<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241240</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.51821"
                        y3="0.0359"
                        z3="-0.34347"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.96897"
                        y3="-0.4075"
                        z3="-0.56637"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.61165"
                        y3="-0.58623"
                        z3="1.6175"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.32222"
                        y3="-0.25019"
                        z3="0.84302"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.74676"
                        y3="-0.02155"
                        z3="0.41762"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.15204"
                        y3="-0.11114"
                        z3="-0.23935"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.58724"
                        y3="-0.31451"
                        z3="-0.34644"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51517"
                        y3="0.23044"
                        z3="-1.44004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5412"
                        y3="-0.54641"
                        z3="0.89408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.12986"
                        y3="-0.18312"
                        z3="-0.92057"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.70012"
                        y3="0.33423"
                        z3="1.38365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.89604"
                        y3="0.12983"
                        z3="-1.49269"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.93754"
                        y3="-0.65097"
                        z3="0.83884"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.46336"
                        y3="0.01137"
                        z3="-1.29124"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.03263"
                        y3="0.52029"
                        z3="1.00694"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.25462"
                        y3="-0.59555"
                        z3="-0.2146"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.41611"
                        y3="0.36004"
                        z3="-0.32905"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.90644"
                        y3="-0.53024"
                        z3="0.45342"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.24302"
                        y3="0.32184"
                        z3="0.49163"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.15347"
                        y3="-1.30386"
                        z3="1.13645"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.00358"
                        y3="0.43451"
                        z3="1.65004"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.06702"
                        y3="0.56817"
                        z3="-2.29565"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.02849"
                        y3="-0.8048"
                        z3="1.81519"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.37873"
                        y3="-0.44981"
                        z3="-1.66651"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4088"
                        y3="0.46719"
                        z3="2.42337"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.45293"
                        y3="0.38258"
                        z3="-2.39397"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.49872"
                        y3="-0.98216"
                        z3="1.71698"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.75902"
                        y3="-0.11007"
                        z3="-2.33219"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.77388"
                        y3="0.7938"
                        z3="1.75612"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.6067"
                        y3="-1.65089"
                        z3="-0.18835"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.17053"
                        y3="-0.33246"
                        z3="-1.29297"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.45456"
                        y3="0.50836"
                        z3="-0.61876"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.96439"
                        y3="1.37869"
                        z3="0.38801"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.25265"
                        y3="0.20548"
                        z3="0.07871"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.29787"
                        y3="0.10405"
                        z3="1.56864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C16H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H16O3/c1-2-16(17)19-15-10-8-14(9-11-15)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,14,15,10,11,8,9,12,13,4,5,6,7,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6;s6;s5;s5;s7s8;s7s9;s10;s11;;s14s15;s2s3s16;s16;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s19;s19;s19;/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-32367.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=000241240.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000241240</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 16 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 6 7 18 18 5 20 21 10 11 8 9 12 13 12 22 13 23 14 24 15 25 26 27 17 28 17 29 18 19 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4615 1.378 1.4022 1.3906 1.2021 1.5042 1.1067 1.1053 1.4013 1.4031 1.4155 1.3981 1.4103 1.3929 1.3855 1.0886 1.4013 1.0854 1.3977 1.0917 1.3972 1.0879 1.0892 1.0935 1.3983 1.0889 1.3991 1.0888 1.506 1.5223 1.1128 1.1132 1.0883 1.0979 1.097 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 7 1 1 1 5 5 20 4 4 10 1 1 8 2 2 12 6 6 12 6 6 13 5 5 14 5 5 15 7 7 8 7 7 9 10 10 17 11 11 17 18 18 18 19 19 30 14 14 15 2 2 3 16 16 16 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 4 4 4 4 4 4 5 5 5 6 6 6 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">6 18 5 20 21 20 21 21 10 11 11 8 9 9 12 13 13 12 22 22 13 23 23 14 24 24 15 25 25 8 26 26 9 27 27 17 28 28 17 29 29 19 30 31 30 31 31 15 32 32 3 16 16 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">117.5919 123.7189 105.1677 108.5251 108.2341 111.353 112.6661 110.6251 120.762 119.1643 120.064 112.178 125.8779 121.9439 112.1077 125.2443 122.6228 118.9797 119.3067 121.7132 119.0351 121.8616 119.1033 119.8722 119.5106 120.6139 119.7456 120.4669 119.7875 118.7138 119.674 121.6121 118.7042 121.1407 120.1526 120.1526 119.8061 120.0413 120.2379 119.8159 119.946 110.4458 108.2938 110.5989 110.8021 110.8574 105.7169 119.9262 120.0658 120.0079 123.2918 106.3811 130.3183 111.8121 111.0407 111.5451 107.4681 107.1942 107.5532</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">6 6 6 4 4 18 18 7 7 1 1 20 20 21 21 4 4 11 11 4 4 10 10 1 1 9 9 1 1 8 8 2 2 13 13 2 2 12 12 6 6 22 22 6 6 23 23 5 5 24 24 5 5 25 25 10 10 28 28 11 11 29 29 19 19 30 30 31 31 18 18 18 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">4 4 4 6 6 7 7 18 18 5 5 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 20 21 8 9 12 13 3 16 10 11 10 11 10 11 14 24 14 24 15 25 15 25 12 22 12 22 13 23 13 23 8 26 8 26 9 27 9 27 7 26 7 26 7 27 7 27 17 28 17 28 17 29 17 29 15 32 15 32 14 32 14 32 2 3 2 3 2 3 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">179.2729 60.0172 -60.0842 178.3451 -1.8343 -165.2653 16.5285 -1.0686 179.91 -27.431 153.7032 89.9194 -88.9463 -145.1114 36.0228 -178.8824 1.7834 -0.0268 -179.3611 178.5733 -1.4927 -0.3005 179.6335 179.8147 -0.4075 -0.014 179.7638 -179.6359 0.4059 0.1684 -179.7898 -177.9781 1.8866 0.2826 -179.8527 177.8981 -2.6713 -0.1286 179.3019 -0.2049 179.9331 -179.9772 0.1608 -0.0961 -179.5325 179.8633 0.4269 0.3161 -179.7245 179.643 -0.3977 0.3403 -179.8375 -179.5942 0.228 -0.2773 179.826 179.7635 -0.1332 -0.0525 179.8443 -179.8744 0.0224 -134.1538 46.9191 104.35 -74.5771 -11.0571 170.0159 65.7802 -174.1951 -54.2422 -174.2208 -54.1962 65.7568 -57.1661 62.8586 -177.1885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">183</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 8563 LenP2D= 27406.</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= 222 RedAO= T EigKep= 5.90D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 21 out of a maximum of 183</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00055 0.00142 0.00414 0.00614 0.00893 0.01526 0.01795 0.01893 0.01998 0.02010 0.02046 0.02066 0.02089 0.02094 0.02099 0.02106 0.02109 0.02112 0.02116 0.02118 0.02120 0.02125 0.02177 0.02299 0.02400 0.04156 0.04563 0.05268 0.05614 0.05656 0.06490 0.07396 0.09003 0.11614 0.13175 0.14107 0.15206 0.15801 0.15864 0.15997 0.15999 0.16000 0.16002 0.16004 0.16008 0.16045 0.16065 0.16195 0.21058 0.21789 0.21992 0.22000 0.22231 0.23091 0.23215 0.23789 0.24343 0.24685 0.24990 0.25765 0.26795 0.29868 0.30287 0.31763 0.32171 0.32392 0.32932 0.33084 0.33741 0.33838 0.34046 0.34139 0.34360 0.34778 0.34932 0.34947 0.34963 0.35008 0.35028 0.35256 0.35648 0.36000 0.39107 0.40762 0.41441 0.41679 0.41962 0.42829 0.44503 0.45339 0.45490 0.45860 0.45901 0.46022 0.47387 0.49386 0.50599 0.61932 0.90818</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.72811338D-09.</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">0.00157001 0.00000154 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000113 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="173">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="173">2.78276 2.65342 2.70597 2.66346 2.35984 2.86523 2.10118 2.09626 2.67661 2.67704 2.68041 2.67497 2.67512 2.66795 2.65203 2.06694 2.67453 2.06659 2.66949 2.06775 2.67037 2.07398 2.06712 2.06000 2.67304 2.07094 2.67176 2.07065 2.87447 2.90758 2.09241 2.09123 2.07064 2.08506 2.08646 2.08479 2.04983 2.18601 1.89651 1.89682 1.91914 1.93084 1.93208 1.88822 2.11460 2.08610 2.08183 2.01112 2.18018 2.09188 1.97520 2.20052 2.10746 2.09304 2.07486 2.11528 2.10199 2.11665 2.06454 2.09817 2.07873 2.10613 2.10312 2.09215 2.08791 2.09396 2.07698 2.11225 2.07804 2.10424 2.10090 2.10043 2.08950 2.09326 2.09527 2.09161 2.09626 1.96682 1.88009 1.88324 1.94115 1.94443 1.84229 2.08747 2.09840 2.09730 2.17725 1.89747 2.20847 1.93841 1.92340 1.93831 1.89347 1.87436 1.89429 3.08879 0.98660 -1.07723 -3.12022 0.02611 -3.13586 0.00387 0.00086 -3.13862 -0.55929 2.62163 1.52171 -1.58056 -2.66850 0.51242 -3.09763 0.06273 0.00474 -3.11809 3.09061 -0.05470 -0.01240 3.12547 -3.13839 0.00095 -0.00128 3.13805 3.13839 0.00033 0.00174 -3.13632 3.14009 -0.00065 0.00025 -3.14049 -3.13940 0.00068 0.00020 3.14029 0.00029 3.14101 -3.13899 0.00173 -0.00120 -3.14129 3.13697 -0.00312 0.00547 -3.13598 3.12801 -0.01345 0.00986 -3.14156 -3.12802 0.00374 -0.00807 3.13994 3.13339 -0.00179 0.00043 3.13561 -3.13131 0.00387 -3.10300 0.04076 1.03245 -2.10698 -0.94886 2.19490 1.05116 -3.13323 -1.03347 -3.11875 -1.01996 1.07980 -1.06859 1.03021 3.12997</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="173">-0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="173">0.00001 0.00000 -0.00003 0.00010 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00010 0.00011 -0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00013 -0.00016 -0.00014 -0.00005 -0.00006 -0.00146 -0.00170 0.00022 0.00016 0.00093 0.00093 0.00094 0.00094 0.00095 0.00095 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00004 0.00001 -0.00002 -0.00006 -0.00003 -0.00006 -0.00023 -0.00020 0.00000 0.00002 0.00027 0.00039 0.00002 0.00014 -0.00003 -0.00005 0.00001 -0.00002 0.00000 -0.00012 0.00003 -0.00009 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00123 -0.00128 -0.00132 -0.00138 -0.00127 -0.00133 -0.00102 -0.00101 -0.00103 -0.00095 -0.00093 -0.00095 -0.00097 -0.00095 -0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="173">-0.00007 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00006 0.00001 -0.00006 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00018 0.00020 0.00020 -0.00015 -0.00016 -0.00014 -0.00013 -0.00004 -0.00007 0.00105 0.00106 0.00111 0.00112 0.00102 0.00104 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00005 0.00004 0.00004 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00028 -0.00031 -0.00027 -0.00030 -0.00030 -0.00033 -0.00018 -0.00017 -0.00018 -0.00017 -0.00017 -0.00017 -0.00016 -0.00015 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="173">-0.00007 0.00001 -0.00003 0.00011 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00006 0.00005 -0.00001 -0.00005 -0.00002 -0.00003 0.00010 -0.00010 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00007 -0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00005 0.00004 0.00006 -0.00020 -0.00021 -0.00161 -0.00183 0.00018 0.00009 0.00198 0.00200 0.00205 0.00207 0.00197 0.00199 0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00004 -0.00019 -0.00019 0.00002 0.00002 0.00024 0.00040 0.00000 0.00016 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00018 0.00003 -0.00013 -0.00002 -0.00002 0.00004 0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00151 -0.00160 -0.00159 -0.00168 -0.00157 -0.00166 -0.00120 -0.00118 -0.00120 -0.00112 -0.00110 -0.00112 -0.00112 -0.00110 -0.00113</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="173">2.78269 2.65343 2.70594 2.66357 2.35982 2.86526 2.10118 2.09628 2.67658 2.67706 2.68040 2.67496 2.67513 2.66796 2.65203 2.06694 2.67452 2.06659 2.66951 2.06773 2.67035 2.07398 2.06712 2.06000 2.67302 2.07094 2.67178 2.07065 2.87444 2.90756 2.09239 2.09125 2.07064 2.08505 2.08646 2.08479 2.04982 2.18599 1.89657 1.89687 1.91913 1.93079 1.93207 1.88819 2.11469 2.08600 2.08183 2.01112 2.18017 2.09188 1.97519 2.20055 2.10744 2.09304 2.07488 2.11527 2.10200 2.11665 2.06453 2.09817 2.07871 2.10616 2.10312 2.09216 2.08790 2.09397 2.07697 2.11224 2.07804 2.10426 2.10089 2.10044 2.08948 2.09326 2.09528 2.09160 2.09626 1.96682 1.88013 1.88320 1.94120 1.94441 1.84227 2.08746 2.09841 2.09730 2.17723 1.89741 2.20854 1.93840 1.92338 1.93833 1.89350 1.87435 1.89428 3.08884 0.98664 -1.07718 -3.12042 0.02590 -3.13747 0.00204 0.00104 -3.13853 -0.55731 2.62362 1.52377 -1.57849 -2.66653 0.51441 -3.09760 0.06270 0.00475 -3.11814 3.09061 -0.05469 -0.01239 3.12549 -3.13840 0.00093 -0.00128 3.13805 3.13841 0.00030 0.00176 -3.13635 3.13990 -0.00083 0.00027 -3.14046 -3.13917 0.00109 0.00020 3.14045 0.00027 3.14099 -3.13900 0.00171 -0.00121 -3.14147 3.13700 -0.00326 0.00545 -3.13600 3.12805 -0.01341 0.00985 -3.14157 -3.12805 0.00373 -0.00806 3.13995 3.13340 -0.00178 0.00043 3.13562 -3.13131 0.00387 -3.10450 0.03916 1.03086 -2.10866 -0.95043 2.19324 1.04996 -3.13441 -1.03467 -3.11987 -1.02106 1.07868 -1.06971 1.02910 3.12885</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">0.000016 0.000003 0.006929 0.001570</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.456929e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 16 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 6 7 18 18 5 20 21 10 11 8 9 12 13 12 22 13 23 14 24 15 25 26 27 17 28 17 29 18 19 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4726 1.4041 1.4319 1.4094 1.2488 1.5162 1.1119 1.1093 1.4164 1.4166 1.4184 1.4155 1.4156 1.4118 1.4034 1.0938 1.4153 1.0936 1.4126 1.0942 1.4131 1.0975 1.0939 1.0901 1.4145 1.0959 1.4138 1.0957 1.5211 1.5386 1.1073 1.1066 1.0957 1.1034 1.1041 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 7 1 1 1 5 5 20 4 4 10 1 1 8 2 2 12 6 6 12 6 6 13 5 5 14 5 5 15 7 7 8 7 7 9 10 10 17 11 11 17 18 18 18 19 19 30 14 14 15 2 2 3 16 16 16 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 4 4 4 4 4 4 5 5 5 6 6 6 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">6 18 5 20 21 20 21 21 10 11 11 8 9 9 12 13 13 12 22 22 13 23 23 14 24 24 15 25 25 8 26 26 9 27 27 17 28 28 17 29 29 19 30 31 30 31 31 15 32 32 3 16 16 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">117.4468 125.2492 108.6623 108.6797 109.9587 110.6291 110.7001 108.1869 121.1575 119.5246 119.28 115.2286 124.9149 119.856 113.1708 126.0805 120.7486 119.9223 118.8809 121.1967 120.4353 121.275 118.2894 120.2166 119.1022 120.6723 120.4997 119.8714 119.6286 119.9751 119.0019 121.023 119.0627 120.5642 120.373 120.3457 119.7193 119.935 120.0504 119.8402 120.107 112.6907 107.7211 107.9019 111.2197 111.4079 105.5557 119.6032 120.2295 120.1663 124.747 108.717 126.5359 111.0629 110.203 111.0572 108.4878 107.3927 108.5351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">6 6 6 4 4 18 18 7 7 1 1 20 20 21 21 4 4 11 11 4 4 10 10 1 1 9 9 1 1 8 8 2 2 13 13 2 2 12 12 6 6 22 22 6 6 23 23 5 5 24 24 5 5 25 25 10 10 28 28 11 11 29 29 19 19 30 30 31 31 18 18 18 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">4 4 4 6 6 7 7 18 18 5 5 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 20 21 8 9 12 13 3 16 10 11 10 11 10 11 14 24 14 24 15 25 15 25 12 22 12 22 13 23 13 23 8 26 8 26 9 27 9 27 7 26 7 26 7 27 7 27 17 28 17 28 17 29 17 29 15 32 15 32 14 32 14 32 2 3 2 3 2 3 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">176.9745 56.5279 -61.721 -178.7757 1.4962 -179.6715 0.2218 0.0493 -179.8295 -32.045 150.2081 87.1878 -90.5591 -152.8938 29.3593 -177.4809 3.594 0.2714 -178.6536 177.079 -3.1342 -0.7106 179.0763 -179.8164 0.0543 -0.0735 179.7972 179.8162 0.0187 0.0999 -179.6977 179.9141 -0.037 0.0144 -179.9367 -179.8745 0.0392 0.0113 179.9251 0.0168 179.9668 -179.8509 0.0992 -0.0685 -179.9825 179.735 -0.1789 0.3136 -179.6786 179.2216 -0.7706 0.565 -179.9984 -179.2224 0.2142 -0.4622 179.9055 179.5299 -0.1024 0.0245 179.657 -179.4106 0.2219 -177.7887 2.3352 59.1552 -120.7209 -54.3655 125.7584 60.227 -179.521 -59.2134 -178.6914 -58.4395 61.8682 -61.2254 59.0265</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.518206"
                                 y3="0.035895"
                                 z3="-0.34347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.968974"
                                 y3="-0.407496"
                                 z3="-0.566367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.611646"
                                 y3="-0.586228"
                                 z3="1.617504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.32222"
                                 y3="-0.250192"
                                 z3="0.843024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.746758"
                                 y3="-0.021554"
                                 z3="0.417619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.152038"
                                 y3="-0.111137"
                                 z3="-0.239349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.587235"
                                 y3="-0.314508"
                                 z3="-0.346437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.515171"
                                 y3="0.230436"
                                 z3="-1.440042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.541204"
                                 y3="-0.54641"
                                 z3="0.894082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.129863"
                                 y3="-0.183121"
                                 z3="-0.92057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.700118"
                                 y3="0.334229"
                                 z3="1.383653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.896041"
                                 y3="0.12983"
                                 z3="-1.492688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.937542"
                                 y3="-0.650966"
                                 z3="0.838841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.463358"
                                 y3="0.011365"
                                 z3="-1.291241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.032628"
                                 y3="0.520294"
                                 z3="1.006943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.254618"
                                 y3="-0.595552"
                                 z3="-0.214604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.416106"
                                 y3="0.360039"
                                 z3="-0.32905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.906444"
                                 y3="-0.53024"
                                 z3="0.453417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.243018"
                                 y3="0.321842"
                                 z3="0.491625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.153465"
                                 y3="-1.303858"
                                 z3="1.136446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.003584"
                                 y3="0.434507"
                                 z3="1.650044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.067024"
                                 y3="0.568174"
                                 z3="-2.29565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.028486"
                                 y3="-0.804798"
                                 z3="1.81519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.378727"
                                 y3="-0.449805"
                                 z3="-1.666511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.408797"
                                 y3="0.467193"
                                 z3="2.423371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.45293"
                                 y3="0.382576"
                                 z3="-2.393966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.498719"
                                 y3="-0.982163"
                                 z3="1.716981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.759021"
                                 y3="-0.110074"
                                 z3="-2.332187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.773884"
                                 y3="0.793804"
                                 z3="1.756116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.606703"
                                 y3="-1.65089"
                                 z3="-0.188351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.170527"
                                 y3="-0.332463"
                                 z3="-1.292974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.454563"
                                 y3="0.508362"
                                 z3="-0.618759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.964387"
                                 y3="1.378687"
                                 z3="0.388013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.252647"
                                 y3="0.205476"
                                 z3="0.07871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.297873"
                                 y3="0.104047"
                                 z3="1.568635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O3/c1-2-16(17)19-15-10-8-14(9-11-15)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,14,15,10,11,8,9,12,13,4,5,6,7,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6;s6;s5;s5;s7s8;s7s9;s10;s11;;s14s15;s2s3s16;s16;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.509576 0.000000 6.465875 2.283477 0.000000 1.461524 6.449050 6.985072 0.000000 2.355632 7.787792 8.462949 1.504179 0.000000 1.377997 4.144576 5.134813 2.429106 3.655358 0.000000 4.120369 1.402219 2.833573 5.051901 6.386632 2.748899 0.000000 2.318391 3.619257 5.176547 3.673443 4.656011 1.415452 2.405491 0.000000 2.472202 3.728514 4.134419 2.879158 4.346160 1.398110 2.403936 2.460143 0.000000 2.683610 8.109683 9.111438 2.526328 1.401293 4.036377 6.742870 4.692251 5.024322 0.000000 3.632702 8.916608 9.360068 2.507634 1.403103 4.849486 7.517951 5.931548 5.337290 2.429462 0.000000 3.603694 2.333204 4.190530 4.836703 5.959310 2.413204 1.410346 1.385531 2.826580 6.061087 7.198919 0.000000 3.716427 2.482056 2.785918 4.278576 5.734532 2.412520 1.392907 2.827245 1.401336 6.334651 6.732456 2.459145 0.000000 4.057474 9.469413 10.503505 3.806606 2.422396 5.415866 8.112391 5.984392 6.414165 1.397652 2.800328 7.363109 7.729764 0.000000 4.736904 10.167012 10.719037 3.793105 2.422004 6.044277 8.765305 6.996101 6.660770 2.798323 1.397181 8.322524 8.057526 2.421720 0.000000 7.799495 2.320188 2.460907 8.648699 10.037764 6.424991 3.680498 5.926652 5.820198 10.416618 11.109688 4.599660 4.444093 11.782973 12.398133 0.000000 4.908635 10.416108 11.238141 4.301865 2.797954 6.282404 9.028592 7.020947 7.121928 2.423185 2.424589 8.396359 8.495265 1.398254 1.399148 12.707222 0.000000 6.498589 1.390639 1.202139 7.244571 8.668215 5.122871 2.462730 4.842220 4.387456 9.146758 9.690133 3.644934 2.996249 10.529481 11.003332 1.506018 11.384419 0.000000 8.805578 3.517193 3.002718 9.588769 10.995389 7.443698 4.773217 7.000258 6.769796 11.471343 11.976409 5.706534 5.405089 12.834602 13.287126 1.522270 13.683809 2.487384 0.000000 2.094909 6.417733 6.820054 1.106701 2.167856 2.705754 5.064780 4.014221 2.809574 3.064884 3.038072 5.036497 4.153453 4.310321 4.288614 8.545343 4.804825 7.134937 9.557855 0.000000 2.090115 6.425955 6.693596 1.105271 2.183007 2.701066 5.061875 3.991792 2.830128 3.392725 2.711515 5.017636 4.167586 4.560728 4.080948 8.528531 4.836601 7.078922 9.319564 1.818835 0.000000 2.490032 4.497959 6.207686 3.950558 4.609778 2.167271 3.409347 1.088615 3.433166 4.354532 5.920943 2.165760 3.915306 5.517182 6.818933 6.756343 6.649938 5.787855 7.827279 4.431368 4.397344 0.000000 2.785468 4.621375 4.592625 2.603558 4.101115 2.175979 3.385293 3.450378 1.085396 5.016247 4.882960 3.911949 2.149748 6.362105 6.256695 6.551990 6.891109 5.071911 7.420958 2.338945 2.385887 4.335110 0.000000 2.334069 7.429725 8.639990 2.730168 2.159269 3.544434 6.111759 3.959351 4.683143 1.091675 3.415301 5.309366 5.880474 2.167762 3.889941 9.743234 3.416185 8.552463 10.866207 3.176042 3.697643 3.521289 4.884400 0.000000 4.024543 8.938158 9.117429 2.714027 2.167997 5.054161 7.564877 6.263184 5.279074 3.417990 1.087916 7.429691 6.636041 3.888216 2.155438 11.036157 3.408312 9.573364 11.811755 3.143139 2.526688 6.413295 4.655891 4.316140 0.000000 4.482705 2.502543 4.657309 5.803495 6.819418 3.416429 2.167104 2.165185 3.915223 6.769348 8.089428 1.089178 3.432911 8.001338 9.142748 4.489898 9.106272 3.867888 5.592429 6.043736 6.018075 2.528692 5.000478 5.935509 8.384342 0.000000 4.627914 2.775891 2.152004 4.953891 6.451131 3.407701 2.170551 3.920670 2.167697 7.178666 7.325793 3.449888 1.093499 8.569199 8.691686 4.241140 9.244558 2.756441 5.070532 4.699290 4.720399 5.008771 2.478539 6.802631 7.093194 4.331800 0.000000 4.686237 9.891434 11.107543 4.681154 3.408588 5.984833 8.581666 6.346444 7.091688 2.156885 3.889235 7.704693 8.341766 1.088914 3.409107 12.208496 2.159936 11.031241 13.312155 5.143595 5.500731 5.732380 7.153923 2.494863 4.977115 8.226947 9.238321 0.000000 5.710065 11.056493 11.469699 4.662722 3.408794 6.974930 9.658138 7.978918 7.486641 3.887143 2.156489 9.282413 8.877933 3.408236 1.088820 13.249751 2.159647 11.827095 14.081734 5.111991 4.784988 7.838985 6.987936 4.978758 2.479020 10.125531 9.441226 4.308267 0.000000 8.299606 2.940500 2.893937 9.096777 10.498385 6.932101 4.238753 6.497144 6.259538 10.861139 11.586893 5.202172 4.884264 12.233799 12.880041 1.112830 13.177905 2.135089 2.181498 8.866570 9.047962 7.341906 6.928419 10.165450 11.517318 5.123822 4.577447 12.644417 13.740364 0.000000 7.755892 2.319574 3.311403 8.757626 10.068532 6.413575 3.706243 5.685203 6.043034 10.308202 11.215156 4.304048 4.750183 11.638965 12.447241 1.113180 12.642470 2.164926 2.182463 8.725510 8.721565 6.381501 6.899888 9.557277 11.241564 3.942587 4.792089 11.976792 13.346281 1.774455 0.000000 5.961488 11.460311 12.320406 5.390098 3.886220 7.338570 10.079136 8.016758 8.205701 3.409233 3.409830 9.398980 9.574982 2.159661 2.159849 13.759492 1.088266 12.450813 14.740645 5.870820 5.904752 7.575703 7.977752 4.316052 4.304990 10.066062 10.331755 2.488606 2.486932 14.232597 13.667649 0.000000 8.619312 3.615770 3.302715 9.439351 10.802323 7.297716 4.750346 6.800930 6.724536 11.279806 11.753419 5.548406 5.439844 12.615003 13.040027 2.182782 13.438356 2.807741 1.097858 9.533699 9.105422 7.569658 7.410207 10.702545 11.589772 5.393041 5.223214 13.095839 13.818606 3.104589 2.526651 14.480234 0.000000 9.781440 4.375124 4.031324 10.612239 12.006337 8.416658 5.705088 7.885161 7.790797 12.428842 13.018970 6.548393 6.418087 13.785617 14.318862 2.172510 14.675233 3.446557 1.096992 10.568068 10.378431 8.659449 8.465981 11.779815 12.879367 6.307314 6.099353 14.221070 15.131307 2.495305 2.550710 15.725605 1.769663 0.000000 9.021310 3.987666 2.773929 9.653921 11.105156 7.669178 5.102235 7.421129 6.821341 11.699220 12.001624 6.209038 5.462215 13.078092 13.348821 2.181229 13.847020 2.713847 1.100179 9.565395 9.307681 8.330055 7.330128 11.169723 11.743448 6.265242 4.922777 13.628820 14.089899 2.577697 3.106486 14.919200 1.769121 1.772500 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8275383 0.1083983 0.1036025</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.96144 -9.96064 -9.91535 -9.91325 -9.90876 -9.90784 -9.90621 -9.90495 -9.90489 -9.90421 -9.90276 -9.90239 -9.89944 -9.88997 -1.03694 -0.98325 -0.96283 -0.79224 -0.78324 -0.72911 -0.71404 -0.69251 -0.68071 -0.67515 -0.63375 -0.60441 -0.57404 -0.55820 -0.54718 -0.52605 -0.51281 -0.48171 -0.47056 -0.45608 -0.44116 -0.43492 -0.43006 -0.41206 -0.41002 -0.39816 -0.39704 -0.38969 -0.38516 -0.37849 -0.37514 -0.36446 -0.35399 -0.34462 -0.33396 -0.32840 -0.32640 -0.31859 -0.30724 -0.30519 -0.30108 -0.29810 -0.28578 -0.26431 -0.23731 -0.23183 -0.22879 -0.22275 -0.18745</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.05005 -0.04117 -0.03637 -0.03514 -0.00826 0.05612 0.07280 0.09082 0.09467 0.10042 0.10091 0.10705 0.10956 0.12889 0.13426 0.14152 0.14480 0.14967 0.15395 0.15837 0.16067 0.16346 0.16896 0.17162 0.17826 0.18297 0.18976 0.19312 0.20284 0.21250 0.21786 0.22437 0.24182 0.24364 0.25387 0.25569 0.26358 0.26723 0.27059 0.27981 0.28276 0.28824 0.29889 0.30329 0.30806 0.31800 0.33127 0.33379 0.33738 0.34479 0.35144 0.35678 0.35931 0.36456 0.37164 0.37410 0.37583 0.38349 0.38703 0.38964 0.40370 0.40610 0.40981 0.41267 0.41691 0.42943 0.43504 0.43653 0.44498 0.44772 0.45276 0.46618 0.47370 0.48011 0.49947 0.50087 0.51152 0.51648 0.55728 0.57956 0.58466 0.61094 0.62303 0.63071 0.64120 0.64647 0.65141 0.66105 0.66276 0.71370 0.71993 0.73238 0.74473 0.75016 0.77277 0.80888 0.82752 0.85390 0.87780 0.89029 0.89817 0.90955 0.91302 0.92304 0.92684 0.94896 0.95409 0.96108 0.96910 1.00806 1.02100 1.03989 1.05005 1.07946 1.08277 1.08832 1.09185 1.11174 1.12991 1.14427 1.15844 1.17425 1.18185 1.20957 1.24863 1.28646 1.31617 1.31973 1.35125 1.39697 1.47097 1.48862 1.65805 1.71618 1.85059 22.27598 22.33259 22.39453 22.52287 22.53017 22.55927 22.57048 22.57255 22.60580 22.62468 22.64751 22.66950 22.68792 22.72483 22.78929 22.79662 41.50932 41.54182 41.58641</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
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                        <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">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13229 0.85935 0.94239 0.90692 1.01004 1.29961 1.13869 0.20879 0.45626 0.32460 1.13230 0.85933 0.94730 0.88008 1.01523 1.23758 1.20776 0.17626 0.46737 0.35626 1.13243 0.85923 0.97387 0.82972 1.30051 1.02194 1.09727 0.40829 0.36717 0.20713 1.17436 0.81406 0.74447 0.67932 0.85554 0.96241 0.79518 0.08651 0.19662 0.10987 1.17435 0.81392 0.75655 0.39334 0.89431 0.78511 0.92727 -0.14258 0.18317 -0.21302 1.17441 0.81401 0.77817 0.27774 0.77257 0.83228 0.95259 -0.05181 0.16383 -0.08575 1.17437 0.81403 0.77105 0.30096 0.74119 0.86606 0.95793 -0.06127 0.16954 -0.07544 1.17432 0.81409 0.75041 0.53864 0.92966 0.80050 0.91029 0.06002 0.23430 0.15014 1.17426 0.81410 0.74469 0.53157 0.92528 0.81989 0.91559 0.01896 0.26484 0.14314 1.17436 0.81400 0.75220 0.55292 0.93552 0.76712 0.92567 0.08744 0.23248 0.13949 1.17435 0.81405 0.75098 0.53725 0.92134 0.77961 0.93237 0.08248 0.23760 0.20351 1.17435 0.81406 0.75252 0.53981 0.93332 0.78583 0.91563 0.07270 0.22771 0.16327 1.17431 0.81402 0.74802 0.55436 0.92750 0.78724 0.92754 0.01958 0.23243 0.13281 1.17439 0.81411 0.75597 0.50749 0.91781 0.76481 0.93828 -0.02022 0.22782 0.14505 1.17439 0.81412 0.75609 0.50496 0.92512 0.76852 0.92729 0.06962 0.23806 0.04873 1.17422 0.81423 0.72571 0.64553 0.85954 0.91578 0.91976 0.08788 0.16489 0.17887 1.17439 0.81414 0.75610 0.51504 0.93677 0.76943 0.91433 0.14544 0.22873 -0.01059 1.17460 0.81392 0.81028 0.22861 0.89088 0.73134 0.84415 0.04595 0.15353 0.07307 1.17421 0.81441 0.72568 0.67663 0.89838 0.90290 0.92313 0.18518 0.18554 0.20085 0.51294 0.26316 0.51461 0.25973 0.51387 0.22724 0.51934 0.22376 0.51364 0.21961 0.52037 0.24335 0.51397 0.22546 0.50526 0.20051 0.51933 0.24978 0.51956 0.25014 0.50502 0.26354 0.50594 0.24124 0.51944 0.24821 0.51262 0.26229 0.51365 0.25999 0.51001 0.24704</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2018 -0.3044 -0.3593</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5124</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.7954 -114.4711 -105.3807</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9633 9.9261 -0.2336</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.0870 -10.5887 -1.4983 0.9633 9.9261 -0.2336</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.1419 33.8510 -29.0898 -13.6393 20.5251 -41.9635 48.6959 17.6102 -2.4489 4.7909</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10697.4017 -249.5472 -732.4190 -58.4947 237.5443 -276.6933 22.2557 129.3368 21.5728 -2165.0703 -2155.5801 -177.9665 67.7404 30.8880 -97.3666</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="1.580901"
                                 y3="0.143202"
                                 z3="-0.512161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.052294"
                                 y3="-0.09374"
                                 z3="-0.645898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.72683"
                                 y3="-0.445956"
                                 z3="1.584179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.356157"
                                 y3="-0.036347"
                                 z3="0.726875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.832886"
                                 y3="0.01474"
                                 z3="0.386918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.182311"
                                 y3="0.061536"
                                 z3="-0.418092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.632994"
                                 y3="-0.059488"
                                 z3="-0.459202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.515979"
                                 y3="0.214398"
                                 z3="-1.643208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.538011"
                                 y3="-0.150236"
                                 z3="0.781918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.31438"
                                 y3="-0.453058"
                                 z3="-0.860286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.754708"
                                 y3="0.49448"
                                 z3="1.349691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.917931"
                                 y3="0.153726"
                                 z3="-1.662193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.951858"
                                 y3="-0.212753"
                                 z3="0.767908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.699889"
                                 y3="-0.445315"
                                 z3="-1.135684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.141385"
                                 y3="0.493624"
                                 z3="1.077707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.39383"
                                 y3="-0.258557"
                                 z3="-0.238142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.618403"
                                 y3="0.022887"
                                 z3="-0.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.002974"
                                 y3="-0.283465"
                                 z3="0.377207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.509755"
                                 y3="-0.404146"
                                 z3="0.811085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.09081"
                                 y3="-1.01933"
                                 z3="1.173691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.09395"
                                 y3="0.757488"
                                 z3="1.455988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.056379"
                                 y3="0.380643"
                                 z3="-2.56033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.023564"
                                 y3="-0.266179"
                                 z3="1.739959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.598154"
                                 y3="-0.802206"
                                 z3="-1.61022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.391045"
                                 y3="0.873353"
                                 z3="2.313389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.474642"
                                 y3="0.269775"
                                 z3="-2.596625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.505573"
                                 y3="-0.375598"
                                 z3="1.692684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.063079"
                                 y3="-0.804202"
                                 z3="-2.105362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.844824"
                                 y3="0.86717"
                                 z3="1.830223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.443713"
                                 y3="-1.068664"
                                 z3="-0.991302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.496473"
                                 y3="0.683986"
                                 z3="-0.808856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.692821"
                                 y3="0.026603"
                                 z3="-0.382252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.471941"
                                 y3="0.417276"
                                 z3="1.546784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.498738"
                                 y3="-0.389452"
                                 z3="0.320424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.408787"
                                 y3="-1.350894"
                                 z3="1.368379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O3/c1-2-16(17)19-15-10-8-14(9-11-15)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,14,15,10,11,8,9,12,13,4,5,6,7,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6;s6;s5;s5;s7s8;s7s9;s10;s11;;s14s15;s2s3s16;s16;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.639761 0.000000 6.673022 2.356332 0.000000 1.472572 6.554085 7.146429 0.000000 2.428226 7.953271 8.655311 1.516215 0.000000 1.404127 4.243570 5.326003 2.458889 3.738572 0.000000 4.219099 1.431936 2.951087 5.128249 6.521428 2.818205 0.000000 2.383536 3.687153 5.346341 3.732202 4.803530 1.418410 2.441032 0.000000 2.500107 3.793684 4.275194 2.896930 4.391808 1.415533 2.436713 2.452485 0.000000 2.819331 8.377130 9.365839 2.554871 1.416400 4.187402 6.970063 4.938708 5.131689 0.000000 3.696341 9.049400 9.530947 2.534309 1.416629 4.921311 7.626081 6.067622 5.361986 2.444527 0.000000 3.683003 2.376888 4.334566 4.900163 6.106559 2.442807 1.415614 1.403393 2.823163 6.312919 7.328824 0.000000 3.774343 2.534727 2.901922 4.311820 5.801738 2.456930 1.411820 2.838607 1.415298 6.478773 6.768801 2.457814 0.000000 4.207279 9.770801 10.775626 3.849276 2.452686 5.587083 8.369195 6.271349 6.532661 1.412635 2.820225 7.659454 7.888407 0.000000 4.842365 10.355043 10.920505 3.838217 2.456765 6.159114 8.925120 7.197350 6.716873 2.826654 1.413100 8.519106 8.129916 2.444510 0.000000 7.989545 2.382482 2.476865 8.805844 10.249444 6.586385 3.772583 6.061933 5.944987 10.728031 11.286193 4.715036 4.554706 12.128417 12.626514 0.000000 5.050732 10.682065 11.489188 4.355413 2.840109 6.441096 9.256370 7.287982 7.221153 2.452633 2.448820 8.667244 8.624344 1.414511 1.413836 13.015469 0.000000 6.657359 1.409444 1.248776 7.371576 8.840895 5.257253 2.523202 4.946015 4.485247 9.400704 9.836832 3.723946 3.076842 10.810472 11.193360 1.521103 11.638154 0.000000 9.202749 3.764729 2.888614 9.873124 11.358295 7.803564 5.051258 7.437678 6.976427 11.941777 12.309129 6.139773 5.561359 13.352389 13.683227 1.538623 14.168424 2.546913 0.000000 2.110352 6.473433 6.854011 1.111894 2.173279 2.710057 5.089397 4.031421 2.796338 3.066267 3.069030 5.048594 4.142268 4.322980 4.324975 8.634880 4.835628 7.176186 9.627085 0.000000 2.124660 6.551246 6.927319 1.109295 2.172208 2.766024 5.165211 4.087994 2.864533 3.429411 2.675837 5.116910 4.217034 4.600685 4.073630 8.714633 4.862618 7.253529 9.695176 1.799107 0.000000 2.564282 4.557552 6.382736 4.033432 4.804390 2.169533 3.441102 1.093775 3.435951 4.660020 6.113552 2.180835 3.932214 5.878863 7.090514 6.885225 6.993942 5.887887 8.320379 4.476801 4.519350 0.000000 2.795344 4.685372 4.709278 2.596581 4.096565 2.192480 3.418794 3.452427 1.093591 5.061024 4.854152 3.916578 2.160105 6.407756 6.246798 6.670324 6.916397 5.162549 7.544858 2.314838 2.369050 4.349398 0.000000 2.483715 7.743461 8.923926 2.755197 2.170497 3.719570 6.379943 4.238002 4.822369 1.094206 3.432213 5.598544 6.066760 2.183998 3.920735 10.100390 3.447461 8.842983 11.375711 3.173230 3.754585 3.853052 4.962647 0.000000 4.051390 8.999034 9.241643 2.735937 2.181754 5.082664 7.608849 6.337805 5.262008 3.440560 1.097501 7.491748 6.618199 3.917660 2.175958 11.140245 3.440601 9.660985 12.063082 3.189395 2.454630 6.541042 4.595229 4.339456 0.000000 4.561626 2.535048 4.802473 5.871624 6.982225 3.442204 2.168425 2.179089 3.916823 7.044727 8.239381 1.093873 3.438928 8.334786 9.369459 4.604521 9.415228 3.942362 6.117109 6.059738 6.126465 2.533708 5.010089 6.245076 8.462281 0.000000 4.672233 2.817934 2.225019 4.968328 6.483320 3.445457 2.178709 3.928708 2.179812 7.282541 7.320270 3.446839 1.090104 8.679523 8.712269 4.342848 9.320133 2.824178 5.081326 4.670169 4.742943 5.022312 2.484869 6.953175 7.036227 4.337699 0.000000 4.850339 10.244782 11.408908 4.727837 3.443238 6.178982 8.881787 6.673465 7.234531 2.175193 3.916095 8.050500 8.534911 1.095893 3.438374 12.607887 2.179204 11.353054 13.888395 5.155326 5.556625 6.139324 7.219640 2.514166 5.013506 8.619016 9.382465 0.000000 5.806874 11.216135 11.648520 4.709762 3.446961 7.077644 9.794345 8.165308 7.525975 3.922370 2.176786 9.460013 8.926161 3.439491 1.095738 13.446462 2.180317 11.991894 14.446758 5.156604 4.766853 8.099176 6.961852 5.016407 2.500903 10.334714 9.433626 4.346658 0.000000 8.129737 2.605507 3.157302 9.025271 10.425053 6.746119 3.977832 6.099939 6.234191 10.776488 11.546787 4.735719 4.899405 12.160447 12.849367 1.107255 13.133525 2.136605 2.196959 8.804982 9.067290 6.842042 7.022968 10.064449 11.492797 4.485756 4.815918 12.559097 13.722014 0.000000 8.100892 2.570102 3.183555 9.013678 10.419857 6.719100 3.949871 6.056646 6.223324 10.870606 11.457936 4.687473 4.893246 12.252893 12.779312 1.106633 13.147195 2.138515 2.198859 8.976258 8.884272 6.789665 7.021241 10.234864 11.327944 4.420726 4.827805 12.713693 13.601048 1.762911 0.000000 6.114413 11.748690 12.583239 5.451065 3.935844 7.510677 10.326461 8.307207 8.314635 3.445643 3.442535 9.696441 9.715966 2.182234 2.180950 14.090274 1.095736 12.722269 15.255422 5.907408 5.938071 7.948876 8.008253 4.354439 4.345709 10.408645 10.415102 2.513047 2.514100 14.191975 14.210919 0.000000 9.288074 4.094262 2.877882 9.872666 11.371299 7.910428 5.259914 7.655235 6.999034 12.061046 12.228481 6.419814 5.610250 13.469848 13.621620 2.192038 14.199686 2.820416 1.103366 9.677254 9.572369 8.575858 7.482162 11.575872 11.896476 6.493273 5.031377 14.072205 14.326636 3.115630 2.563535 15.291953 0.000000 10.127983 4.559835 3.978387 10.868240 12.338425 8.724071 5.926521 8.242872 7.977681 12.867561 13.322708 6.894406 6.564534 14.273205 14.686270 2.181690 15.130623 3.497832 1.104107 10.642525 10.714944 9.059902 8.594117 12.256939 13.103935 6.725585 6.148278 14.768310 15.468791 2.530827 2.537047 16.212139 1.791390 0.000000 9.305012 4.111423 2.838728 9.873889 11.366769 7.925352 5.274086 7.683137 6.999506 11.966859 12.302697 6.449631 5.606604 13.376389 13.678228 2.191859 14.177706 2.812431 1.103224 9.507375 9.734216 8.611718 7.473700 11.416035 12.044765 6.534035 5.009780 13.923252 14.432552 2.564979 3.116634 15.265019 1.778269 1.791807 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7980933 0.1030623 0.0983425</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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 8457 LenP2D= 26990.</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= 222 RedAO= T EigKep= 6.09D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-843.519876595475</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.554179774545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034303179070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.734194827967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180015053423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.177973189734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.556221638233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.812594849682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.634621659948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.860672505137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048077655455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862338763821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001666258684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862384167602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045403781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862395643849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011476247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862351130873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044512975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862351176814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862351332166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862351414467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862351430746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862351431704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862351431772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.862351431786</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">-843.862351432</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">8.406297456268e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.496516984751e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.547694938431e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 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">7.94133041e-02 -1.19779328e-01 -1.41351286e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.009266221 0.000304748 0.000864591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002171029 0.001058271 -0.013156321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004907534 -0.002834680 0.072273971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001895864 0.002047323 -0.008187262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005454482 -0.000742982 0.010078159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001435485 0.003832516 -0.013098539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001614968 0.002494644 -0.008783917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000930331 0.000108884 0.000635828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002938769 -0.000601406 0.002774117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005892960 -0.003489400 -0.007751753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008115 0.000078274 0.002865380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002147118 -0.000315127 -0.000575361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002666500 -0.005381086 0.013237522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002133589 -0.001368704 -0.008574805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008033286 0.002341659 0.007421144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007990626 -0.005512621 -0.008016643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010337071 0.001529545 -0.002283654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013992404 -0.000961215 -0.065774459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010458242 0.003343627 0.006862007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000570431 -0.001652307 0.004087819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002578359 -0.001437326 0.004821822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002778084 0.000816813 -0.001563025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002871226 -0.001150851 0.004268835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000882504 0.000269424 -0.000183630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002265869 0.000837615 0.005658394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002506046 0.000137709 -0.001662404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001980750 0.001218531 -0.002953586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001393070 -0.000521039 -0.004454987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003403366 0.001411978 0.003171179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000281463 0.002528497 0.002405582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002857752 -0.001252609 0.007821503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004979221 0.000856876 -0.001279907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002148573 0.003959748 -0.001187101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004327850 -0.000579793 -0.002258369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590857 -0.001375540 0.002497870</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072273971</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010638682</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">-843.875499503874</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875512568704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013064830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875512549881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875512587674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875512600895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875512601564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875512601597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875512601592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-843.875512602</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.396784163743e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.451403806491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.525691758909e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.817792 -18.796153 -18.768056 -10.036821 -9.970150 -9.968972 -9.964311 -9.921619 -9.918777 -9.914989 -9.913850 -9.912148 -9.911468 -9.910857 -9.910136 -9.908750 -9.908433 -9.905448 -9.890993 -1.015850 -0.973051 -0.945566 -0.787387 -0.778934 -0.723934 -0.710345 -0.688753 -0.678896 -0.675237 -0.631534 -0.605380 -0.571470 -0.556631 -0.546816 -0.526385 -0.511704 -0.481294 -0.467430 -0.452685 -0.438013 -0.433065 -0.429756 -0.412224 -0.408595 -0.397150 -0.394587 -0.384633 -0.381368 -0.377432 -0.374147 -0.368936 -0.346427 -0.345521 -0.333209 -0.326875 -0.324303 -0.312942 -0.308652 -0.305806 -0.305494 -0.302474 -0.286646 -0.263888 -0.234983 -0.231521 -0.228576 -0.223444 -0.191724 -0.058918 -0.046325 -0.041009 -0.040754 -0.016981 0.049354 0.057824 0.085853 0.088746 0.092841 0.096839 0.101287 0.107430 0.119864 0.129916 0.138936 0.142377 0.147508 0.151365 0.157055 0.160033 0.163142 0.163701 0.167192 0.171659 0.180233 0.183958 0.190185 0.190988 0.208096 0.209581 0.219699 0.233696 0.239753 0.245923 0.250308 0.257618 0.267481 0.272250 0.275261 0.281467 0.286145 0.296298 0.297575 0.301495 0.320705 0.321705 0.334201 0.336157 0.340006 0.342233 0.349542 0.354369 0.359605 0.366530 0.371050 0.373089 0.375018 0.381854 0.385704 0.387744 0.398788 0.402139 0.404013 0.411674 0.422644 0.425199 0.430102 0.433374 0.440370 0.451620 0.456372 0.464232 0.472480 0.485513 0.490763 0.496592 0.513576 0.516596 0.568566 0.574734 0.604064 0.611779 0.616236 0.622829 0.630721 0.639921 0.654982 0.657494 0.695480 0.703928 0.712972 0.730444 0.741452 0.791855 0.807865 0.821622 0.858644 0.880591 0.888802 0.892675 0.897047 0.909428 0.913022 0.917726 0.931768 0.950104 0.962921 0.975886 1.007597 1.029821 1.039870 1.043445 1.064167 1.070570 1.076242 1.087283 1.096362 1.126876 1.147142 1.161709 1.178749 1.193182 1.240185 1.246912 1.277640 1.308205 1.313172 1.342621 1.424782 1.468872 1.478654 1.658587 1.703794 1.830660 22.270901 22.331305 22.384478 22.517033 22.522093 22.552243 22.566557 22.568283 22.599799 22.616554 22.642830 22.656782 22.676036 22.709723 22.770814 22.776507 41.505225 41.529952 41.571899</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.114957 29.115936 29.116779 15.957992 15.957207 15.956844 15.957791 15.954766 15.956447 15.954492 15.954639 15.954082 15.954654 15.954964 15.956041 15.955992 15.956191 15.954718 15.957622 2.513416 2.522622 2.808589 1.545603 1.543839 1.566782 1.572405 1.615066 1.677293 1.687724 1.689056 1.688667 1.473420 1.552073 1.543451 1.542856 1.474233 1.615188 1.083863 1.471427 1.596803 1.159701 1.146265 1.427713 1.574759 1.655931 1.427079 1.235251 1.326637 1.389587 1.268849 1.595353 1.360508 1.348764 1.443856 1.378202 1.132739 1.292746 1.541964 1.469984 2.010942 1.530271 2.006370 1.936767 1.148443 2.428276 1.145091 1.199808 1.830861 2.069348 1.402777 1.434813 1.381459 1.937114 2.071547 2.211407 1.394278 1.276453 1.303875 1.440555 1.837891 1.294685 1.651495 1.138949 1.265029 1.214540 1.677413 1.616180 1.417029 1.525455 1.157510 1.180311 1.269193 1.466546 1.477474 1.838714 1.055647 1.298620 1.675095 1.113721 1.146092 1.692757 1.300987 1.453808 1.381114 1.208762 1.425020 1.342587 1.502960 1.487476 1.374743 1.406856 1.571516 1.290515 1.330645 1.410151 1.321064 1.454891 1.871636 1.590989 1.640547 1.976562 1.952141 1.689677 1.473986 1.588577 1.441898 1.451553 1.693208 2.286225 1.838826 1.844003 1.852889 1.545248 2.193426 2.210126 2.085328 2.078223 2.130783 1.590813 2.128995 1.552172 2.064528 1.969500 2.047482 2.052503 2.300488 2.360081 2.371685 2.256071 2.386283 2.166440 2.751128 2.781226 2.987178 2.121396 2.250380 2.009742 2.540682 2.712212 2.868595 2.268351 2.250818 2.404459 2.682929 2.668035 2.689053 2.819425 3.012008 2.865253 2.813338 2.905883 2.808405 2.888052 2.927812 2.859989 3.012968 2.937418 2.929088 2.942135 3.003843 3.055306 2.478267 2.765208 2.677714 2.656351 2.665779 2.640653 2.765711 2.579852 2.877041 2.889157 2.767532 2.851461 2.739862 2.679919 2.683403 2.935800 2.944627 3.031256 2.933794 5.013383 5.353761 5.401836 57.407795 57.407722 57.405175 57.408094 57.407644 57.406210 57.404206 57.407329 57.400069 57.392842 57.378124 57.387435 57.396017 57.397316 57.382450 57.382396 105.850097 105.842175 105.840260</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.396784163743D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4813.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T13:32:02.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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">19  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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13233 0.85934 0.94333 0.91395 0.99886 1.30871 1.12226 0.22227 0.46581 0.31423 1.13233 0.85935 0.94587 0.89366 1.00130 1.24074 1.19823 0.18551 0.46918 0.36093 1.13253 0.85916 0.97669 0.85811 1.30736 1.01124 1.06017 0.42233 0.37923 0.22532 1.17437 0.81409 0.74215 0.68386 0.85919 0.96597 0.77725 0.08932 0.19998 0.10828 1.17438 0.81394 0.75522 0.41285 0.88835 0.79449 0.90503 -0.15419 0.14667 -0.16503 1.17445 0.81404 0.77596 0.30203 0.76151 0.81699 0.95689 -0.04805 0.19113 -0.10665 1.17443 0.81405 0.77031 0.32080 0.72304 0.85320 0.95987 -0.06034 0.20396 -0.10276 1.17434 0.81412 0.74949 0.54795 0.91956 0.78742 0.92166 0.05747 0.24446 0.13733 1.17431 0.81411 0.74523 0.54448 0.91676 0.80319 0.91831 0.01022 0.28117 0.12000 1.17439 0.81402 0.75208 0.56358 0.92991 0.77630 0.90515 0.08376 0.23115 0.15255 1.17439 0.81407 0.75073 0.55226 0.91771 0.79031 0.90518 0.07879 0.23958 0.20002 1.17436 0.81409 0.75154 0.55140 0.92360 0.77417 0.92468 0.07259 0.24146 0.15087 1.17435 0.81403 0.74893 0.56438 0.91920 0.76928 0.93655 0.02755 0.24013 0.13261 1.17442 0.81414 0.75601 0.51881 0.91471 0.77667 0.91070 -0.01816 0.22349 0.14803 1.17442 0.81415 0.75580 0.51779 0.92030 0.78022 0.90211 0.05348 0.22459 0.08028 1.17424 0.81421 0.72619 0.64288 0.84077 0.93642 0.90807 0.08144 0.20827 0.15226 1.17442 0.81417 0.75592 0.52884 0.93661 0.77673 0.88795 0.14145 0.20487 0.01843 1.17470 0.81396 0.80963 0.26383 0.87598 0.71628 0.82393 0.04904 0.16576 0.05878 1.17423 0.81441 0.72487 0.68273 0.88226 0.93372 0.89406 0.16794 0.23289 0.15018 0.51061 0.26593 0.51355 0.26364 0.51149 0.23370 0.51626 0.23239 0.51309 0.22711 0.51614 0.25473 0.51174 0.23111 0.50618 0.19298 0.51595 0.25720 0.51606 0.25663 0.50610 0.24812 0.50637 0.24772 0.51581 0.25496 0.50911 0.26206 0.51055 0.27339 0.50894 0.26041</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.281090 -0.287091 -0.232129 -0.414454 0.428281 0.361711 0.343434 -0.353799 -0.327789 -0.382905 -0.423025 -0.378779 -0.327014 -0.218803 -0.223148 -0.484761 -0.239403 0.248109 -0.657301 0.223460 0.222807 0.254808 0.251359 0.259806 0.229126 0.257147 0.300843 0.226846 0.227304 0.245772 0.245915 0.229224 0.228832 0.216060 0.230647</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.22373535e-01 -2.98357339e-02 -1.65430095e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3110 -0.0758 -0.4205</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5285</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.4844 -115.2585 -106.0149</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6291 10.9497 3.2765</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4349 -11.3392 -2.0956 -0.6291 10.9497 3.2765</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.5071 21.8061 -22.2485 -10.6202 14.2616 -43.7397 41.7558 12.2810 -0.4451 12.6807</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11179.6559 -210.4560 -766.6759 -114.2597 274.9078 -186.7235 -6.7853 128.9217 5.7444 -2277.3131 -2297.5318 -171.3849 122.2619 27.7518 -70.2858</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">-843.8755126</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.754E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.823E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.988487,-8.4304249,-1.5580622,-0.4677333,8.1408198,2.436006</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1223735 -0.0298357 -0.1654301</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.58090094"
                        y3="0.14320248"
                        z3="-0.51216137">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005009 -0.000007109 0.000018249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002750 0.000000712 0.000008282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001367 -0.000003187 -0.000001043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016205 0.000002699 -0.000017865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006243 -0.000006849 -0.000008714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001092 0.000003362 -0.000002158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001813 0.000002046 -0.000004527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002325 0.000005896 0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000148 -0.000003273 0.000001653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003703 0.000010377 -0.000003268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000934 -0.000008347 0.000005812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000261 0.000004961 0.000000135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001986 -0.000003442 -0.000000415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004201 0.000004606 0.000001465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002828 -0.000002297 0.000002839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013436 -0.000003357 0.000021233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000721 -0.000000822 -0.000003655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005197 -0.000001225 -0.000004662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017602 -0.000001243 -0.000015738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004812 -0.000002392 0.000003896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000506 -0.000000072 0.000000551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000301 0.000008093 0.000001718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001070 -0.000003940 -0.000001086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000506 0.000004722 -0.000000494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000640 -0.000006532 0.000003665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000702 0.000008095 0.000001640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001790 -0.000004001 -0.000000464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000509 0.000006125 -0.000002852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000102 -0.000005005 0.000002683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001765 0.000005688 -0.000009878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000249 0.000002807 -0.000001087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000011 0.000001647 -0.000000104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002454 -0.000005227 0.000006049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001132 -0.000000811 0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001114 -0.000002704 -0.000002060</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.05229367"
                        y3="-0.09373974"
                        z3="-0.64589772"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.72682996"
                        y3="-0.44595648"
                        z3="1.58417909"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.35615655"
                        y3="-0.0363471"
                        z3="0.72687468"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.83288557"
                        y3="0.01473972"
                        z3="0.38691776"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.18231113"
                        y3="0.06153614"
                        z3="-0.41809169"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.63299409"
                        y3="-0.05948787"
                        z3="-0.45920178"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51597909"
                        y3="0.21439759"
                        z3="-1.6432082"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.53801067"
                        y3="-0.15023566"
                        z3="0.78191811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.31438039"
                        y3="-0.45305783"
                        z3="-0.86028582"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.75470761"
                        y3="0.49447951"
                        z3="1.3496913"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.91793111"
                        y3="0.15372554"
                        z3="-1.66219277"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.95185767"
                        y3="-0.21275294"
                        z3="0.76790827"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.69988879"
                        y3="-0.44531518"
                        z3="-1.13568383"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.14138549"
                        y3="0.49362425"
                        z3="1.07770743"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.39382978"
                        y3="-0.25855663"
                        z3="-0.23814156"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.61840262"
                        y3="0.02288682"
                        z3="-0.16719998"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.00297381"
                        y3="-0.28346499"
                        z3="0.37720671"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.50975467"
                        y3="-0.40414613"
                        z3="0.81108527"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0908099"
                        y3="-1.01932987"
                        z3="1.17369085"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.0939496"
                        y3="0.75748848"
                        z3="1.45598846"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.05637889"
                        y3="0.38064307"
                        z3="-2.56033039"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.02356438"
                        y3="-0.26617858"
                        z3="1.7399595"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.59815351"
                        y3="-0.80220621"
                        z3="-1.61022006"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.39104528"
                        y3="0.87335293"
                        z3="2.3133888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.47464161"
                        y3="0.26977455"
                        z3="-2.59662542"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.50557255"
                        y3="-0.37559764"
                        z3="1.6926835"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.06307929"
                        y3="-0.80420231"
                        z3="-2.10536156"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.84482397"
                        y3="0.86716991"
                        z3="1.83022331"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.44371272"
                        y3="-1.06866415"
                        z3="-0.99130208"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.49647303"
                        y3="0.68398617"
                        z3="-0.80885569"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.69282128"
                        y3="0.02660333"
                        z3="-0.38225174"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.47194117"
                        y3="0.41727563"
                        z3="1.5467839"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.49873844"
                        y3="-0.38945164"
                        z3="0.32042411"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.40878738"
                        y3="-1.35089418"
                        z3="1.3683786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16O3/c1-2-16(17)19-15-10-8-14(9-11-15)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,14,15,10,11,8,9,12,13,4,5,6,7,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6;s6;s5;s5;s7s8;s7s9;s10;s11;;s14s15;s2s3s16;s16;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s19;s19;s19;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241240</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H16O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.5809"
                        y3="0.1432"
                        z3="-0.51216"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.05229"
                        y3="-0.09374"
                        z3="-0.6459"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.72683"
                        y3="-0.44596"
                        z3="1.58418"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.35616"
                        y3="-0.03635"
                        z3="0.72688"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.83289"
                        y3="0.01474"
                        z3="0.38692"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.18231"
                        y3="0.06154"
                        z3="-0.41809"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.63299"
                        y3="-0.05949"
                        z3="-0.4592"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51598"
                        y3="0.2144"
                        z3="-1.64321"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.53801"
                        y3="-0.15024"
                        z3="0.78192"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.31438"
                        y3="-0.45306"
                        z3="-0.86029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.75471"
                        y3="0.49448"
                        z3="1.34969"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.91793"
                        y3="0.15373"
                        z3="-1.66219"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.95186"
                        y3="-0.21275"
                        z3="0.76791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.69989"
                        y3="-0.44532"
                        z3="-1.13568"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.14138"
                        y3="0.49362"
                        z3="1.07771"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.39383"
                        y3="-0.25856"
                        z3="-0.23814"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.6184"
                        y3="0.02289"
                        z3="-0.1672"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.00297"
                        y3="-0.28347"
                        z3="0.37721"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.50976"
                        y3="-0.40415"
                        z3="0.81109"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.09081"
                        y3="-1.01933"
                        z3="1.17369"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.09395"
                        y3="0.75749"
                        z3="1.45599"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.05638"
                        y3="0.38064"
                        z3="-2.56033"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.02356"
                        y3="-0.26618"
                        z3="1.73996"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.59815"
                        y3="-0.80221"
                        z3="-1.61022"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.39105"
                        y3="0.87335"
                        z3="2.31339"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.47464"
                        y3="0.26978"
                        z3="-2.59663"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.50557"
                        y3="-0.3756"
                        z3="1.69268"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.06308"
                        y3="-0.8042"
                        z3="-2.10536"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.84482"
                        y3="0.86717"
                        z3="1.83022"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.44371"
                        y3="-1.06866"
                        z3="-0.9913"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.49647"
                        y3="0.68399"
                        z3="-0.80886"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.69282"
                        y3="0.0266"
                        z3="-0.38225"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.47194"
                        y3="0.41728"
                        z3="1.54678"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.49874"
                        y3="-0.38945"
                        z3="0.32042"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.40879"
                        y3="-1.35089"
                        z3="1.36838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C16H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H16O3/c1-2-16(17)19-15-10-8-14(9-11-15)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,14,15,10,11,8,9,12,13,4,5,6,7,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6;s6;s5;s5;s7s8;s7s9;s10;s11;;s14s15;s2s3s16;s16;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s19;s19;s19;/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-963.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=000241240-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000241240</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000031 0.000011 0.044266 0.011304</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">-9.008311e-07</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">1242.1581100907</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.580901"
                                 y3="0.143202"
                                 z3="-0.512161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.052294"
                                 y3="-0.09374"
                                 z3="-0.645898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.72683"
                                 y3="-0.445956"
                                 z3="1.584179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.356157"
                                 y3="-0.036347"
                                 z3="0.726875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.832886"
                                 y3="0.01474"
                                 z3="0.386918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.182311"
                                 y3="0.061536"
                                 z3="-0.418092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.632994"
                                 y3="-0.059488"
                                 z3="-0.459202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.515979"
                                 y3="0.214398"
                                 z3="-1.643208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.538011"
                                 y3="-0.150236"
                                 z3="0.781918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.31438"
                                 y3="-0.453058"
                                 z3="-0.860286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.754708"
                                 y3="0.49448"
                                 z3="1.349691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.917931"
                                 y3="0.153726"
                                 z3="-1.662193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.951858"
                                 y3="-0.212753"
                                 z3="0.767908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.699889"
                                 y3="-0.445315"
                                 z3="-1.135684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.141385"
                                 y3="0.493624"
                                 z3="1.077707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.39383"
                                 y3="-0.258557"
                                 z3="-0.238142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.618403"
                                 y3="0.022887"
                                 z3="-0.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.002974"
                                 y3="-0.283465"
                                 z3="0.377207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.509755"
                                 y3="-0.404146"
                                 z3="0.811085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.09081"
                                 y3="-1.01933"
                                 z3="1.173691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.09395"
                                 y3="0.757488"
                                 z3="1.455988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.056379"
                                 y3="0.380643"
                                 z3="-2.56033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.023564"
                                 y3="-0.266179"
                                 z3="1.739959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.598154"
                                 y3="-0.802206"
                                 z3="-1.61022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.391045"
                                 y3="0.873353"
                                 z3="2.313389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.474642"
                                 y3="0.269775"
                                 z3="-2.596625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.505573"
                                 y3="-0.375598"
                                 z3="1.692684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.063079"
                                 y3="-0.804202"
                                 z3="-2.105362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.844824"
                                 y3="0.86717"
                                 z3="1.830223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.443713"
                                 y3="-1.068664"
                                 z3="-0.991302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.496473"
                                 y3="0.683986"
                                 z3="-0.808856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.692821"
                                 y3="0.026603"
                                 z3="-0.382252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.471941"
                                 y3="0.417276"
                                 z3="1.546784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.498738"
                                 y3="-0.389452"
                                 z3="0.320424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.408787"
                                 y3="-1.350894"
                                 z3="1.368379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O3/c1-2-16(17)19-15-10-8-14(9-11-15)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,14,15,10,11,8,9,12,13,4,5,6,7,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6;s6;s5;s5;s7s8;s7s9;s10;s11;;s14s15;s2s3s16;s16;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.639762 0.000000 6.673022 2.356332 0.000000 1.472573 6.554086 7.146429 0.000000 2.428226 7.953272 8.655311 1.516215 0.000000 1.404127 4.243570 5.326003 2.458889 3.738573 0.000000 4.219099 1.431936 2.951087 5.128249 6.521429 2.818205 0.000000 2.383536 3.687153 5.346341 3.732202 4.803530 1.418409 2.441032 0.000000 2.500107 3.793684 4.275193 2.896931 4.391809 1.415534 2.436713 2.452484 0.000000 2.819330 8.377130 9.365839 2.554871 1.416400 4.187402 6.970062 4.938708 5.131689 0.000000 3.696341 9.049401 9.530948 2.534309 1.416629 4.921312 7.626081 6.067622 5.361987 2.444528 0.000000 3.683003 2.376889 4.334566 4.900163 6.106560 2.442806 1.415614 1.403393 2.823163 6.312919 7.328825 0.000000 3.774343 2.534727 2.901922 4.311820 5.801738 2.456931 1.411820 2.838606 1.415298 6.478773 6.768802 2.457814 0.000000 4.207279 9.770802 10.775626 3.849276 2.452686 5.587084 8.369195 6.271349 6.532661 1.412636 2.820225 7.659455 7.888408 0.000000 4.842364 10.355042 10.920505 3.838216 2.456764 6.159113 8.925119 7.197350 6.716873 2.826654 1.413099 8.519105 8.129916 2.444509 0.000000 7.989545 2.382482 2.476865 8.805845 10.249444 6.586385 3.772583 6.061933 5.944987 10.728031 11.286194 4.715037 4.554706 12.128417 12.626514 0.000000 5.050733 10.682066 11.489189 4.355413 2.840109 6.441096 9.256371 7.287982 7.221154 2.452634 2.448820 8.667244 8.624345 1.414511 1.413836 13.015470 0.000000 6.657359 1.409444 1.248775 7.371577 8.840896 5.257253 2.523203 4.946015 4.485246 9.400704 9.836833 3.723947 3.076842 10.810472 11.193360 1.521103 11.638154 0.000000 9.202749 3.764729 2.888615 9.873124 11.358296 7.803564 5.051259 7.437678 6.976427 11.941777 12.309130 6.139774 5.561359 13.352389 13.683227 1.538623 14.168424 2.546913 0.000000 2.110352 6.473434 6.854011 1.111894 2.173279 2.710058 5.089397 4.031421 2.796339 3.066266 3.069031 5.048594 4.142269 4.322980 4.324974 8.634881 4.835629 7.176187 9.627086 0.000000 2.124659 6.551246 6.927319 1.109294 2.172207 2.766024 5.165211 4.087994 2.864533 3.429410 2.675837 5.116910 4.217035 4.600684 4.073629 8.714633 4.862618 7.253529 9.695176 1.799106 0.000000 2.564282 4.557552 6.382735 4.033432 4.804390 2.169533 3.441102 1.093775 3.435950 4.660019 6.113552 2.180835 3.932213 5.878863 7.090513 6.885225 6.993942 5.887887 8.320380 4.476801 4.519349 0.000000 2.795343 4.685372 4.709278 2.596581 4.096565 2.192479 3.418794 3.452426 1.093591 5.061023 4.854152 3.916578 2.160105 6.407755 6.246797 6.670325 6.916396 5.162549 7.544859 2.314838 2.369050 4.349397 0.000000 2.483715 7.743461 8.923926 2.755197 2.170498 3.719570 6.379943 4.238002 4.822370 1.094205 3.432213 5.598545 6.066760 2.183998 3.920733 10.100391 3.447461 8.842984 11.375711 3.173230 3.754585 3.853052 4.962647 0.000000 4.051390 8.999034 9.241643 2.735937 2.181753 5.082664 7.608849 6.337805 5.262008 3.440561 1.097501 7.491748 6.618199 3.917660 2.175958 11.140245 3.440601 9.660985 12.063083 3.189395 2.454630 6.541042 4.595229 4.339456 0.000000 4.561627 2.535047 4.802473 5.871625 6.982226 3.442204 2.168425 2.179090 3.916823 7.044727 8.239381 1.093873 3.438927 8.334786 9.369458 4.604521 9.415228 3.942361 6.117109 6.059738 6.126465 2.533708 5.010089 6.245077 8.462281 0.000000 4.672233 2.817935 2.225018 4.968329 6.483321 3.445458 2.178709 3.928709 2.179813 7.282542 7.320270 3.446840 1.090105 8.679524 8.712269 4.342848 9.320134 2.824178 5.081326 4.670169 4.742944 5.022313 2.484869 6.953176 7.036227 4.337699 0.000000 4.850338 10.244782 11.408908 4.727837 3.443238 6.178982 8.881786 6.673465 7.234532 2.175193 3.916095 8.050500 8.534911 1.095893 3.438374 12.607887 2.179205 11.353054 13.888396 5.155326 5.556624 6.139324 7.219639 2.514165 5.013507 8.619017 9.382465 0.000000 5.806873 11.216136 11.648520 4.709761 3.446961 7.077644 9.794345 8.165308 7.525976 3.922370 2.176785 9.460013 8.926162 3.439491 1.095739 13.446463 2.180316 11.991895 14.446758 5.156604 4.766853 8.099176 6.961852 5.016406 2.500904 10.334714 9.433627 4.346658 0.000000 8.129737 2.605507 3.157302 9.025271 10.425054 6.746119 3.977832 6.099939 6.234191 10.776488 11.546787 4.735719 4.899405 12.160447 12.849367 1.107254 13.133526 2.136606 2.196959 8.804982 9.067290 6.842042 7.022968 10.064450 11.492797 4.485756 4.815918 12.559097 13.722014 0.000000 8.100892 2.570102 3.183555 9.013679 10.419857 6.719099 3.949871 6.056646 6.223324 10.870605 11.457937 4.687473 4.893245 12.252893 12.779312 1.106633 13.147195 2.138515 2.198859 8.976258 8.884272 6.789665 7.021241 10.234864 11.327944 4.420725 4.827805 12.713693 13.601048 1.762910 0.000000 6.114412 11.748690 12.583239 5.451065 3.935843 7.510677 10.326461 8.307206 8.314635 3.445643 3.442534 9.696441 9.715966 2.182234 2.180950 14.090274 1.095735 12.722269 15.255422 5.907407 5.938070 7.948875 8.008252 4.354438 4.345709 10.408645 10.415103 2.513047 2.514100 14.191975 14.210919 0.000000 9.288074 4.094262 2.877882 9.872666 11.371299 7.910427 5.259914 7.655235 6.999034 12.061046 12.228481 6.419815 5.610250 13.469848 13.621619 2.192039 14.199686 2.820416 1.103366 9.677254 9.572370 8.575857 7.482162 11.575872 11.896475 6.493273 5.031376 14.072205 14.326636 3.115630 2.563535 15.291953 0.000000 10.127983 4.559834 3.978387 10.868240 12.338425 8.724071 5.926521 8.242871 7.977680 12.867561 13.322708 6.894406 6.564534 14.273205 14.686269 2.181689 15.130623 3.497831 1.104107 10.642525 10.714944 9.059902 8.594117 12.256939 13.103934 6.725585 6.148277 14.768310 15.468791 2.530826 2.537047 16.212139 1.791391 0.000000 9.305012 4.111422 2.838728 9.873889 11.366769 7.925352 5.274086 7.683137 6.999506 11.966858 12.302697 6.449632 5.606604 13.376389 13.678227 2.191859 14.177706 2.812430 1.103224 9.507375 9.734216 8.611717 7.473700 11.416035 12.044765 6.534035 5.009779 13.923251 14.432551 2.564979 3.116634 15.265018 1.778269 1.791807 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H16O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.752427"
                                 y3="0.510304"
                                 z3="-0.178294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.882628"
                                 y3="0.731728"
                                 z3="-0.114733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.601297"
                                 y3="-1.478527"
                                 z3="0.273322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.5030"
                                 y3="-0.734802"
                                 z3="0.055848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.98561"
                                 y3="-0.417712"
                                 z3="0.040711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.350754"
                                 y3="0.438649"
                                 z3="-0.136471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.465951"
                                 y3="0.523661"
                                 z3="-0.101448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.323902"
                                 y3="1.669413"
                                 z3="-0.341274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.393779"
                                 y3="-0.744942"
                                 z3="0.083797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.471941"
                                 y3="0.834018"
                                 z3="0.491093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.906506"
                                 y3="-1.405781"
                                 z3="-0.386499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.726586"
                                 y3="1.710271"
                                 z3="-0.323391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.808482"
                                 y3="-0.708837"
                                 z3="0.10329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.861107"
                                 y3="1.089016"
                                 z3="0.518152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.296531"
                                 y3="-1.153991"
                                 z3="-0.350727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.233981"
                                 y3="0.362331"
                                 z3="-0.010309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.778266"
                                 y3="0.095583"
                                 z3="0.102515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.854034"
                                 y3="-0.272265"
                                 z3="0.072083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.369624"
                                 y3="-0.666515"
                                 z3="0.128085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.201725"
                                 y3="-1.152258"
                                 z3="1.04138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.253443"
                                 y3="-1.480244"
                                 z3="-0.726821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.267077"
                                 y3="2.573557"
                                 z3="-0.51335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.102311"
                                 y3="-1.707034"
                                 z3="0.239407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.757166"
                                 y3="1.602998"
                                 z3="0.799398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.539619"
                                 y3="-2.373546"
                                 z3="-0.751649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.265274"
                                 y3="2.649374"
                                 z3="-0.479784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.380844"
                                 y3="-1.62099"
                                 z3="0.272725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.228207"
                                 y3="2.062251"
                                 z3="0.863165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.999213"
                                 y3="-1.925995"
                                 z3="-0.683731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.296457"
                                 y3="1.136751"
                                 z3="0.778603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.299804"
                                 y3="0.910006"
                                 z3="-0.969661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.855475"
                                 y3="0.294874"
                                 z3="0.125747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.318607"
                                 y3="-1.423598"
                                 z3="-0.672939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.35013"
                                 y3="-0.162113"
                                 z3="0.071171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.305396"
                                 y3="-1.200643"
                                 z3="1.091249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O3/c1-2-16(17)19-15-10-8-14(9-11-15)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,14,15,10,11,8,9,12,13,4,5,6,7,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6;s6;s5;s5;s7s8;s7s9;s10;s11;;s14s15;s2s3s16;s16;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7980934 0.1030623 0.0983425</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 8457 LenP2D= 26990.</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= 222 RedAO= T EigKep= 6.09D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-843.539287300114</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.512022888784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027264411330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.720724643595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208701754811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.719955901624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000768741971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.842238291448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122282389824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.874023270394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031784978946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875013813440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000990543046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875465431698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000451618258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875482544449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017112750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875483957453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001413005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875526631769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042674315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875526671914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875526746625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875526793002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875526809055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875526809568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875526809596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.875526809603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-843.875526810</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.396783308525e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.451403580356e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.525691612603e+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=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   939524096 MDV=   632986712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986712 LenY=   632936987</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523520 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=311923058.</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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.95D+02 1.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.40D+02 2.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.35D-01 6.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.38D-04 1.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 3.55D-08 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.72D-12 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 9.04D-16 3.31D-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 510 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 188.48 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">302.366 -2.638 171.432 3.676 5.230 91.639</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">453.730 -10.591 375.818 9.557 10.062 148.171</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">PT2065.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T13:40:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.81779 -18.79616 -18.76806 -10.03683 -9.97015 -9.96897 -9.96431 -9.92162 -9.91878 -9.91499 -9.91385 -9.91215 -9.91147 -9.91086 -9.91014 -9.90875 -9.90843 -9.90545 -9.89099 -1.01585 -0.97305 -0.94557 -0.78739 -0.77893 -0.72394 -0.71035 -0.68875 -0.67890 -0.67524 -0.63153 -0.60538 -0.57147 -0.55663 -0.54682 -0.52638 -0.51171 -0.48129 -0.46743 -0.45269 -0.43802 -0.43307 -0.42976 -0.41222 -0.40860 -0.39715 -0.39459 -0.38463 -0.38137 -0.37743 -0.37415 -0.36894 -0.34643 -0.34552 -0.33321 -0.32688 -0.32430 -0.31294 -0.30865 -0.30581 -0.30550 -0.30247 -0.28665 -0.26389 -0.23498 -0.23152 -0.22858 -0.22344 -0.19172</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.05892 -0.04633 -0.04101 -0.04075 -0.01698 0.04936 0.05782 0.08585 0.08875 0.09284 0.09684 0.10129 0.10743 0.11986 0.12991 0.13894 0.14238 0.14751 0.15136 0.15706 0.16003 0.16314 0.16370 0.16718 0.17166 0.18023 0.18395 0.19018 0.19098 0.20810 0.20958 0.21969 0.23369 0.23974 0.24592 0.25030 0.25760 0.26748 0.27224 0.27525 0.28147 0.28613 0.29629 0.29757 0.30149 0.32069 0.32168 0.33421 0.33615 0.34001 0.34223 0.34954 0.35437 0.35961 0.36652 0.37105 0.37309 0.37502 0.38185 0.38570 0.38774 0.39879 0.40212 0.40401 0.41167 0.42264 0.42520 0.43010 0.43337 0.44037 0.45162 0.45637 0.46424 0.47248 0.48551 0.49077 0.49660 0.51357 0.51659 0.56857 0.57473 0.60407 0.61178 0.61624 0.62283 0.63072 0.63993 0.65499 0.65751 0.69548 0.70393 0.71297 0.73045 0.74145 0.79186 0.80786 0.82162 0.85863 0.88059 0.88880 0.89267 0.89704 0.90943 0.91302 0.91772 0.93176 0.95010 0.96292 0.97589 1.00761 1.02982 1.03986 1.04344 1.06417 1.07056 1.07624 1.08728 1.09636 1.12687 1.14713 1.16171 1.17874 1.19318 1.24018 1.24691 1.27763 1.30820 1.31317 1.34261 1.42478 1.46887 1.47865 1.65858 1.70379 1.83066 22.27090 22.33131 22.38448 22.51703 22.52209 22.55224 22.56655 22.56828 22.59980 22.61655 22.64283 22.65678 22.67604 22.70972 22.77081 22.77651 41.50522 41.52995 41.57190</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.281110 -0.287060 -0.232090 -0.414376 0.428264 0.361728 0.343300 -0.353802 -0.327789 -0.382894 -0.423037 -0.378787 -0.326900 -0.218802 -0.223138 -0.484741 -0.239411 0.248032 -0.657298 0.223437 0.222790 0.254809 0.251364 0.259800 0.229135 0.257147 0.300838 0.226849 0.227296 0.245768 0.245912 0.229230 0.228830 0.216060 0.230645</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O C C C C C C C C C C C C C C C C</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
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                            dictRef="cc:polarizability"
                            size="6">3.02366116e+02 -2.63798203e+00 1.71431689e+02 3.67638072e+00 5.23026508e+00 9.16390476e+01</array>
                  </module>
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                               dictRef="g:1716.lowfreq"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        y3="-0.09374"
                        z3="-0.645898"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.72683"
                        y3="-0.445956"
                        z3="1.584179"/>
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                        id="a4"
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                        y3="-0.036347"
                        z3="0.726875"/>
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                        id="a5"
                        x3="3.832886"
                        y3="0.01474"
                        z3="0.386918"/>
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                        x3="0.182311"
                        y3="0.061536"
                        z3="-0.418092"/>
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                        z3="-1.643208"/>
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                        y3="-0.453058"
                        z3="-0.860286"/>
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                        x3="4.754708"
                        y3="0.49448"
                        z3="1.349691"/>
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                        id="a12"
                        x3="-1.917931"
                        y3="0.153726"
                        z3="-1.662193"/>
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                        id="a13"
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                        y3="-0.212753"
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                        z3="-1.135684"/>
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                        y3="-0.258557"
                        z3="-0.238142"/>
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                        x3="6.618403"
                        y3="0.022887"
                        z3="-0.1672"/>
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                        x3="-5.002974"
                        y3="-0.283465"
                        z3="0.377207"/>
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                        id="a19"
                        x3="-7.509755"
                        y3="-0.404146"
                        z3="0.811085"/>
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                        id="a20"
                        x3="2.09081"
                        y3="-1.01933"
                        z3="1.173691"/>
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                        id="a21"
                        x3="2.09395"
                        y3="0.757488"
                        z3="1.455988"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.056379"
                        y3="0.380643"
                        z3="-2.56033"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.023564"
                        y3="-0.266179"
                        z3="1.739959"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.598154"
                        y3="-0.802206"
                        z3="-1.61022"/>
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                        id="a25"
                        x3="4.391045"
                        y3="0.873353"
                        z3="2.313389"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.474642"
                        y3="0.269775"
                        z3="-2.596625"/>
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                        id="a27"
                        x3="-2.505573"
                        y3="-0.375598"
                        z3="1.692684"/>
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                        id="a28"
                        x3="6.063079"
                        y3="-0.804202"
                        z3="-2.105362"/>
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                        id="a29"
                        x3="6.844824"
                        y3="0.86717"
                        z3="1.830223"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.443713"
                        y3="-1.068664"
                        z3="-0.991302"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.496473"
                        y3="0.683986"
                        z3="-0.808856"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.692821"
                        y3="0.026603"
                        z3="-0.382252"/>
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                        id="a33"
                        x3="-7.471941"
                        y3="0.417276"
                        z3="1.546784"/>
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                        id="a34"
                        x3="-8.498738"
                        y3="-0.389452"
                        z3="0.320424"/>
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                        id="a35"
                        x3="-7.408787"
                        y3="-1.350894"
                        z3="1.368379"/>
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16O3/c1-2-16(17)19-15-10-8-14(9-11-15)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,17,14,15,10,11,8,9,12,13,4,5,6,7,18,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:35OOO1CC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6;s6;s5;s5;s7s8;s7s9;s10;s11;;s14s15;s2s3s16;s16;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
