<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216328</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.51792"
                        y3="1.49023"
                        z3="0.04175"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.78117"
                        y3="0.52421"
                        z3="1.67982"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.38108"
                        y3="-2.35101"
                        z3="-0.16719"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.17495"
                        y3="-2.59935"
                        z3="-0.30106"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.98705"
                        y3="-2.01217"
                        z3="-0.16358"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.63409"
                        y3="2.35724"
                        z3="-0.09597"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.71575"
                        y3="0.6768"
                        z3="0.27467"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.65299"
                        y3="-0.73533"
                        z3="-0.29013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.14033"
                        y3="-0.51043"
                        z3="-0.09295"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28119"
                        y3="0.90466"
                        z3="0.01383"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.28956"
                        y3="-1.37498"
                        z3="-0.21585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.32715"
                        y3="-0.1935"
                        z3="-0.02177"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.17403"
                        y3="-1.03348"
                        z3="-0.09478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.11929"
                        y3="1.23316"
                        z3="0.01497"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.20382"
                        y3="1.75973"
                        z3="0.0596"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.82643"
                        y3="1.5606"
                        z3="-0.26062"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.67975"
                        y3="-0.66873"
                        z3="-0.0514"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.23378"
                        y3="2.10812"
                        z3="0.00095"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.76505"
                        y3="0.18526"
                        z3="-0.07864"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.51409"
                        y3="1.57859"
                        z3="-0.06247"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.78795"
                        y3="-2.81206"
                        z3="1.03219"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.38437"
                        y3="-1.3776"
                        z3="0.2625"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.99888"
                        y3="-0.76022"
                        z3="-1.34754"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.35563"
                        y3="2.83381"
                        z3="0.1224"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.80783"
                        y3="1.21397"
                        z3="0.0899"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.84088"
                        y3="1.58613"
                        z3="-1.35818"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.70446"
                        y3="2.60388"
                        z3="0.0677"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.06359"
                        y3="3.17863"
                        z3="0.02893"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.62507"
                        y3="1.37345"
                        z3="2.1499"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.78508"
                        y3="-0.19154"
                        z3="-0.12047"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.5188"
                        y3="-2.9070"
                        z3="-0.25848"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.42335"
                        y3="3.32757"
                        z3="-0.07924"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.76789"
                        y3="-2.71304"
                        z3="1.41607"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.96539"
                        y3="-3.82642"
                        z3="0.65311"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.53535"
                        y3="-2.52178"
                        z3="1.77592"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C15H14O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.15689999999984</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/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,18,15,19,8,14,20,11,17,10,12,9,13,7,6,4,3,2,5,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOOO1OOCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;s1s9;s4s8s9;;s3s9s12;s12;s10s14;s7;s5s12;s14;s17;s6s18s19;s5;s8;s8;s15;s16;s16;s16;s18;s2;s19;s3;s6;s21;s21;s21;/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-24913.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=000216328.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216328</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 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 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 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 0 0 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 9 10 12 12 12 14 14 15 16 16 16 17 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 10 7 29 13 31 11 17 21 20 32 8 16 11 22 23 10 11 13 15 13 14 17 15 18 24 25 26 27 19 20 28 20 30 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4665 1.3686 1.4149 0.9831 1.3357 1.0617 1.2327 1.3827 1.4524 1.3645 0.9931 1.5222 1.517 1.5079 1.1193 1.1128 1.4261 1.4434 1.4146 1.3762 1.4285 1.4422 1.434 1.4247 1.417 1.0866 1.0983 1.0979 1.1005 1.3813 1.3869 1.0843 1.4158 1.0882 1.0944 1.0973 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">7 7 13 17 20 1 1 1 2 2 8 7 7 7 11 11 22 10 10 11 1 1 9 4 4 8 13 13 14 3 3 9 12 12 15 10 10 14 7 7 7 25 25 26 5 5 12 14 14 20 17 17 20 6 6 18 5 5 5 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 5 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">10 29 31 21 32 2 8 16 8 16 16 11 22 23 22 23 23 11 13 13 9 15 15 8 9 9 14 17 17 9 12 12 15 18 18 14 24 24 25 26 27 26 27 27 12 19 19 20 28 28 20 30 30 18 19 19 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">120.2639 111.9835 112.9441 115.9663 112.5184 104.792 114.9581 102.6397 105.6847 112.2967 116.0871 114.3645 108.7951 111.1308 108.851 108.5649 104.6678 121.4734 117.3075 121.2119 121.0193 116.1605 122.7995 120.1339 121.79 118.038 117.8166 124.4369 117.6661 120.5863 117.2367 122.177 120.0166 119.8162 120.1667 119.7576 120.4464 119.7945 110.9624 112.0812 111.4621 108.3382 107.64 106.12 122.2298 115.1181 122.4558 119.39 119.0725 121.5339 117.965 121.5456 120.4871 122.7488 114.5702 122.6753 111.5154 101.6839 108.6654 110.8263 111.9899 111.7023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 10 10 7 7 29 29 29 31 31 21 21 17 17 17 32 32 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 8 8 8 7 7 22 22 23 23 11 11 13 13 10 10 13 13 10 10 11 11 1 1 9 9 14 14 17 17 13 13 17 17 13 13 14 14 12 12 18 18 12 12 15 15 5 5 12 12 14 14 28 28 17 17 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">7 7 7 10 10 7 7 7 13 13 17 17 21 21 21 20 20 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">2 8 16 9 15 1 8 16 9 12 12 19 33 34 35 18 19 11 22 23 11 22 23 11 22 23 25 26 27 25 26 27 25 26 27 4 9 4 9 4 9 1 15 1 15 4 8 4 8 3 12 3 12 14 24 14 24 3 9 3 9 15 18 15 18 5 19 5 19 10 24 10 24 20 28 20 28 20 30 20 30 6 19 6 19 6 18 6 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-82.2389 33.3118 160.2855 -14.2135 167.3961 -45.4964 -167.3295 65.1678 -2.2918 177.6533 74.9631 -110.0139 -54.6346 -172.7843 69.2834 0.5839 179.7348 -35.8394 -157.7641 87.509 79.1966 -42.728 -157.4549 -155.6154 82.4599 -32.267 164.3352 -74.3988 44.3808 52.3261 173.5921 -67.6283 -69.4166 51.8494 170.629 -160.7603 21.4449 -38.8662 143.339 74.5197 -103.2751 -1.8847 176.3966 179.0815 -2.6373 179.5904 -2.6534 -1.4134 176.3428 -178.7709 1.2868 2.1926 -177.7498 179.0798 -0.4835 0.7208 -178.8424 -178.1166 1.8277 -1.4612 178.483 -3.7725 175.9668 179.3418 -0.9188 -0.3877 -175.0461 176.2723 1.6139 2.5751 -177.8587 -177.1633 2.4028 -0.6812 -179.9994 179.0577 -0.2604 -175.6668 3.7825 -0.6563 178.7929 -179.1871 1.7304 0.1137 -178.9688 179.781 -1.0675 0.3257 179.4772</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">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= 11935 NPrTT= 61908 LenC2= 10457 LenP2D= 33855.</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= 238 RedAO= T EigKep= 1.97D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 13 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00283 0.00367 0.00825 0.01180 0.01361 0.01649 0.01687 0.01696 0.01722 0.01822 0.01917 0.01974 0.02022 0.02032 0.02079 0.02096 0.02110 0.02118 0.02148 0.02162 0.02203 0.02767 0.04031 0.04392 0.04866 0.05648 0.05735 0.05807 0.06310 0.09348 0.09795 0.10068 0.10712 0.10897 0.11995 0.15419 0.15697 0.15959 0.15998 0.16000 0.16001 0.16003 0.16008 0.16013 0.16087 0.16208 0.16722 0.18172 0.20992 0.22352 0.23383 0.23649 0.23755 0.23922 0.24779 0.24940 0.25015 0.25188 0.25488 0.27462 0.29163 0.30410 0.30768 0.31669 0.31800 0.32446 0.33221 0.33622 0.33883 0.33900 0.33987 0.34385 0.34428 0.35033 0.35069 0.35216 0.35498 0.36597 0.38231 0.38621 0.39657 0.40772 0.41352 0.41601 0.42063 0.43504 0.43725 0.46756 0.48011 0.48285 0.48709 0.48946 0.49724 0.50600 0.51575 0.52932 0.65748 0.80632 0.88638</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.42424673D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00101363 0.00000079</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000068 0.00000049</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.83514 2.66216 2.74364 1.87425 2.57991 2.00475 2.45699 2.65073 2.79101 2.64589 1.87044 2.90258 2.88597 2.86681 2.08275 2.09155 2.72008 2.72861 2.71675 2.61263 2.72079 2.75543 2.74290 2.71933 2.69460 2.06674 2.08435 2.08308 2.08811 2.64373 2.64767 2.07330 2.68283 2.06386 2.08273 2.07920 2.09357 2.03656 1.90428 1.86877 2.04792 1.93890 1.90475 1.93643 1.81697 1.83886 1.96526 2.00210 1.96217 1.91489 1.90759 1.90255 1.89092 1.88399 2.10577 2.08323 2.09389 2.10910 2.06282 2.11056 2.08988 2.12780 2.06443 2.04595 2.18240 2.05333 2.05937 2.10967 2.11402 2.10925 2.09566 2.07825 2.10167 2.08897 2.09249 1.91738 1.93468 1.92304 1.90599 1.89949 1.88258 2.16613 2.00630 2.10859 2.09728 2.07601 2.10976 2.10139 2.08576 2.09604 2.15042 2.02304 2.10967 1.93854 1.83114 1.91745 1.91452 1.93949 1.91979 -1.18733 0.83132 2.99381 -0.39146 2.79025 -1.07277 3.13009 0.93570 -0.02645 3.09783 1.28366 -1.92833 -1.13263 3.08324 1.02033 0.00574 3.13554 -0.86165 -2.98182 1.23874 1.19748 -0.92270 -2.98532 -2.91431 1.24869 -0.81393 3.10657 -1.06855 1.01400 1.04570 -3.12942 -1.04687 -1.05726 1.05080 3.13335 -2.69934 0.49106 -0.57213 2.61827 1.47387 -1.61892 -0.02398 3.07639 -3.13935 -0.03898 -3.13240 -0.04074 -0.01719 3.07447 -3.13611 0.02284 0.03152 -3.09271 3.10721 -0.02361 0.00577 -3.12505 -3.09922 0.02452 -0.01801 3.10572 -0.05798 3.07679 3.13943 -0.00899 0.01346 -3.05381 3.09443 0.02716 0.04394 -3.10845 -3.09089 0.03990 -0.01596 -3.14008 3.11893 -0.00519 -3.09420 0.04899 -0.02047 3.12272 -3.13031 0.02364 -0.00653 -3.13577 -3.13551 -0.00541 0.00447 3.13457</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00004 -0.00007 0.00019 -0.00001 0.00013 -0.00001 -0.00008 0.00008 0.00004 0.00003 0.00002 -0.00002 0.00000 0.00005 0.00003 -0.00010 0.00002 -0.00016 -0.00006 0.00004 -0.00016 0.00008 0.00011 -0.00005 0.00005 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00011 -0.00004 0.00003 -0.00003 -0.00005 0.00001 -0.00003 -0.00003 0.00002 0.00020 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00005 -0.00003 -0.00003 0.00006 0.00004 -0.00002 -0.00001 -0.00006 -0.00003 0.00008 0.00006 -0.00003 -0.00003 0.00005 -0.00011 0.00006 -0.00005 0.00007 -0.00002 -0.00003 -0.00007 0.00010 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00003 0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00007 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00005 0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">-0.00033 0.00004 0.00031 0.00001 -0.00005 0.00034 0.00004 0.00004 0.00005 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00005 -0.00013 -0.00004 -0.00002 -0.00004 0.00005 0.00005 0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00003 -0.00004 0.00000 -0.00002 -0.00026 -0.00007 0.00005 0.00008 0.00011 0.00001 0.00008 0.00019 -0.00018 -0.00009 -0.00001 -0.00011 -0.00014 0.00016 0.00011 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00016 0.00012 0.00003 0.00007 -0.00015 0.00016 -0.00004 0.00002 0.00001 -0.00017 0.00013 0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00004 0.00013 0.00012 -0.00010 -0.00017 -0.00001 0.00004 0.00118 0.00101 0.00117 -0.00103 -0.00083 0.00047 0.00047 0.00066 0.00023 0.00001 0.00012 -0.00019 0.00118 0.00125 0.00119 0.00002 -0.00001 0.00017 0.00020 0.00019 0.00012 0.00015 0.00014 -0.00013 -0.00010 -0.00012 0.00087 0.00083 0.00090 0.00078 0.00074 0.00081 0.00110 0.00107 0.00113 0.00084 -0.00130 0.00067 -0.00147 0.00072 -0.00141 -0.00005 -0.00025 0.00014 -0.00006 -0.00098 0.00121 -0.00117 0.00102 -0.00002 0.00020 0.00018 0.00039 -0.00021 -0.00005 0.00000 0.00015 -0.00005 -0.00028 -0.00006 -0.00029 0.00022 0.00017 0.00023 0.00018 -0.00045 -0.00014 -0.00046 -0.00015 -0.00008 -0.00023 -0.00003 -0.00018 -0.00006 -0.00002 -0.00011 -0.00007 0.00029 0.00018 0.00000 -0.00011 -0.00011 -0.00009 -0.00016 -0.00013 0.00014 0.00012 0.00026 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">0.00038 -0.00020 0.00018 -0.00002 0.00024 -0.00049 -0.00007 0.00011 0.00003 0.00006 0.00003 -0.00008 0.00006 0.00018 0.00009 -0.00023 0.00010 -0.00016 -0.00011 0.00012 -0.00033 0.00014 0.00021 -0.00017 0.00009 -0.00004 -0.00001 -0.00005 -0.00007 -0.00011 -0.00018 -0.00007 0.00001 -0.00005 -0.00007 0.00002 -0.00006 -0.00013 0.00010 0.00056 -0.00005 -0.00015 -0.00005 -0.00008 0.00003 -0.00001 -0.00031 0.00041 -0.00009 -0.00028 0.00041 -0.00010 0.00007 0.00001 -0.00023 -0.00019 0.00041 0.00024 -0.00017 -0.00007 -0.00005 -0.00012 0.00018 -0.00017 0.00021 -0.00003 -0.00007 -0.00028 0.00036 0.00000 -0.00006 0.00005 0.00008 -0.00011 0.00004 -0.00012 0.00000 -0.00005 -0.00010 0.00014 0.00014 0.00012 -0.00013 0.00003 -0.00004 0.00004 0.00000 -0.00010 0.00002 0.00009 -0.00008 -0.00012 0.00020 -0.00012 -0.00008 0.00006 -0.00004 0.00010 0.00008 0.00017 0.00008 0.00054 0.00039 0.00030 0.00077 0.00090 0.00059 -0.00089 -0.00043 -0.00008 0.00025 -0.00133 -0.00117 -0.00125 -0.00002 -0.00006 -0.00013 0.00026 0.00018 -0.00024 0.00015 0.00006 -0.00038 0.00001 -0.00008 -0.00146 -0.00167 -0.00153 -0.00126 -0.00146 -0.00132 -0.00131 -0.00151 -0.00137 -0.00012 -0.00022 -0.00061 -0.00071 -0.00062 -0.00072 -0.00079 -0.00069 -0.00001 0.00008 0.00062 0.00073 -0.00017 -0.00007 0.00020 -0.00026 0.00098 0.00052 0.00026 0.00036 0.00016 0.00026 -0.00028 0.00019 -0.00005 0.00042 0.00005 0.00014 -0.00017 -0.00007 0.00020 -0.00014 0.00043 0.00008 -0.00022 -0.00032 -0.00032 -0.00041 0.00015 0.00004 0.00024 0.00014 -0.00048 -0.00042 -0.00016 -0.00010 -0.00027 -0.00022 -0.00016 -0.00012 0.00028 0.00023 0.00021 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">0.00005 -0.00015 0.00049 -0.00001 0.00018 -0.00014 -0.00002 0.00015 0.00007 0.00008 0.00005 -0.00009 0.00002 0.00017 0.00009 -0.00027 0.00005 -0.00029 -0.00015 0.00010 -0.00037 0.00020 0.00026 -0.00012 0.00011 -0.00006 -0.00001 -0.00005 -0.00009 -0.00010 -0.00021 -0.00009 0.00005 -0.00009 -0.00012 0.00002 -0.00008 -0.00038 0.00003 0.00061 0.00003 -0.00003 -0.00004 0.00000 0.00022 -0.00019 -0.00040 0.00040 -0.00020 -0.00042 0.00056 0.00001 0.00005 0.00001 -0.00021 -0.00019 0.00038 0.00008 -0.00005 -0.00004 0.00003 -0.00027 0.00034 -0.00021 0.00023 -0.00002 -0.00023 -0.00016 0.00039 0.00001 -0.00007 0.00006 0.00004 -0.00011 0.00006 -0.00014 0.00000 -0.00002 -0.00012 0.00011 0.00018 0.00009 -0.00010 0.00001 -0.00005 0.00006 -0.00001 -0.00011 0.00003 0.00008 -0.00013 -0.00010 0.00024 0.00001 0.00003 -0.00005 -0.00022 0.00009 0.00012 0.00135 0.00109 0.00172 -0.00063 -0.00053 0.00124 0.00137 0.00126 -0.00066 -0.00041 0.00004 0.00007 -0.00015 0.00008 -0.00005 0.00000 -0.00006 0.00004 0.00046 0.00036 -0.00012 0.00030 0.00020 -0.00052 -0.00009 -0.00020 -0.00059 -0.00084 -0.00063 -0.00047 -0.00072 -0.00051 -0.00020 -0.00045 -0.00024 0.00071 -0.00152 0.00006 -0.00217 0.00010 -0.00213 -0.00084 -0.00094 0.00013 0.00003 -0.00036 0.00193 -0.00134 0.00095 0.00018 -0.00006 0.00115 0.00091 0.00006 0.00030 0.00016 0.00040 -0.00033 -0.00009 -0.00011 0.00013 0.00026 0.00031 0.00005 0.00010 -0.00025 -0.00028 -0.00004 -0.00007 -0.00030 -0.00055 -0.00035 -0.00060 0.00009 0.00003 0.00014 0.00007 -0.00019 -0.00024 -0.00016 -0.00021 -0.00039 -0.00032 -0.00032 -0.00025 0.00042 0.00035 0.00047 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.83519 2.66200 2.74413 1.87425 2.58010 2.00460 2.45697 2.65088 2.79108 2.64597 1.87049 2.90250 2.88599 2.86698 2.08284 2.09127 2.72013 2.72833 2.71660 2.61273 2.72042 2.75562 2.74316 2.71922 2.69472 2.06668 2.08434 2.08304 2.08802 2.64364 2.64745 2.07320 2.68288 2.06377 2.08261 2.07921 2.09350 2.03618 1.90430 1.86938 2.04795 1.93886 1.90471 1.93644 1.81719 1.83867 1.96486 2.00250 1.96197 1.91448 1.90815 1.90255 1.89098 1.88400 2.10556 2.08304 2.09427 2.10918 2.06277 2.11052 2.08991 2.12753 2.06477 2.04574 2.18264 2.05332 2.05913 2.10951 2.11441 2.10927 2.09559 2.07831 2.10171 2.08886 2.09256 1.91723 1.93468 1.92302 1.90586 1.89960 1.88276 2.16622 2.00620 2.10860 2.09724 2.07608 2.10974 2.10127 2.08580 2.09611 2.15028 2.02293 2.10991 1.93856 1.83118 1.91741 1.91430 1.93959 1.91991 -1.18598 0.83241 2.99552 -0.39210 2.78971 -1.07152 3.13145 0.93696 -0.02710 3.09742 1.28370 -1.92826 -1.13277 3.08333 1.02028 0.00574 3.13547 -0.86160 -2.98136 1.23910 1.19736 -0.92240 -2.98512 -2.91483 1.24860 -0.81413 3.10597 -1.06939 1.01337 1.04523 -3.13014 -1.04738 -1.05747 1.05036 3.13312 -2.69862 0.48955 -0.57207 2.61610 1.47397 -1.62105 -0.02482 3.07545 -3.13922 -0.03895 -3.13276 -0.03880 -0.01853 3.07542 -3.13593 0.02278 0.03267 -3.09180 3.10726 -0.02330 0.00592 -3.12464 -3.09955 0.02443 -0.01813 3.10585 -0.05771 3.07710 3.13948 -0.00889 0.01321 -3.05409 3.09439 0.02710 0.04364 -3.10900 -3.09124 0.03930 -0.01587 -3.14005 3.11906 -0.00512 -3.09439 0.04875 -0.02063 3.12251 -3.13070 0.02332 -0.00685 -3.13602 -3.13509 -0.00506 0.00494 3.13498</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">0.000199 0.000043 0.006102 0.001014</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">-8.168471e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 9 10 12 12 12 14 14 15 16 16 16 17 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 10 7 29 13 31 11 17 21 20 32 8 16 11 22 23 10 11 13 15 13 14 17 15 18 24 25 26 27 19 20 28 20 30 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.5003 1.4088 1.4519 0.9918 1.3652 1.0609 1.3002 1.4027 1.4769 1.4001 0.9898 1.536 1.5272 1.517 1.1021 1.1068 1.4394 1.4439 1.4376 1.3825 1.4398 1.4581 1.4515 1.439 1.4259 1.0937 1.103 1.1023 1.105 1.399 1.4011 1.0971 1.4197 1.0921 1.1021 1.1003 1.1079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">7 7 13 17 20 1 1 1 2 2 8 7 7 7 11 11 22 10 10 11 1 1 9 4 4 8 13 13 14 3 3 9 12 12 15 10 10 14 7 7 7 25 25 26 5 5 12 14 14 20 17 17 20 6 6 18 5 5 5 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 5 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">10 29 31 21 32 2 8 16 8 16 16 11 22 23 22 23 23 11 13 13 9 15 15 8 9 9 14 17 17 9 12 12 15 18 18 14 24 24 25 26 27 26 27 27 12 19 19 20 28 28 20 30 30 18 19 19 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">116.6862 109.1069 107.0726 117.3372 111.0905 109.1344 110.9495 104.1045 105.3592 112.6012 114.7121 112.4241 109.7153 109.2966 109.0079 108.3419 107.9448 120.6516 119.3602 119.9711 120.8423 118.191 120.9261 119.7416 121.9139 118.283 117.2243 125.0426 117.6473 117.993 120.8752 121.1242 120.8512 120.0726 119.0751 120.417 119.6892 119.8909 109.8576 110.8487 110.1822 109.205 108.8327 107.8638 124.1101 114.9526 120.8132 120.1654 118.9468 120.8801 120.4005 119.5054 120.094 123.2098 115.9114 120.8753 111.0703 104.9167 109.862 109.6939 111.1248 109.9959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">10 10 10 7 7 29 29 29 31 31 21 21 17 17 17 32 32 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 8 8 8 7 7 22 22 23 23 11 11 13 13 10 10 13 13 10 10 11 11 1 1 9 9 14 14 17 17 13 13 17 17 13 13 14 14 12 12 18 18 12 12 15 15 5 5 12 12 14 14 28 28 17 17 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">7 7 7 10 10 7 7 7 13 13 17 17 21 21 21 20 20 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">2 8 16 9 15 1 8 16 9 12 12 19 33 34 35 18 19 11 22 23 11 22 23 11 22 23 25 26 27 25 26 27 25 26 27 4 9 4 9 4 9 1 15 1 15 4 8 4 8 3 12 3 12 14 24 14 24 3 9 3 9 15 18 15 18 5 19 5 19 10 24 10 24 20 28 20 28 20 30 20 30 6 19 6 19 6 18 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-68.0291 47.6312 171.5325 -22.4293 159.8693 -61.465 179.3407 53.6117 -1.5153 177.4926 73.5486 -110.485 -64.8946 176.6569 58.4607 0.3287 179.653 -49.3687 -170.8459 70.9744 68.6104 -52.8668 -171.0465 -166.9779 71.5449 -46.6347 177.9932 -61.2236 58.0978 59.9142 -179.3025 -59.9811 -60.5767 60.2066 179.528 -154.6607 28.1358 -32.7806 150.0159 84.4464 -92.7571 -1.3739 176.2644 -179.8715 -2.2332 -179.4735 -2.3341 -0.9851 176.1543 -179.6861 1.3086 1.8059 -177.1994 178.0299 -1.3525 0.3306 -179.0519 -177.572 1.4047 -1.0322 177.9445 -3.3218 176.287 179.8761 -0.5152 0.7713 -174.9703 177.2977 1.5562 2.5175 -178.1012 -177.0951 2.2862 -0.9143 -179.9132 178.7014 -0.2975 -177.2848 2.8071 -1.173 178.9189 -179.3537 1.3544 -0.3744 -179.6663 -179.6513 -0.31 0.2562</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.517925"
                                 y3="1.490228"
                                 z3="0.04175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.781173"
                                 y3="0.524209"
                                 z3="1.679822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.381079"
                                 y3="-2.351005"
                                 z3="-0.167187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.174946"
                                 y3="-2.599346"
                                 z3="-0.301058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.987051"
                                 y3="-2.012174"
                                 z3="-0.163583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.634087"
                                 y3="2.357244"
                                 z3="-0.095965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.715748"
                                 y3="0.676799"
                                 z3="0.27467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.652991"
                                 y3="-0.735334"
                                 z3="-0.290132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.140334"
                                 y3="-0.51043"
                                 z3="-0.09295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.281187"
                                 y3="0.904655"
                                 z3="0.013832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.289558"
                                 y3="-1.37498"
                                 z3="-0.215851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.327151"
                                 y3="-0.193504"
                                 z3="-0.021769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.174025"
                                 y3="-1.033484"
                                 z3="-0.094782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.11929"
                                 y3="1.233161"
                                 z3="0.014973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.203824"
                                 y3="1.759726"
                                 z3="0.059602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.82643"
                                 y3="1.560603"
                                 z3="-0.260624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.679749"
                                 y3="-0.668734"
                                 z3="-0.0514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.233778"
                                 y3="2.108118"
                                 z3="0.000953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.765054"
                                 y3="0.185263"
                                 z3="-0.078639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.514086"
                                 y3="1.578586"
                                 z3="-0.062473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.787946"
                                 y3="-2.812055"
                                 z3="1.032194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.384373"
                                 y3="-1.377597"
                                 z3="0.262501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.998882"
                                 y3="-0.760216"
                                 z3="-1.347537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.355628"
                                 y3="2.833811"
                                 z3="0.122398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.807834"
                                 y3="1.213968"
                                 z3="0.089896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.840878"
                                 y3="1.586131"
                                 z3="-1.358176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.704455"
                                 y3="2.603878"
                                 z3="0.067699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.063591"
                                 y3="3.178627"
                                 z3="0.028931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.625068"
                                 y3="1.373453"
                                 z3="2.1499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.785076"
                                 y3="-0.191535"
                                 z3="-0.120474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.518802"
                                 y3="-2.906999"
                                 z3="-0.25848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.423345"
                                 y3="3.327568"
                                 z3="-0.079244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.767893"
                                 y3="-2.713037"
                                 z3="1.416072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.965389"
                                 y3="-3.826422"
                                 z3="0.653113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.535346"
                                 y3="-2.521776"
                                 z3="1.775917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.15689999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,18,15,19,8,14,20,11,17,10,12,9,13,7,6,4,3,2,5,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOOO1OOCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;s1s9;s4s8s9;;s3s9s12;s12;s10s14;s7;s5s12;s14;s17;s6s18s19;s5;s8;s8;s15;s16;s16;s16;s18;s2;s19;s3;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.283039 0.000000 4.816944 5.385410 0.000000 4.118224 4.032424 2.571548 0.000000 6.527920 7.459238 2.627910 5.197103 0.000000 7.205689 8.793750 6.345137 8.424534 4.670023 0.000000 1.466526 1.414926 5.113397 3.665878 7.235341 8.525316 0.000000 2.520247 2.341708 4.347324 2.378924 6.762876 8.847452 1.522189 0.000000 2.432804 3.344732 2.389126 2.340363 4.392668 6.447286 2.859618 2.530397 0.000000 1.368648 3.028232 3.659948 3.629874 5.172738 6.092006 2.459073 2.899554 1.426081 0.000000 2.885815 3.070083 2.843817 1.232667 5.315200 7.866430 2.546454 1.507851 1.443353 2.503258 0.000000 4.198047 5.431896 2.360299 4.258023 2.466362 4.177038 5.126025 5.016713 2.488773 2.830309 3.809742 0.000000 3.692473 4.606432 1.335655 2.830572 2.979208 5.602606 4.265196 3.843580 1.414612 2.426071 2.490084 1.428495 0.000000 3.646386 5.223875 3.663930 5.063593 3.748681 3.691838 4.873866 5.171337 2.856161 2.422851 4.298363 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">79.0134 58.7942 -22.9252 -57.8946 45.6081 -8.1674 3.6678 0.9430 11.4498 22.9970</array>
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                  </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>
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                                 z3="-0.143534">
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 y3="-0.470742"
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.288584"
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                                 z3="-0.099694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.300865"
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                           </atom>
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                                 z3="-0.040216">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.172748"
                                 y3="-1.04782"
                                 z3="-0.110705">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.145213"
                                 y3="1.225985"
                                 z3="-0.047619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.180514"
                                 y3="1.785613"
                                 z3="-0.051026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.949789"
                                 y3="1.54099"
                                 z3="-0.089889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.713925"
                                 y3="-0.706886"
                                 z3="-0.034368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.268258"
                                 y3="2.104548"
                                 z3="-0.060011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.793296"
                                 y3="0.182501"
                                 z3="-0.06846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.568928"
                                 y3="1.584261"
                                 z3="-0.084447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.850307"
                                 y3="-2.863044"
                                 z3="1.142104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.425229"
                                 y3="-1.337651"
                                 z3="0.017144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.890207"
                                 y3="-0.551888"
                                 z3="-1.495378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.314101"
                                 y3="2.870786"
                                 z3="-0.025164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.86823"
                                 y3="1.008428"
                                 z3="0.209166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.984459"
                                 y3="1.743645"
                                 z3="-1.172866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.913484"
                                 y3="2.512281"
                                 z3="0.435718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.094907"
                                 y3="3.187886"
                                 z3="-0.066882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.677222"
                                 y3="1.281602"
                                 z3="2.189923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.812743"
                                 y3="-0.209102"
                                 z3="-0.081222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.706264"
                                 y3="-2.793552"
                                 z3="-0.250213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.477761"
                                 y3="3.347937"
                                 z3="-0.115157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.77788"
                                 y3="-2.93559"
                                 z3="1.385682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.244145"
                                 y3="-3.861702"
                                 z3="0.900958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.421912"
                                 y3="-2.423316"
                                 z3="1.983105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.15689999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,18,15,19,8,14,20,11,17,10,12,9,13,7,6,4,3,2,5,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOOO1OOCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;s1s9;s4s8s9;;s3s9s12;s12;s10s14;s7;s5s12;s14;s17;s6s18s19;s5;s8;s8;s15;s16;s16;s16;s18;s2;s19;s3;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.405578 0.000000 4.879445 5.171063 0.000000 4.198238 3.935085 2.491294 0.000000 6.692966 7.360933 2.808317 5.297057 0.000000 7.325729 8.762248 6.533898 8.538118 4.748185 0.000000 1.500293 1.451874 5.086742 3.706622 7.338856 8.614794 0.000000 2.501597 2.376661 4.315435 2.439043 6.878834 8.925169 1.535981 0.000000 2.477024 3.225409 2.402735 2.400063 4.499547 6.518944 2.866490 2.542080 0.000000 1.408754 2.996681 3.715279 3.700450 5.300337 6.171502 2.476665 2.898689 1.439403 0.000000 2.898107 2.956466 2.800398 1.300185 5.419613 7.939350 2.537399 1.517048 1.443920 2.505190 0.000000 4.296356 5.310795 2.440131 4.291829 2.521488 4.258921 5.163610 5.045570 2.505919 2.887822 3.819934 0.000000 3.779006 4.460223 1.365232 2.853044 3.064888 5.695384 4.288788 3.867246 1.437645 2.483527 2.495147 1.439782 0.000000 3.724383 5.146153 3.737864 5.103033 3.809121 3.755075 4.907700 5.182689 2.850870 2.448816 4.293413 1.458109 2.473835 0.000000 2.395040 4.097904 4.220118 4.852828 5.034902 4.933373 3.719266 4.277911 2.455362 1.382545 3.770830 2.519686 2.855994 1.439010 0.000000 2.387446 2.478815 6.552002 4.994276 8.787461 9.702460 1.527191 2.579314 4.305933 3.706992 3.906648 6.538303 5.739578 6.103283 4.775702 0.000000 5.743880 6.673248 2.973917 5.279382 1.402707 3.685930 6.597609 6.389311 3.866276 4.336317 5.058866 1.451480 2.565082 2.489383 3.819766 7.986773 0.000000 4.862694 6.379273 4.933150 6.506075 4.244248 2.464211 6.163098 6.558817 4.275454 3.736595 5.716735 2.498609 3.785651 1.425923 2.469471 7.240075 2.846654 0.000000 6.504076 7.634868 4.367835 6.618873 2.362317 2.390225 7.543057 7.513812 4.980328 5.141143 6.281318 2.478779 3.824113 2.846338 4.285025 8.848021 1.399004 2.453584 0.000000 6.132278 7.506466 5.174564 7.140016 3.683418 1.400145 7.354771 7.583338 5.141266 4.897454 6.553742 2.861132 4.296811 2.450330 3.754994 8.518829 2.445996 1.401085 1.419693 0.000000 7.107125 7.290102 2.918173 5.268847 1.476938 5.710910 7.530238 7.048061 4.832599 5.769745 5.562816 3.263909 3.468990 4.587259 5.676218 9.041837 2.460020 5.144009 3.410283 4.668979 0.000000 3.447340 2.556877 4.826569 2.595722 7.525049 9.871520 2.171664 1.102142 3.398906 3.890050 2.145994 5.880339 4.608876 6.132393 5.270391 2.928002 7.167150 7.527114 8.358369 8.512017 7.518363 0.000000 2.836318 3.341816 4.754577 2.906965 7.255816 9.198696 2.169751 1.106799 3.057619 3.317062 2.140841 5.446095 4.320980 5.532837 4.616479 2.734640 6.765584 6.858835 7.849308 7.886225 7.598176 1.786448 0.000000 2.606231 4.463925 5.313706 5.812102 5.980854 5.053704 4.051722 4.890372 3.445307 2.146011 4.648573 3.507302 3.949659 2.198970 1.093670 4.823084 4.687085 2.693866 4.909120 4.091037 6.652278 5.883374 5.163792 0.000000 3.369268 2.743990 7.041485 5.190401 9.450471 10.678133 2.166398 2.841267 4.964474 4.590303 4.290754 7.323225 6.389357 7.021513 5.746462 1.102992 8.755284 8.214400 9.700738 9.459268 9.584965 2.761016 3.041814 5.862732 0.000000 2.637617 3.428860 6.779276 5.241529 8.970462 9.779289 2.178466 2.853368 4.549121 3.927457 4.170854 6.724708 5.959634 6.253561 4.933373 1.102321 8.158823 7.346469 8.983644 8.623833 9.378925 3.350111 2.563371 4.939626 1.797667 0.000000 2.601735 2.750346 7.177305 5.857970 9.211610 9.645478 2.172028 3.524489 4.843762 3.979373 4.697029 6.846751 6.232387 6.212566 4.813104 1.104982 8.292249 7.210368 9.027186 8.548866 9.469401 3.903277 3.763689 4.636298 1.795672 1.784204 0.000000 4.935121 6.596449 5.884373 7.225880 5.340943 2.740716 6.336567 6.940676 4.886611 4.051111 6.302813 3.487122 4.651647 2.179758 2.672857 7.234676 3.943791 1.097141 3.452082 2.178224 6.216593 7.937236 7.200562 2.430147 8.260617 7.309340 7.058795 0.000000 2.600658 0.991813 5.896741 4.883090 7.861304 8.772515 2.008566 3.258072 3.871732 3.324337 3.848950 5.698053 5.053846 5.316537 4.183640 2.623785 7.053249 6.410006 7.881431 7.600728 7.802862 3.484389 4.121710 4.329283 2.966233 3.637403 2.473893 6.484178 0.000000 7.584971 8.652172 5.040543 7.417253 2.549547 2.598259 8.592671 8.495715 5.962191 6.212397 7.203323 3.465742 4.715281 3.938449 5.377027 9.918161 2.157550 3.439161 1.092148 2.182484 3.520097 9.307170 8.823756 5.981086 10.754064 10.049382 10.112994 4.350444 8.914023 0.000000 4.733229 4.763743 1.060867 1.504495 3.843814 7.500452 4.647471 3.644453 2.365475 3.801670 2.168991 3.300653 1.959517 4.430090 4.613550 6.068069 4.012288 5.733702 5.397774 6.121274 3.820023 4.002728 4.088152 5.682356 6.427439 6.303998 6.806105 6.607403 5.602476 6.096505 0.000000 7.264548 8.807228 7.125574 8.955768 5.594020 0.989793 8.626622 9.084273 6.795559 6.241159 8.234277 4.745721 6.152709 3.951343 4.913705 9.599186 4.422582 2.535934 3.238929 1.984306 6.542598 10.061583 9.334694 4.816401 10.612163 9.655367 9.444430 2.388710 8.722779 3.572939 8.038050 0.000000 6.432965 6.377019 2.216400 4.348680 2.136926 6.261177 6.690374 6.164138 4.120935 5.175618 4.693653 3.098986 2.894702 4.446721 5.309351 8.214536 2.803542 5.266260 3.987345 5.079192 1.102132 6.550181 6.790416 6.330946 8.683459 8.612238 8.680788 6.301382 6.941877 4.335428 2.977801 7.001756 0.000000 8.012357 8.142268 3.468990 5.719879 2.056339 6.499060 8.354242 7.722896 5.644717 6.693133 6.212771 4.214295 4.286592 5.584789 6.672836 9.864655 3.332991 6.121433 4.194867 5.543917 1.100263 8.122269 8.221695 7.671063 10.355294 10.170082 10.362964 7.207922 8.718964 4.094711 4.251102 7.384659 1.800715 0.000000 7.496708 7.613817 3.804124 6.086959 2.126164 5.403669 7.986479 7.684154 5.405982 6.162407 6.253817 3.641604 4.102816 4.756532 5.901716 9.492018 2.741819 5.099685 3.337233 4.511880 1.107870 8.162187 8.310787 6.783690 10.061336 9.899030 9.809860 6.119557 8.010425 3.331456 4.708145 6.230961 1.822686 1.808756 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5609385 0.2003378 0.1551473</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= 230 230 230 230 230 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="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= 11935 NPrTT= 61908 LenC2= 10417 LenP2D= 33650.</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= 238 RedAO= T EigKep= 2.10D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 230 230 230 230 230 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">-1029.67709804036</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.81332155428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136223513920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.96207439123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148752836950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.09736452636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.864709864876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.96775783411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.870393307754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06191639174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094158557632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06259294425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000676552504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06284917293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256228680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06286588985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016716927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06287339747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007507615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06291607824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042680771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06292245067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006372433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06292119979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001250884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06292262444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001424645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06292266239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06292266312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06292266322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06292266329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.06292266329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1030.06292266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026471184110e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.821998741970e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.059761843511e+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">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</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">Fock matrices will be formed incrementally for  20 cycles.</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">8.75753956e-01 1.65257203e+00 4.56743864e-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 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007733940 0.016588687 -0.015195105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007154237 -0.018585226 0.028643669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016524056 -0.047582429 -0.006331269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006654738 -0.081660979 -0.006172335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005371337 -0.003390363 -0.008164000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023147731 0.021923368 -0.000599438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003431623 0.011667349 -0.003050606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017778031 -0.007709162 -0.006260776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000582418 0.007448095 0.000590483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006641165 -0.000115503 0.000234914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001133473 0.063653643 0.006196063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002449817 0.005895498 0.001231625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003165411 0.010359148 0.000746138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002142614 0.001902205 0.000904745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006456806 0.000505954 0.000351567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011091929 0.003000686 -0.005888740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000863766 -0.005996488 -0.004521915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005367767 -0.003913119 0.000353781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001928597 0.008867682 -0.000203345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001352238 -0.007014288 0.000897491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002745675 -0.009643521 -0.005834693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007218592 0.006098441 -0.002415067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003741246 0.002101534 0.002514004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002338327 0.004058937 0.000053907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002532397 -0.003353957 0.000994744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001082801 -0.001578956 -0.003803846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002928799 0.001027381 0.003924586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000366303 0.008441374 -0.000056843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000441305 0.006753555 -0.000901538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001168281 -0.001281196 -0.000345608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010447572 0.022870026 0.002310423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000682528 -0.003543952 -0.000051327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002434512 -0.002133615 0.003868505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911226 -0.005356981 0.007679667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005378363 -0.000303826 0.008300141</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081660979</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013428447</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">-1030.08503626402</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08507500011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038736090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08506819801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006802096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08507574268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007544665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08507602297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08507604626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08507604831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08507604858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08507604857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08507604861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1030.08507605</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025408890649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.780348924302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.039562547380e+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">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</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">Fock matrices will be formed incrementally for  20 cycles.</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="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.806253 -18.804521 -18.788062 -18.782544 -18.772898 -18.770020 -10.035990 -10.001253 -9.993197 -9.982942 -9.978783 -9.974172 -9.939781 -9.931392 -9.928057 -9.925274 -9.924808 -9.913114 -9.911371 -9.906185 -9.905925 -1.001993 -0.985026 -0.984699 -0.952289 -0.945218 -0.942903 -0.802818 -0.760222 -0.746056 -0.709481 -0.701611 -0.668526 -0.665798 -0.628811 -0.597489 -0.589828 -0.563218 -0.550251 -0.531977 -0.513818 -0.499032 -0.492194 -0.468639 -0.455561 -0.440392 -0.431731 -0.426101 -0.410633 -0.402439 -0.401534 -0.395107 -0.391030 -0.383853 -0.376883 -0.374729 -0.368158 -0.363550 -0.359811 -0.355636 -0.350022 -0.344087 -0.324343 -0.323438 -0.315423 -0.309565 -0.304579 -0.290874 -0.285025 -0.261603 -0.245217 -0.234811 -0.225540 -0.215188 -0.209783 -0.184168 -0.102134 -0.062619 -0.023239 -0.008029 0.021909 0.029547 0.044700 0.052819 0.063678 0.081346 0.089083 0.092137 0.105696 0.109653 0.111372 0.120923 0.133400 0.135955 0.150775 0.153208 0.157043 0.161001 0.167865 0.173934 0.178936 0.181379 0.187928 0.195478 0.197567 0.202870 0.214044 0.216461 0.229735 0.232794 0.240008 0.250068 0.256336 0.262256 0.266194 0.274108 0.277489 0.282771 0.291066 0.297887 0.304264 0.315402 0.320768 0.323722 0.327965 0.338071 0.347148 0.347700 0.356129 0.362298 0.369535 0.372460 0.375693 0.383383 0.386563 0.392793 0.403465 0.406508 0.418571 0.423450 0.434561 0.450859 0.454825 0.456768 0.459610 0.477575 0.480292 0.495000 0.518722 0.524413 0.541214 0.545870 0.547957 0.567258 0.584660 0.590820 0.603989 0.620333 0.632027 0.641649 0.651189 0.684848 0.687500 0.690948 0.733930 0.745271 0.758367 0.768772 0.779972 0.788244 0.791340 0.810189 0.818481 0.836660 0.845616 0.859341 0.864816 0.878761 0.900072 0.903909 0.907242 0.935175 0.958542 0.967323 0.991189 0.996344 1.012426 1.028667 1.035151 1.037668 1.056055 1.067061 1.075259 1.090775 1.098087 1.107088 1.116512 1.126140 1.132278 1.146283 1.167277 1.176714 1.195672 1.227853 1.233150 1.261315 1.293566 1.295387 1.362719 1.401786 1.406840 1.660937 1.667544 1.701691 1.740759 1.818097 1.859050 22.254699 22.444895 22.477895 22.519495 22.532104 22.545829 22.601296 22.607297 22.617243 22.654290 22.693754 22.711858 22.755235 22.767376 22.793112 41.502121 41.504563 41.534861 41.544461 41.579564 41.584907</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.116729 29.115455 29.117014 29.115351 29.117104 29.117019 15.962746 15.955636 15.954906 15.956541 15.954215 15.956340 15.954368 15.958571 15.952583 15.953339 15.950678 15.952785 15.954712 15.952594 15.952351 2.365900 2.492232 2.527980 2.535188 2.693659 2.690385 1.595122 1.698277 1.686787 1.671939 1.759165 1.537551 1.757634 1.622546 1.745816 1.666082 1.795138 1.765775 1.618555 1.741765 1.581301 1.637430 1.585736 1.567839 1.524985 1.559575 1.590015 1.296650 1.511249 1.361493 1.517999 1.484264 1.456688 1.529962 1.382230 1.401766 1.433190 1.649481 1.630026 1.612577 1.609696 1.698797 1.902775 2.045844 2.181895 1.786411 1.874365 2.064859 2.303620 2.016183 1.802439 2.399292 2.189058 1.868707 1.657516 1.976029 1.680965 1.808869 1.644382 1.492432 1.421781 2.453799 1.972155 1.924445 1.525012 1.506559 1.855735 1.524326 1.773701 1.846069 1.609527 1.833104 1.484863 1.507825 1.457493 2.007405 1.866678 1.518302 1.348677 1.347353 1.560931 1.565897 1.480046 2.137006 1.469683 1.513127 1.850373 1.672468 1.663233 1.408280 1.948713 1.612337 1.594158 1.661279 1.694933 1.403569 1.564349 1.771591 1.582124 1.645190 1.545520 1.869475 1.965652 1.782536 1.986662 1.738704 1.733118 2.189880 2.191292 2.162669 1.825240 2.474016 2.062476 2.220027 2.099323 1.800499 1.981437 1.692051 1.891107 2.139454 2.170914 2.263903 2.112463 2.107236 1.945544 1.748746 1.759074 2.434547 2.226601 2.771882 2.427607 2.070948 2.231737 2.197572 2.179444 2.170893 2.228438 3.040361 2.816736 2.702796 2.564141 2.627421 2.724144 2.290009 2.334500 2.518066 2.530881 2.345278 2.689130 2.497732 2.702867 2.787179 2.472429 2.843321 2.853451 2.596427 2.863608 2.680642 2.902134 2.713415 2.788936 2.693814 2.694243 2.925856 2.808987 2.911874 2.769824 2.862296 2.803611 2.654282 2.749843 2.709673 2.764747 2.806518 3.004922 2.648081 2.814635 2.875975 2.792597 2.804539 2.842129 3.007889 2.911324 3.029918 3.053157 3.068373 2.912716 2.915777 2.935887 2.892673 5.245318 5.224945 5.139535 5.221762 5.251661 5.391424 57.411020 57.408877 57.410589 57.409740 57.392977 57.403684 57.407702 57.384653 57.413495 57.390765 57.398061 57.403216 57.399554 57.395082 57.379390 105.846222 105.846441 105.842066 105.846017 105.842797 105.842394</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.025408890649D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5930.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T17:27:11.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.274361 -0.423721 -0.414456 -0.281296 -0.269925 -0.417639 0.248506 -0.529184 -0.079992 0.270070 0.186939 -0.041166 0.120728 0.655601 -0.727852 -0.741037 0.294274 -0.731168 -0.555587 0.382061 -0.514012 0.272288 0.256524 0.262713 0.232404 0.233994 0.239565 0.248967 0.362118 0.285777 0.400411 0.359501 0.246158 0.232136 0.210662</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <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  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">21  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">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="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="238">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="238">1.13238 0.85927 0.94596 0.91979 0.96468 1.17433 1.28015 0.16657 0.36965 0.46259 1.13236 0.85940 0.94652 0.91587 1.33822 1.12541 0.97822 0.52897 0.35619 0.23530 1.13230 0.85940 0.94642 0.90811 1.22153 1.01397 1.21728 0.37905 0.23227 0.49024 1.13248 0.85924 0.96093 0.90490 1.29594 1.03925 1.04932 0.44763 0.22806 0.40840 1.13231 0.85944 0.94091 0.90580 1.33954 0.99610 1.09825 0.46259 0.20046 0.34371 1.13231 0.85942 0.95005 0.89887 1.13545 1.00968 1.30808 0.38797 0.21488 0.52669 1.17467 0.81389 0.76721 0.43205 0.80164 0.87647 0.73858 0.04689 0.12339 0.00582 1.17419 0.81408 0.72587 0.65570 0.90042 0.88321 0.92910 0.14028 0.08192 0.20313 1.17412 0.81390 0.73449 0.45053 0.90069 0.89969 0.88152 -0.05961 -0.02813 0.29231 1.17441 0.81372 0.76940 0.33419 0.81261 0.92293 0.80452 -0.06145 -0.00601 0.17825 1.17457 0.81378 0.78565 0.31356 0.93932 0.84634 0.69006 0.01110 0.05211 0.17014 1.17423 0.81379 0.73915 0.49687 0.89652 0.89844 0.84570 -0.00761 -0.16774 0.25366 1.17447 0.81367 0.77230 0.38277 0.95642 0.79915 0.75847 0.05615 0.01413 0.18304 1.17439 0.81379 0.75607 0.45705 0.92877 0.90842 0.75315 -0.15173 -0.45596 0.19985 1.17422 0.81401 0.73630 0.59859 0.89812 0.93626 0.83047 0.22644 0.22564 0.26908 1.17420 0.81427 0.72621 0.69726 0.88567 0.91015 0.93609 0.15520 0.18096 0.24272 1.17447 0.81382 0.77066 0.34370 0.93693 0.78819 0.79102 -0.03107 -0.03734 0.19426 1.17424 0.81404 0.73531 0.58963 0.89950 0.92244 0.83878 0.19164 0.23078 0.29080 1.17429 0.81403 0.74505 0.57874 0.94611 0.89501 0.80841 0.18872 0.12761 0.25213 1.17448 0.81395 0.77750 0.31456 0.83884 0.89638 0.78778 -0.03288 -0.11677 0.19656 1.17439 0.81430 0.74915 0.68953 0.98546 0.87474 0.76351 0.19666 0.16091 0.10453 0.50315 0.23071 0.50425 0.24046 0.51200 0.22908 0.50674 0.26117 0.50741 0.25428 0.50748 0.26101 0.51361 0.24378 0.48372 0.15783 0.50635 0.21276 0.42840 0.19268 0.48358 0.15758 0.50852 0.23223 0.51393 0.25282 0.51295 0.27858</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 O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.275355 -0.416445 -0.400560 -0.326153 -0.279106 -0.423416 0.219395 -0.507887 -0.059515 0.257430 0.203355 0.056988 0.089442 0.616203 -0.709146 -0.722721 0.255355 -0.687146 -0.530104 0.349617 -0.513174 0.266140 0.255289 0.258918 0.232088 0.238308 0.231514 0.242606 0.358450 0.280897 0.378927 0.358837 0.259243 0.233252 0.208474</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">1.04598590e+00 1.95403843e+00 6.01663619e-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">2.6586 4.9667 1.5293</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8374</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.1986 -113.0069 -121.4339</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1249 -5.6581 -1.6553</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.6812 1.8729 -6.5541 3.1249 -5.6581 -1.6553</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">115.1931 66.3219 -13.1996 -62.0590 47.8340 4.9340 7.1559 0.7203 16.9875 28.3169</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6049.0341 -1881.1025 -308.5952 102.6474 -68.8847 -132.6389 -5.5102 0.0445 55.0452 -1228.6060 -1078.9557 -400.2885 16.4688 3.5833 40.6782</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">-1030.085076</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.494E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.805E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.4803234,1.3924812,-4.8728047,2.3233012,-4.2066739,-1.2306581</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0459859 1.9540384 0.6016636</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.56301296"
                        y3="1.55898301"
                        z3="-0.14353408">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000099788 0.000012807 -0.000048138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000041675 -0.000020793 0.000186808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000101794 -0.000049884 0.000014204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000051793 0.000078112 0.000103159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000033434 -0.000042510 -0.000012717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023792 0.000001297 0.000011746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015838 -0.000030985 -0.000229566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000044489 0.000065936 -0.000056197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003996 -0.000312188 0.000122764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000165604 0.000003839 0.000035253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000086189 0.000106814 -0.000271866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000144010 -0.000226966 -0.000045245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000106841 0.000413153 0.000012663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000121318 0.000074908 0.000009809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000096962 0.000020453 0.000013621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008311 0.000071224 0.000080499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000077803 0.000094484 0.000006685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000141741 0.000065184 -0.000002159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000070829 -0.000069324 -0.000002314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000187895 0.000009977 -0.000000645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007719 0.000008235 0.000093098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000038498 0.000003960 0.000031052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000034687 -0.000063865 0.000087573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013117 -0.000022680 -0.000026411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004848 -0.000015890 -0.000011901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012939 -0.000027772 0.000010481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001866 -0.000034141 -0.000010549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007959 -0.000031441 -0.000011704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000023979 -0.000017649 -0.000000725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000033008 0.000015125 -0.000014729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000054545 -0.000086925 -0.000015743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009170 0.000026533 -0.000002425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000048632 -0.000014863 -0.000022105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000008875 -0.000008664 -0.000004895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007434 0.000004495 -0.000029384</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.63239419"
                        y3="0.42639233"
                        z3="1.68962371"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.27785105"
                        y3="-2.40816401"
                        z3="-0.15839143"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.19725159"
                        y3="-2.61824877"
                        z3="-0.34886031"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.06399314"
                        y3="-2.06438237"
                        z3="-0.0817518"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.71567835"
                        y3="2.38717317"
                        z3="-0.11093572"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.72432393"
                        y3="0.70252626"
                        z3="0.26721846"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.66372321"
                        y3="-0.67054783"
                        z3="-0.4185176"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.14324745"
                        y3="-0.47074184"
                        z3="-0.15498"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28858352"
                        y3="0.96023794"
                        z3="-0.0996939"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30086456"
                        y3="-1.32370231"
                        z3="-0.28645485"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.34725455"
                        y3="-0.21803869"
                        z3="-0.04021608"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.17274771"
                        y3="-1.04781969"
                        z3="-0.11070493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.14521291"
                        y3="1.22598525"
                        z3="-0.04761869"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.18051447"
                        y3="1.78561344"
                        z3="-0.0510263"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.9497887"
                        y3="1.54099043"
                        z3="-0.08988877"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.71392526"
                        y3="-0.70688643"
                        z3="-0.03436784"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.26825807"
                        y3="2.10454761"
                        z3="-0.06001112"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.79329585"
                        y3="0.18250063"
                        z3="-0.06845962"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.56892839"
                        y3="1.58426113"
                        z3="-0.08444736"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.8503072"
                        y3="-2.86304352"
                        z3="1.14210434"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.42522885"
                        y3="-1.33765053"
                        z3="0.01714418"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.89020652"
                        y3="-0.55188773"
                        z3="-1.49537832"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.31410141"
                        y3="2.87078574"
                        z3="-0.02516434"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.86822999"
                        y3="1.00842814"
                        z3="0.20916554"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.98445894"
                        y3="1.74364456"
                        z3="-1.17286644"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.91348393"
                        y3="2.51228107"
                        z3="0.43571762"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.09490711"
                        y3="3.18788578"
                        z3="-0.06688189"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.67722218"
                        y3="1.28160245"
                        z3="2.18992254"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.81274291"
                        y3="-0.20910222"
                        z3="-0.08122181"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.70626397"
                        y3="-2.79355232"
                        z3="-0.25021328"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.47776063"
                        y3="3.34793706"
                        z3="-0.11515655"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.77787977"
                        y3="-2.93559041"
                        z3="1.38568242"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.24414508"
                        y3="-3.86170166"
                        z3="0.9009578"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.42191238"
                        y3="-2.42331571"
                        z3="1.98310543"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.15689999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,18,15,19,8,14,20,11,17,10,12,9,13,7,6,4,3,2,5,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOOO1OOCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;s1s9;s4s8s9;;s3s9s12;s12;s10s14;s7;s5s12;s14;s17;s6s18s19;s5;s8;s8;s15;s16;s16;s16;s18;s2;s19;s3;s6;s21;s21;s21;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216328</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.56301"
                        y3="1.55898"
                        z3="-0.14353"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.63239"
                        y3="0.42639"
                        z3="1.68962"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.27785"
                        y3="-2.40816"
                        z3="-0.15839"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.19725"
                        y3="-2.61825"
                        z3="-0.34886"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.06399"
                        y3="-2.06438"
                        z3="-0.08175"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.71568"
                        y3="2.38717"
                        z3="-0.11094"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.72432"
                        y3="0.70253"
                        z3="0.26722"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.66372"
                        y3="-0.67055"
                        z3="-0.41852"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.14325"
                        y3="-0.47074"
                        z3="-0.15498"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28858"
                        y3="0.96024"
                        z3="-0.09969"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30086"
                        y3="-1.3237"
                        z3="-0.28646"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.34726"
                        y3="-0.21804"
                        z3="-0.04022"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.17275"
                        y3="-1.04782"
                        z3="-0.11071"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.14521"
                        y3="1.22599"
                        z3="-0.04762"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.18051"
                        y3="1.78561"
                        z3="-0.05103"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.94979"
                        y3="1.54099"
                        z3="-0.08989"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.71393"
                        y3="-0.70689"
                        z3="-0.03437"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.26826"
                        y3="2.10455"
                        z3="-0.06001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.7933"
                        y3="0.1825"
                        z3="-0.06846"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.56893"
                        y3="1.58426"
                        z3="-0.08445"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.85031"
                        y3="-2.86304"
                        z3="1.1421"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.42523"
                        y3="-1.33765"
                        z3="0.01714"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.89021"
                        y3="-0.55189"
                        z3="-1.49538"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3141"
                        y3="2.87079"
                        z3="-0.02516"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.86823"
                        y3="1.00843"
                        z3="0.20917"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.98446"
                        y3="1.74365"
                        z3="-1.17287"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.91348"
                        y3="2.51228"
                        z3="0.43572"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.09491"
                        y3="3.18789"
                        z3="-0.06688"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.67722"
                        y3="1.2816"
                        z3="2.18992"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.81274"
                        y3="-0.2091"
                        z3="-0.08122"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.70626"
                        y3="-2.79355"
                        z3="-0.25021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.47776"
                        y3="3.34794"
                        z3="-0.11516"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.77788"
                        y3="-2.93559"
                        z3="1.38568"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.24415"
                        y3="-3.8617"
                        z3="0.90096"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.42191"
                        y3="-2.42332"
                        z3="1.98311"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C15H14O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.15689999999984</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/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,18,15,19,8,14,20,11,17,10,12,9,13,7,6,4,3,2,5,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOOO1OOCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;s1s9;s4s8s9;;s3s9s12;s12;s10s14;s7;s5s12;s14;s17;s6s18s19;s5;s8;s8;s15;s16;s16;s16;s18;s2;s19;s3;s6;s21;s21;s21;/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-25682.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=000216328-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216328</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 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 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 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 0 0 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">0.000425 0.000098 0.007368 0.002603</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.446196e-06</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">1685.2924110499</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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="2.563013"
                                 y3="1.558983"
                                 z3="-0.143534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.632394"
                                 y3="0.426392"
                                 z3="1.689624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.277851"
                                 y3="-2.408164"
                                 z3="-0.158391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.197252"
                                 y3="-2.618249"
                                 z3="-0.34886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.063993"
                                 y3="-2.064382"
                                 z3="-0.081752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.715678"
                                 y3="2.387173"
                                 z3="-0.110936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.724324"
                                 y3="0.702526"
                                 z3="0.267218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.663723"
                                 y3="-0.670548"
                                 z3="-0.418518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.143247"
                                 y3="-0.470742"
                                 z3="-0.15498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.288584"
                                 y3="0.960238"
                                 z3="-0.099694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.300865"
                                 y3="-1.323702"
                                 z3="-0.286455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.347255"
                                 y3="-0.218039"
                                 z3="-0.040216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.172748"
                                 y3="-1.04782"
                                 z3="-0.110705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.145213"
                                 y3="1.225985"
                                 z3="-0.047619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.180514"
                                 y3="1.785613"
                                 z3="-0.051026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.949789"
                                 y3="1.54099"
                                 z3="-0.089889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.713925"
                                 y3="-0.706886"
                                 z3="-0.034368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.268258"
                                 y3="2.104548"
                                 z3="-0.060011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.793296"
                                 y3="0.182501"
                                 z3="-0.06846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.568928"
                                 y3="1.584261"
                                 z3="-0.084447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.850307"
                                 y3="-2.863044"
                                 z3="1.142104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.425229"
                                 y3="-1.337651"
                                 z3="0.017144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.890207"
                                 y3="-0.551888"
                                 z3="-1.495378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.314101"
                                 y3="2.870786"
                                 z3="-0.025164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.86823"
                                 y3="1.008428"
                                 z3="0.209166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.984459"
                                 y3="1.743645"
                                 z3="-1.172866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.913484"
                                 y3="2.512281"
                                 z3="0.435718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.094907"
                                 y3="3.187886"
                                 z3="-0.066882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.677222"
                                 y3="1.281602"
                                 z3="2.189923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.812743"
                                 y3="-0.209102"
                                 z3="-0.081222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.706264"
                                 y3="-2.793552"
                                 z3="-0.250213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.477761"
                                 y3="3.347937"
                                 z3="-0.115157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.77788"
                                 y3="-2.93559"
                                 z3="1.385682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.244145"
                                 y3="-3.861702"
                                 z3="0.900958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.421912"
                                 y3="-2.423316"
                                 z3="1.983105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.15689999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,18,15,19,8,14,20,11,17,10,12,9,13,7,6,4,3,2,5,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOOO1OOCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;s1s9;s4s8s9;;s3s9s12;s12;s10s14;s7;s5s12;s14;s17;s6s18s19;s5;s8;s8;s15;s16;s16;s16;s18;s2;s19;s3;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.405578 0.000000 4.879445 5.171062 0.000000 4.198239 3.935084 2.491295 0.000000 6.692966 7.360932 2.808317 5.297057 0.000000 7.325729 8.762248 6.533898 8.538118 4.748185 0.000000 1.500293 1.451875 5.086742 3.706622 7.338856 8.614794 0.000000 2.501597 2.376662 4.315435 2.439043 6.878833 8.925168 1.535981 0.000000 2.477024 3.225409 2.402735 2.400063 4.499547 6.518943 2.866490 2.542081 0.000000 1.408754 2.996681 3.715279 3.700450 5.300337 6.171502 2.476665 2.898689 1.439404 0.000000 2.898106 2.956465 2.800399 1.300185 5.419614 7.939350 2.537398 1.517047 1.443920 2.505189 0.000000 4.296356 5.310795 2.440131 4.291829 2.521487 4.258921 5.163610 5.045570 2.505919 2.887823 3.819935 0.000000 3.779006 4.460223 1.365231 2.853045 3.064887 5.695383 4.288789 3.867246 1.437645 2.483528 2.495147 1.439782 0.000000 3.724383 5.146153 3.737864 5.103034 3.809120 3.755075 4.907700 5.182689 2.850870 2.448816 4.293414 1.458109 2.473835 0.000000 2.395041 4.097904 4.220117 4.852828 5.034901 4.933372 3.719267 4.277911 2.455361 1.382545 3.770829 2.519686 2.855993 1.439009 0.000000 2.387447 2.478815 6.552002 4.994276 8.787461 9.702460 1.527191 2.579314 4.305934 3.706992 3.906648 6.538304 5.739578 6.103283 4.775703 0.000000 5.743880 6.673248 2.973917 5.279382 1.402707 3.685930 6.597609 6.389310 3.866276 4.336317 5.058866 1.451479 2.565082 2.489382 3.819765 7.986773 0.000000 4.862694 6.379273 4.933150 6.506076 4.244248 2.464211 6.163099 6.558817 4.275454 3.736595 5.716735 2.498609 3.785651 1.425923 2.469471 7.240075 2.846654 0.000000 6.504076 7.634868 4.367835 6.618874 2.362317 2.390224 7.543057 7.513812 4.980328 5.141143 6.281319 2.478779 3.824113 2.846337 4.285025 8.848022 1.399004 2.453585 0.000000 6.132278 7.506466 5.174564 7.140017 3.683417 1.400145 7.354771 7.583337 5.141265 4.897454 6.553741 2.861131 4.296810 2.450329 3.754993 8.518829 2.445995 1.401085 1.419693 0.000000 7.107125 7.290101 2.918173 5.268847 1.476938 5.710910 7.530238 7.048061 4.832599 5.769746 5.562817 3.263908 3.468990 4.587259 5.676218 9.041837 2.460021 5.144009 3.410284 4.668979 0.000000 3.447340 2.556878 4.826569 2.595722 7.525049 9.871520 2.171665 1.102143 3.398906 3.890050 2.145994 5.880340 4.608876 6.132393 5.270392 2.928002 7.167150 7.527115 8.358370 8.512017 7.518363 0.000000 2.836318 3.341816 4.754577 2.906965 7.255817 9.198696 2.169750 1.106798 3.057620 3.317062 2.140841 5.446096 4.320980 5.532838 4.616480 2.734639 6.765585 6.858835 7.849308 7.886226 7.598176 1.786448 0.000000 2.606232 4.463925 5.313706 5.812103 5.980853 5.053703 4.051723 4.890372 3.445308 2.146012 4.648573 3.507302 3.949660 2.198971 1.093670 4.823085 4.687085 2.693866 4.909120 4.091036 6.652278 5.883375 5.163793 0.000000 3.369268 2.743991 7.041485 5.190401 9.450471 10.678132 2.166398 2.841267 4.964475 4.590302 4.290753 7.323226 6.389357 7.021514 5.746462 1.102991 8.755284 8.214400 9.700738 9.459268 9.584965 2.761016 3.041814 5.862733 0.000000 2.637617 3.428860 6.779276 5.241529 8.970461 9.779288 2.178465 2.853369 4.549122 3.927457 4.170853 6.724708 5.959635 6.253562 4.933373 1.102320 8.158823 7.346469 8.983644 8.623833 9.378925 3.350111 2.563371 4.939627 1.797667 0.000000 2.601735 2.750346 7.177305 5.857970 9.211610 9.645478 2.172028 3.524489 4.843763 3.979372 4.697029 6.846752 6.232387 6.212566 4.813104 1.104983 8.292248 7.210368 9.027186 8.548866 9.469401 3.903277 3.763690 4.636298 1.795672 1.784203 0.000000 4.935121 6.596449 5.884373 7.225880 5.340943 2.740716 6.336567 6.940676 4.886610 4.051111 6.302813 3.487122 4.651647 2.179758 2.672856 7.234676 3.943791 1.097141 3.452082 2.178224 6.216593 7.937236 7.200562 2.430147 8.260617 7.309340 7.058795 0.000000 2.600658 0.991813 5.896741 4.883090 7.861304 8.772514 2.008567 3.258072 3.871732 3.324336 3.848950 5.698053 5.053847 5.316537 4.183640 2.623786 7.053249 6.410006 7.881431 7.600727 7.802862 3.484389 4.121710 4.329284 2.966233 3.637403 2.473894 6.484178 0.000000 7.584971 8.652172 5.040543 7.417253 2.549547 2.598259 8.592671 8.495715 5.962190 6.212398 7.203324 3.465742 4.715281 3.938449 5.377027 9.918162 2.157550 3.439161 1.092148 2.182484 3.520098 9.307171 8.823756 5.981085 10.754064 10.049382 10.112994 4.350444 8.914023 0.000000 4.733229 4.763743 1.060866 1.504496 3.843814 7.500451 4.647471 3.644453 2.365475 3.801670 2.168992 3.300652 1.959516 4.430089 4.613550 6.068069 4.012288 5.733702 5.397774 6.121274 3.820023 4.002728 4.088152 5.682355 6.427439 6.303999 6.806105 6.607403 5.602476 6.096505 0.000000 7.264548 8.807228 7.125574 8.955769 5.594019 0.989793 8.626622 9.084273 6.795559 6.241160 8.234277 4.745721 6.152710 3.951344 4.913705 9.599187 4.422582 2.535934 3.238929 1.984307 6.542599 10.061584 9.334695 4.816400 10.612164 9.655367 9.444430 2.388711 8.722779 3.572939 8.038050 0.000000 6.432965 6.377019 2.216399 4.348680 2.136926 6.261176 6.690374 6.164138 4.120934 5.175618 4.693654 3.098985 2.894702 4.446721 5.309350 8.214536 2.803541 5.266260 3.987345 5.079191 1.102131 6.550181 6.790416 6.330946 8.683459 8.612238 8.680788 6.301381 6.941877 4.335428 2.977801 7.001756 0.000000 8.012358 8.142268 3.468990 5.719880 2.056340 6.499060 8.354242 7.722896 5.644716 6.693134 6.212771 4.214295 4.286592 5.584789 6.672835 9.864655 3.332991 6.121434 4.194868 5.543917 1.100262 8.122269 8.221695 7.671063 10.355294 10.170083 10.362964 7.207923 8.718964 4.094712 4.251102 7.384659 1.800715 0.000000 7.496708 7.613816 3.804123 6.086958 2.126164 5.403669 7.986479 7.684153 5.405981 6.162407 6.253817 3.641604 4.102816 4.756532 5.901715 9.492018 2.741820 5.099686 3.337233 4.511880 1.107870 8.162187 8.310786 6.783690 10.061335 9.899030 9.809860 6.119557 8.010424 3.331456 4.708144 6.230962 1.822685 1.808756 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.535804"
                                 y3="-1.543165"
                                 z3="-0.17565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.597941"
                                 y3="-0.333864"
                                 z3="1.612159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.372744"
                                 y3="2.372754"
                                 z3="-0.297753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.097049"
                                 y3="2.618435"
                                 z3="-0.512962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.151997"
                                 y3="1.984513"
                                 z3="-0.189728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.72722"
                                 y3="-2.492978"
                                 z3="-0.063221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.684995"
                                 y3="-0.654318"
                                 z3="0.198769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.596218"
                                 y3="0.694607"
                                 z3="-0.530448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.081377"
                                 y3="0.460796"
                                 z3="-0.242211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.251614"
                                 y3="-0.964977"
                                 z3="-0.141849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.223276"
                                 y3="1.328528"
                                 z3="-0.409582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.403592"
                                 y3="0.169813"
                                 z3="-0.101178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.243997"
                                 y3="1.016642"
                                 z3="-0.206972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.176858"
                                 y3="-1.270066"
                                 z3="-0.063464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.158222"
                                 y3="-1.806985"
                                 z3="-0.05849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.922227"
                                 y3="-1.483038"
                                 z3="-0.140036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.778377"
                                 y3="0.635385"
                                 z3="-0.101129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.284722"
                                 y3="-2.167457"
                                 z3="-0.039307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.842535"
                                 y3="-0.272786"
                                 z3="-0.09863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.594263"
                                 y3="-1.670329"
                                 z3="-0.071021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.943791"
                                 y3="2.825891"
                                 z3="1.006132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.349089"
                                 y3="1.388265"
                                 z3="-0.122105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.817433"
                                 y3="0.54499"
                                 z3="-1.604544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.31058"
                                 y3="-2.888334"
                                 z3="0.001393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.833393"
                                 y3="-0.925598"
                                 z3="0.134969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.953061"
                                 y3="-1.72004"
                                 z3="-1.216135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.90614"
                                 y3="-2.437275"
                                 z3="0.416885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.092859"
                                 y3="-3.247359"
                                 z3="-0.012488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.660811"
                                 y3="-1.171543"
                                 z3="2.139448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.868614"
                                 y3="0.100882"
                                 z3="-0.116578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.603972"
                                 y3="2.771573"
                                 z3="-0.409142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.472888"
                                 y3="-3.449209"
                                 z3="-0.03818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.871148"
                                 y3="2.924433"
                                 z3="1.239408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.356324"
                                 y3="3.809405"
                                 z3="0.735773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.502079"
                                 y3="2.404013"
                                 z3="1.865031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.15689999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,21,18,15,19,8,14,20,11,17,10,12,9,13,7,6,4,3,2,5,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOOO1OOCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;s1s9;s4s8s9;;s3s9s12;s12;s10s14;s7;s5s12;s14;s17;s6s18s19;s5;s8;s8;s15;s16;s16;s16;s18;s2;s19;s3;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5609385 0.2003378 0.1551473</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= 11935 NPrTT= 61908 LenC2= 10417 LenP2D= 33650.</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= 238 RedAO= T EigKep= 2.10D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 230 230 230 230 230 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">-1029.71245511707</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.83960038122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127145264148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.96505817460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125457793379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.07688809500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.888170079593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.99539224282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.918504147815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08268358075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087291337933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08456335652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001879775773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08498341400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000420057477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08501847664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035062639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08503594686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017470216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08508551226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049565407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08508894366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003431398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08508721994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001723721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08508931493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002094987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08508936541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08508936592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08508936611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08508936608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.08508936610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1030.08508937</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025408764703e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.780348677401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.039562412282e+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">IVT=      191800 IEndB=      191800 NGot=   402653184 MDV=   402534907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402534907 LenY=   402477822</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">Fock matrices will be formed incrementally for  20 cycles.</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= 402652592 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</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= 1.23D-14 1.00D-09 XBig12= 1.13D+03 2.15D+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= 1.23D-14 1.00D-09 XBig12= 2.64D+02 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.22D+00 7.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 7.22D-04 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.13D-07 2.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.76D-11 3.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 4.41D-15 3.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 520 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 208.71 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">314.764 -23.857 213.726 7.465 -1.866 97.626</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">640.977 -96.200 485.303 16.996 -13.007 159.086</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">PT4084.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T17:44:20.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.80625 -18.80452 -18.78806 -18.78255 -18.77290 -18.77002 -10.03599 -10.00125 -9.99320 -9.98294 -9.97878 -9.97418 -9.93978 -9.93139 -9.92806 -9.92527 -9.92481 -9.91311 -9.91137 -9.90619 -9.90592 -1.00199 -0.98503 -0.98470 -0.95229 -0.94522 -0.94290 -0.80282 -0.76022 -0.74606 -0.70948 -0.70161 -0.66853 -0.66580 -0.62881 -0.59749 -0.58983 -0.56322 -0.55025 -0.53198 -0.51382 -0.49903 -0.49219 -0.46864 -0.45556 -0.44039 -0.43173 -0.42610 -0.41063 -0.40244 -0.40154 -0.39511 -0.39103 -0.38385 -0.37688 -0.37473 -0.36816 -0.36355 -0.35981 -0.35564 -0.35002 -0.34409 -0.32434 -0.32344 -0.31542 -0.30957 -0.30458 -0.29087 -0.28503 -0.26160 -0.24522 -0.23481 -0.22554 -0.21519 -0.20978 -0.18417</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.10213 -0.06262 -0.02324 -0.00803 0.02191 0.02954 0.04470 0.05282 0.06368 0.08134 0.08908 0.09213 0.10569 0.10965 0.11137 0.12092 0.13340 0.13595 0.15078 0.15321 0.15704 0.16100 0.16787 0.17394 0.17893 0.18138 0.18793 0.19548 0.19757 0.20288 0.21404 0.21646 0.22974 0.23280 0.23999 0.25006 0.25634 0.26225 0.26619 0.27411 0.27750 0.28276 0.29106 0.29788 0.30426 0.31539 0.32076 0.32371 0.32796 0.33807 0.34714 0.34769 0.35613 0.36230 0.36953 0.37245 0.37570 0.38339 0.38656 0.39279 0.40346 0.40650 0.41857 0.42343 0.43456 0.45085 0.45482 0.45677 0.45960 0.47756 0.48029 0.49500 0.51871 0.52441 0.54122 0.54587 0.54796 0.56726 0.58467 0.59081 0.60398 0.62033 0.63203 0.64166 0.65120 0.68485 0.68749 0.69095 0.73394 0.74527 0.75836 0.76877 0.77997 0.78824 0.79134 0.81019 0.81847 0.83666 0.84562 0.85934 0.86481 0.87876 0.90007 0.90390 0.90724 0.93517 0.95854 0.96732 0.99119 0.99634 1.01242 1.02866 1.03516 1.03766 1.05605 1.06705 1.07526 1.09077 1.09809 1.10709 1.11651 1.12614 1.13229 1.14629 1.16728 1.17672 1.19568 1.22786 1.23317 1.26133 1.29357 1.29538 1.36271 1.40179 1.40685 1.66093 1.66754 1.70169 1.74076 1.81809 1.85905 22.25470 22.44489 22.47789 22.51949 22.53210 22.54583 22.60129 22.60729 22.61724 22.65429 22.69375 22.71186 22.75523 22.76737 22.79311 41.50212 41.50456 41.53486 41.54446 41.57956 41.58491</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 O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.275357 -0.416417 -0.400550 -0.326157 -0.279105 -0.423420 0.219297 -0.507819 -0.059508 0.257550 0.203374 0.056828 0.089365 0.616305 -0.709191 -0.722677 0.255393 -0.687153 -0.530112 0.349626 -0.513158 0.266127 0.255266 0.258918 0.232078 0.238300 0.231507 0.242607 0.358450 0.280889 0.378938 0.358836 0.259242 0.233252 0.208475</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.275357 -0.057968 -0.021612 -0.326157 -0.279105 -0.064584 0.219297 0.013575 -0.059508 0.257550 0.203374 0.056828 0.089365 0.616305 -0.450273 -0.020791 0.255393 -0.444547 -0.249224 0.349626 0.187811</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">-1.08334585e+00 -1.91552622e+00 6.56819331e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.14764002e+02 -2.38572070e+01 2.13725891e+02 7.46536324e+00 -1.86594133e+00 9.76262292e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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