0.10356 0.10393 0.11711 0.12037 0.13191 0.13346 0.14496 0.14698 0.15157 0.16088 0.16724 0.17193 0.17344 0.18143 0.18389 0.19127 0.19417 0.20207 0.20333 0.21184 0.21793 0.22309 0.22467 0.23340 0.24124 0.24907 0.25374 0.25776 0.27486 0.28175 0.28624 0.30839 0.30980 0.31383 0.32054 0.32370 0.33713 0.34456 0.34797 0.35897 0.35986 0.36349 0.37604 0.38087 0.38542 0.38878 0.39055 0.40070 0.41634 0.42957 0.43450 0.44395 0.44793 0.45717 0.46939 0.47842 0.48922 0.50300 0.51048 0.51406 0.52217 0.53390 0.55955 0.56959 0.62379 0.62658 0.66021 0.67535 0.69074 0.71692 0.72077 0.73834 0.77059 0.80623 0.82680 0.84239 0.86983 0.89132 0.92161 0.93175 0.93301 0.96043 0.96757 0.97820 0.99397 1.01096 1.02984 1.04442 1.05541 1.07020 1.08163 1.09843 1.11229 1.11721 1.15457 1.17074 1.17985 1.19570 1.20340 1.22758 1.23669 1.27672 1.29131 1.36849 1.38033 1.44314 1.46650 1.47215 1.71315 22.32661 22.48670 22.52749 22.56750 22.58157 22.60668 22.62296 22.64363 22.67374 22.68215 22.68940 22.70873 22.71400 22.78360 41.56273</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">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="33">-0.218491 -0.138243 -0.445704 -0.445364 -0.401411 -0.394868 -0.384951 0.064580 0.312995 -0.353052 -0.358779 -0.440564 -0.358410 0.440674 -0.807033 0.207965 0.226753 0.206617 0.220066 0.217925 0.201921 0.188710 0.188300 0.203782 0.198896 0.194110 0.233763 0.277298 0.232463 0.233225 0.235041 0.235017 0.226769</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.218491 0.069722 -0.012333 -0.007373 -0.010780 -0.002787 0.008055 0.064580 0.312995 -0.119289 -0.081481 -0.208101 -0.125185 0.440674 -0.110206</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">6.18106783e-01 -1.24908129e+00 2.41815483e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16434074e+02 -8.63507678e+00 1.44430409e+02 -1.86872955e+00 -8.51856378e+00 9.92007471e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-19.6636 -13.0849 -11.2432 -6.8344 -0.0006 0.0001 0.0002 25.1247 49.0673</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">-19.4102 24.4183 48.4705 69.0474 98.1271 135.7355 189.0846 217.8837 239.8947 270.7543 290.9982 340.8888 346.2617 401.5084 406.3060 427.4200 472.2415 482.7075 509.9494 595.2304 634.2177 678.1072 735.0865 761.0372 781.7917 787.0248 814.9172 833.9187 853.8474 862.9257 879.4370 891.2722 919.6354 965.1806 968.5459 985.9509 1002.6451 1011.2925 1029.3751 1047.5857 1047.7446 1055.6941 1072.1658 1111.2784 1122.1950 1133.7604 1173.4137 1192.5850 1209.0724 1224.9173 1247.6239 1253.9620 1263.1844 1283.5157 1303.8938 1310.6633 1322.6532 1332.6561 1339.5894 1346.7157 1357.6340 1371.9171 1396.8688 1410.3916 1458.5151 1459.3628 1462.2882 1468.3546 1468.5027 1471.6182 1477.6726 1499.8425 1555.5515 1587.9791 1620.3845 2961.6102 2961.8373 2968.2744 2971.1189 2978.3154 2979.7052 2992.2683 3024.8414 3027.4766 3034.8333 3042.6200 3056.5580 3056.6874 3087.6751 3122.5665 3125.6785 3153.0931 3158.3144</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">1.0354 3.9449 3.3722 3.2172 4.7535 3.3989 3.3847 1.9877 3.8662 3.5312 2.9297 2.2836 3.9242 2.8024 2.8597 3.0448 2.7706 2.8154 1.8815 5.1028 6.8832 4.3571 3.0240 2.8588 1.7843 2.1869 4.5928 1.4735 2.0814 1.3473 1.8742 1.5364 1.9400 2.4866 1.4837 1.4737 1.3575 2.8627 2.3857 1.6587 1.7824 1.1929 1.4659 2.3408 1.3559 2.2235 1.4225 1.1972 1.8768 2.6347 1.6546 1.3277 1.2957 1.3439 1.3049 1.3599 1.3641 1.3754 1.4850 1.4983 1.6381 3.9252 1.2583 3.6040 1.0870 1.0879 1.0857 1.0456 1.0866 1.1181 1.0907 2.6098 6.8796 7.3275 6.4449 1.0629 1.0637 1.0627 1.0771 1.0373 1.0643 1.0621 1.0972 1.0941 1.1024 1.1036 1.0974 1.1020 1.0989 1.0891 1.0883 1.0942 1.0956</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0002 0.0014 0.0047 0.0090 0.0270 0.0369 0.0713 0.0556 0.1311 0.1525 0.1462 0.1563 0.2772 0.2662 0.2781 0.3277 0.3640 0.3865 0.2883 1.0652 1.6312 1.1804 0.9627 0.9755 0.6426 0.7981 1.7970 0.6037 0.8941 0.5911 0.8541 0.7191 0.9667 1.3648 0.8200 0.8440 0.8041 1.7250 1.4894 1.0725 1.1528 0.7833 0.9929 1.7032 1.0061 1.6840 1.1540 1.0032 1.6165 2.3291 1.5174 1.2300 1.2181 1.3045 1.3071 1.3763 1.4060 1.4392 1.5701 1.6011 1.7789 4.3528 1.4466 4.2239 1.3624 1.3651 1.3679 1.3283 1.3807 1.4266 1.4032 3.4590 9.8081 10.8866 9.9701 5.4927 5.4978 5.5167 5.6020 5.4212 5.5675 5.6030 5.9147 5.9086 5.9821 6.0192 6.0407 6.0663 6.1725 6.2568 6.2647 6.4093 6.4388</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.6588 0.8816 0.1662 0.4317 0.4128 1.8764 2.8657 0.1750 0.4347 2.7715 1.0218 0.0624 5.6295 0.6511 0.1260 0.5559 4.2860 14.0635 0.4023 8.2774 0.6036 8.8638 7.3723 13.6099 1.7955 1.6406 5.4625 26.2687 3.0851 8.0160 5.8717 19.5082 4.8163 44.8781 6.0184 15.0620 2.1388 4.3955 7.7380 9.5645 5.6030 0.3082 0.3845 0.5249 13.8665 8.4718 38.2433 32.5375 37.5301 0.1325 82.1060 4.4061 7.6750 56.3366 2.7885 17.2662 13.3416 0.4853 1.3462 6.5675 15.7896 5.4008 15.2907 16.0960 8.4153 3.1408 10.3469 13.0829 17.6530 13.7038 5.7284 0.0513 110.3666 59.6526 44.3184 28.5203 39.3147 42.2318 9.7529 28.2830 25.1429 20.0443 75.5371 77.0636 25.2419 44.2820 11.0150 79.2584 18.5236 14.7481 18.9453 22.6310 2.4382</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.22 0.54 0.19 -0.17 -0.33 0.48 -0.03 -0.15 -0.48 0.02 0.09 0.19 -0.01 0.06 0.06 -0.08 0.05 -0.09 0.12 -0.03 0.08 -0.07 0.02 -0.13 0.14 -0.07 0.05 0.06 -0.08 -0.10 0.00 0.07 0.11 -0.01 0.03 0.06 -0.03 0.05 0.11 -0.01 -0.01 -0.06 -0.04 0.01 0.05 -0.02 -0.05 -0.12 -0.03 -0.04 -0.07 -0.04 -0.07 -0.13 -0.06 0.11 0.12 -0.05 -0.01 -0.16 -0.17 0.12 -0.11 0.17 -0.02 0.18 0.15 -0.09 0.02 -0.11 0.01 -0.24 -0.11 0.09 -0.06 0.11 0.00 0.12 0.23 -0.14 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                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,5,6,3,4,12,13,10,11,14,2,9,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:33O1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s9;s10;s11;s12s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
