<?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">000292389</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.0797"
                        y3="-1.72752"
                        z3="-0.0231"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.74035"
                        y3="-1.85869"
                        z3="0.02744"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.87116"
                        y3="3.12489"
                        z3="-0.9580"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.71375"
                        y3="3.36413"
                        z3="0.59923"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.59701"
                        y3="-1.93146"
                        z3="0.07418"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.25439"
                        y3="0.42912"
                        z3="-0.00359"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.18377"
                        y3="0.41377"
                        z3="-0.0295"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0201"
                        y3="1.11974"
                        z3="-0.03227"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.24479"
                        y3="-0.98759"
                        z3="-0.01309"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1473"
                        y3="-1.05793"
                        z3="-0.00592"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51723"
                        y3="1.06882"
                        z3="0.04347"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.53276"
                        y3="0.99382"
                        z3="-0.04467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.40808"
                        y3="-1.7636"
                        z3="-0.00706"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.23335"
                        y3="-1.85257"
                        z3="0.02378"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.69224"
                        y3="0.33702"
                        z3="0.05409"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.62496"
                        y3="-1.07715"
                        z3="0.0241"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.63528"
                        y3="0.23158"
                        z3="-0.01424"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.01893"
                        y3="2.61438"
                        z3="-0.04475"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.58698"
                        y3="-1.26245"
                        z3="0.03292"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.56381"
                        y3="2.16433"
                        z3="0.08357"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.59572"
                        y3="2.08668"
                        z3="-0.09416"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.36714"
                        y3="-2.85271"
                        z3="-0.02127"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.17217"
                        y3="-2.94088"
                        z3="0.04009"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.65423"
                        y3="0.84106"
                        z3="0.09081"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.64242"
                        y3="0.6534"
                        z3="-0.0245"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.58009"
                        y3="-1.32719"
                        z3="0.0571"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.83749"
                        y3="4.12357"
                        z3="-1.00487"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C14H8O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</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/C14H8O5/c15-7-1-3-9-11(5-7)19-12-6-8(16)2-4-10(12)13(9)14(17)18/h1-6,15,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,12,13,14,16,19,6,7,9,10,8,18,2,5,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s2s13s15;s12;s3s4s8;s5s14s17;s11;s12;s13;s14;s15;s17;s2;s3;/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-15472.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=000292389.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">000292389</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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="27">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 10 11 11 12 12 13 13 14 14 15 15 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">9 10 16 26 18 27 18 19 8 9 11 8 10 12 18 13 14 15 20 17 21 16 22 19 23 16 24 19 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3802 1.3979 1.362 0.9943 1.3736 1.0003 1.2081 1.2122 1.4499 1.4168 1.4164 1.3611 1.4723 1.4685 1.4952 1.3984 1.3461 1.3843 1.0972 1.3407 1.0958 1.3975 1.09 1.4767 1.0901 1.4161 1.0867 1.4956 1.092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">9 16 18 8 8 9 8 8 10 6 6 7 1 1 6 1 1 7 6 6 15 7 7 17 9 9 16 10 10 19 11 11 16 2 2 13 12 12 19 3 3 4 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 26 27 9 11 11 10 12 12 7 18 18 6 13 13 7 14 14 15 20 20 17 21 21 16 22 22 19 23 23 16 24 24 13 15 15 19 25 25 4 8 8 14 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">118.9497 112.6441 112.3572 118.0487 124.6991 117.2505 119.8228 125.4845 114.6924 120.2939 116.9604 122.7401 122.809 113.8756 123.3148 120.0218 115.1945 124.7824 121.2172 119.3401 119.4392 122.0471 116.5639 121.3853 116.8647 121.5464 121.5883 120.2532 122.9834 116.7633 119.1725 120.4296 120.397 115.5504 122.2831 122.1663 122.828 122.5902 114.5817 119.7618 111.1092 129.1175 122.9182 121.7015 115.3802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">10 10 9 9 26 26 27 27 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 7 7 1 1 6 6 1 1 7 7 6 6 20 20 7 7 21 21 9 9 22 22 10 10 23 23 11 11 24 24 12 12 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">9 9 10 10 16 16 18 18 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 16 16 16 16 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">6 13 7 14 13 15 4 8 7 18 7 18 1 13 1 13 15 20 15 20 6 18 6 18 1 14 1 14 17 21 17 21 3 4 3 4 16 22 16 22 19 23 19 23 16 24 16 24 19 25 19 25 2 15 2 15 5 17 5 17 2 13 2 13 5 14 5 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-0.8454 178.8791 2.3315 -178.0695 -179.5554 0.2692 0.8923 -177.9846 1.8365 -179.0006 -177.6718 1.4911 -1.2423 179.0591 178.3029 -1.3956 -179.2992 1.3933 1.189 -178.1185 -0.3896 -179.5025 179.429 0.3161 -1.7358 178.7061 178.4268 -1.1313 -178.6596 2.0333 1.1672 -178.1399 135.8373 -42.906 -45.022 136.2347 -179.0382 0.6832 0.6847 -179.5939 -179.4899 0.3849 0.0873 179.9621 -0.3251 -179.9723 178.9817 -0.6654 -0.2013 179.9581 179.0728 -0.7679 -179.9153 0.2599 0.3635 -179.4614 -179.1627 0.912 0.9549 -178.9703 179.7523 -0.4346 -0.6004 179.2127 179.2054 -0.8684 -0.9422 178.984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8515 NPrTT= 44974 LenC2= 7537 LenP2D= 25446.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 3.59D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 152</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="75">0.00319 0.01080 0.01443 0.01653 0.01664 0.01740 0.01774 0.01861 0.01901 0.01928 0.01992 0.02001 0.02036 0.02045 0.02070 0.02096 0.02102 0.02116 0.02159 0.02195 0.02234 0.02359 0.03726 0.05744 0.14612 0.15686 0.15999 0.16000 0.16003 0.16033 0.16045 0.16413 0.22191 0.22435 0.22587 0.23180 0.23732 0.23960 0.24730 0.24987 0.24994 0.25031 0.25144 0.25248 0.26375 0.31165 0.31832 0.33095 0.33668 0.34085 0.34124 0.34611 0.34805 0.34915 0.35113 0.35246 0.37311 0.38992 0.41109 0.41499 0.43389 0.44509 0.45540 0.45701 0.47613 0.47859 0.48928 0.49368 0.50456 0.52089 0.53158 0.56884 0.60366 0.79031 1.02498</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.03359302D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00071992 0.00000204 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.63732 2.66793 2.63594 1.87028 2.64743 1.88401 2.37123 2.42713 2.75906 2.70910 2.70094 2.66247 2.77200 2.75550 2.83168 2.65022 2.60056 2.64609 2.06225 2.59853 2.06114 2.66062 2.06298 2.76592 2.06568 2.69051 2.07217 2.79751 2.06998 2.10465 1.94625 1.89406 2.06716 2.18424 2.03151 2.08233 2.18594 2.01431 2.09901 2.05107 2.13261 2.12039 2.01447 2.14830 2.09187 2.03158 2.15972 2.12184 2.08020 2.08086 2.12572 2.06191 2.09545 2.06870 2.10370 2.11078 2.10614 2.10528 2.07177 2.09213 2.09099 2.10003 2.03622 2.14309 2.10387 2.13734 2.11583 2.03002 2.10682 1.98162 2.19417 2.13997 2.12018 2.02302 -0.01571 3.13119 0.04015 -3.10786 -3.13599 0.00524 -0.01334 -3.12043 0.03540 -3.13908 -3.13228 -0.02359 -0.02211 3.11376 -3.13988 -0.00401 -3.11155 0.05577 0.00443 -3.11144 -0.01163 -3.11875 3.09048 -0.01664 -0.02623 3.12228 -3.13212 0.01639 -3.11053 0.04593 -0.00705 -3.13378 2.45824 -0.64681 -0.71692 2.46122 3.13832 -0.00479 0.00213 -3.14098 3.13536 -0.00318 -0.01293 3.13172 -0.00304 -3.13681 3.11281 -0.02096 -0.00517 3.13864 3.12128 -0.01810 3.14075 -0.00049 0.00068 -3.14056 3.13770 -0.00002 -0.00689 3.13858 -3.14026 0.00097 -0.00653 3.13469 -3.12878 0.00899 0.01070 -3.13472</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">0.00005 0.00005 0.00001 -0.00001 0.00017 -0.00001 0.00023 -0.00033 0.00006 0.00001 0.00001 -0.00020 -0.00002 -0.00005 0.00006 -0.00002 -0.00008 -0.00002 0.00000 -0.00007 0.00007 0.00000 0.00001 0.00014 0.00004 0.00004 0.00004 0.00018 0.00004 -0.00002 0.00002 -0.00002 -0.00005 0.00005 0.00000 0.00006 -0.00013 0.00007 0.00004 0.00007 -0.00011 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00003 -0.00004 0.00001 0.00005 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00006 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00011 -0.00011 0.00000 0.00006 0.00003 -0.00009 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00009 0.00005 0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00004 -0.00008 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00016 0.00022 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00018 -0.00022 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00004 0.00024 0.00011 0.00014 -0.00026 0.00008 -0.00029 -0.00005 -0.00037 -0.00004 -0.00012 -0.00041 -0.00035 -0.00016 -0.00018 0.00005 -0.00007 0.00003 0.00001 0.00000 0.00005 0.00002 -0.00004 -0.00013 -0.00009 -0.00021 -0.00007 -0.00032 -0.00010 -0.00005 0.00014 0.00015 -0.00015 -0.00001 0.00017 0.00002 -0.00033 0.00028 0.00030 0.00042 -0.00074 -0.00002 0.00026 -0.00024 -0.00011 0.00026 -0.00015 0.00005 0.00010 -0.00014 -0.00012 0.00023 -0.00010 0.00003 0.00008 -0.00011 -0.00012 0.00013 -0.00001 -0.00018 0.00019 -0.00001 -0.00002 -0.00015 0.00017 -0.00019 0.00016 0.00003 0.00032 -0.00062 0.00029 -0.00015 -0.00014 0.00027 -0.00032 -0.00022 0.00048 0.00023 0.00015 0.00010 -0.00032 -0.00012 -0.00015 -0.00064 0.00027 -0.00021 0.00015 0.00005 -0.00024 -0.00034 -0.00011 -0.00022 0.00031 0.00020 0.00032 0.00081 -0.00052 -0.00003 -0.00049 -0.00022 0.00028 0.00055 0.00034 -0.00018 -0.00047 -0.00099 -0.00373 -0.00352 -0.00420 -0.00399 0.00005 -0.00002 0.00015 0.00008 0.00155 0.00075 0.00128 0.00049 -0.00010 -0.00002 0.00002 0.00010 -0.00144 -0.00049 -0.00091 0.00003 0.00004 0.00009 0.00011 0.00015 0.00445 -0.00302 0.00523 -0.00224 -0.00007 -0.00011 -0.00014 -0.00019 -0.00423 0.00315 -0.00513 0.00225</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">0.00002 -0.00017 -0.00016 -0.00017 0.00047 -0.00010 0.00036 -0.00028 0.00042 0.00003 0.00010 0.00017 0.00040 0.00019 0.00036 -0.00004 -0.00003 -0.00007 0.00002 -0.00011 0.00008 0.00001 0.00006 0.00050 0.00016 0.00031 0.00013 0.00080 0.00018 0.00005 -0.00002 -0.00006 0.00006 0.00003 -0.00009 0.00008 0.00013 -0.00020 -0.00023 -0.00046 0.00071 0.00007 -0.00027 0.00021 -0.00001 -0.00010 0.00011 -0.00013 -0.00001 0.00014 0.00011 -0.00043 0.00032 0.00002 -0.00019 0.00017 0.00027 -0.00016 -0.00011 0.00028 -0.00022 -0.00006 0.00015 0.00013 -0.00028 0.00027 -0.00012 -0.00015 0.00007 0.00026 -0.00035 0.00032 0.00026 -0.00057 0.00072 0.00049 -0.00094 -0.00111 -0.00016 -0.00017 -0.00005 0.00041 -0.00020 0.00053 -0.00026 0.00047 -0.00015 0.00010 -0.00009 0.00016 -0.00011 -0.00003 -0.00017 -0.00009 -0.00003 -0.00077 0.00055 -0.00019 0.00060 0.00078 0.00007 0.00025 -0.00062 -0.00061 -0.00005 -0.00005 0.00379 0.00427 0.00452 0.00499 0.00019 0.00022 -0.00005 -0.00002 0.00008 0.00010 -0.00009 -0.00007 0.00007 0.00004 -0.00001 -0.00004 -0.00029 -0.00016 -0.00030 -0.00017 -0.00007 -0.00007 -0.00010 -0.00009 0.00126 -0.00024 0.00124 -0.00026 0.00006 0.00006 0.00009 0.00008 -0.00105 0.00044 -0.00118 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">0.00006 0.00008 -0.00005 -0.00003 0.00021 -0.00002 0.00007 -0.00033 0.00006 -0.00002 -0.00002 -0.00025 0.00005 0.00002 0.00018 0.00000 -0.00010 -0.00003 0.00003 -0.00011 0.00012 0.00002 0.00002 0.00038 0.00007 0.00010 0.00006 0.00049 0.00008 0.00001 0.00012 0.00009 -0.00009 0.00002 0.00008 0.00010 -0.00020 0.00009 0.00007 -0.00003 -0.00003 0.00004 -0.00001 -0.00004 -0.00011 0.00016 -0.00005 -0.00009 0.00009 0.00000 -0.00001 -0.00020 0.00022 0.00005 -0.00011 0.00006 0.00015 -0.00002 -0.00012 0.00010 -0.00004 -0.00007 0.00013 -0.00002 -0.00011 0.00009 0.00003 -0.00012 0.00039 -0.00036 -0.00005 0.00017 0.00012 -0.00030 0.00040 0.00026 -0.00046 -0.00088 -0.00001 -0.00007 -0.00037 0.00029 -0.00035 -0.00011 0.00001 0.00025 0.00001 0.00016 -0.00033 -0.00018 -0.00022 -0.00025 0.00014 0.00010 0.00029 0.00004 0.00003 -0.00022 0.00011 0.00057 0.00035 0.00080 -0.00028 -0.00079 -0.00053 -0.00104 0.00007 0.00075 0.00032 0.00100 0.00024 0.00020 0.00010 0.00006 0.00163 0.00086 0.00119 0.00042 -0.00003 0.00002 0.00001 0.00006 -0.00173 -0.00065 -0.00122 -0.00014 -0.00003 0.00002 0.00001 0.00006 0.00571 -0.00326 0.00647 -0.00250 0.00000 -0.00006 -0.00006 -0.00011 -0.00528 0.00358 -0.00631 0.00255</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.63738 2.66801 2.63590 1.87024 2.64764 1.88398 2.37130 2.42680 2.75912 2.70908 2.70092 2.66222 2.77205 2.75553 2.83186 2.65022 2.60047 2.64605 2.06229 2.59842 2.06126 2.66064 2.06300 2.76630 2.06575 2.69061 2.07223 2.79800 2.07006 2.10466 1.94637 1.89415 2.06707 2.18426 2.03159 2.08243 2.18574 2.01439 2.09908 2.05104 2.13259 2.12044 2.01447 2.14827 2.09175 2.03174 2.15967 2.12176 2.08029 2.08086 2.12572 2.06171 2.09567 2.06875 2.10359 2.11084 2.10629 2.10525 2.07164 2.09223 2.09096 2.09997 2.03635 2.14307 2.10377 2.13743 2.11586 2.02990 2.10721 1.98126 2.19411 2.14015 2.12030 2.02273 -0.01531 3.13145 0.03969 -3.10874 -3.13601 0.00518 -0.01371 -3.12013 0.03505 -3.13919 -3.13227 -0.02333 -0.02211 3.11391 -3.14021 -0.00419 -3.11177 0.05552 0.00457 -3.11133 -0.01134 -3.11871 3.09052 -0.01686 -0.02611 3.12284 -3.13177 0.01719 -3.11081 0.04514 -0.00758 -3.13482 2.45831 -0.64605 -0.71660 2.46222 3.13856 -0.00459 0.00222 -3.14092 3.13699 -0.00233 -0.01174 3.13213 -0.00307 -3.13679 3.11282 -0.02090 -0.00690 3.13799 3.12006 -0.01824 3.14073 -0.00047 0.00070 -3.14050 -3.13977 -0.00328 -0.00042 3.13608 -3.14026 0.00091 -0.00659 3.13458 -3.13406 0.01257 0.00439 -3.13217</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">0.000331 0.000072 0.005928 0.000720</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.117452e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 10 11 11 12 12 13 13 14 14 15 15 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">9 10 16 26 18 27 18 19 8 9 11 8 10 12 18 13 14 15 20 17 21 16 22 19 23 16 24 19 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3956 1.4118 1.3949 0.9897 1.401 0.997 1.2548 1.2844 1.46 1.4336 1.4293 1.4089 1.4669 1.4582 1.4985 1.4024 1.3762 1.4002 1.0913 1.3751 1.0907 1.4079 1.0917 1.4637 1.0931 1.4238 1.0965 1.4804 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =   -0.0001|-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 =    0.0002|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">9 16 18 8 8 9 8 8 10 6 6 7 1 1 6 1 1 7 6 6 15 7 7 17 9 9 16 10 10 19 11 11 16 2 2 13 12 12 19 3 3 4 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 26 27 9 11 11 10 12 12 7 18 18 6 13 13 7 14 14 15 20 20 17 21 21 16 22 22 19 23 23 16 24 24 13 15 15 19 25 25 4 8 8 14 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">120.5877 111.5122 108.5214 118.4395 125.148 116.3969 119.3086 125.2449 115.4112 120.2644 117.5177 122.1898 121.4896 115.4209 123.0888 119.8551 116.4012 123.7426 121.5726 119.1865 119.2247 121.795 118.1389 120.0606 118.5278 120.5332 120.9389 120.673 120.6234 118.7034 119.8704 119.805 120.323 116.6671 122.7898 120.5431 122.4605 121.2279 116.3115 120.7121 113.5384 125.7164 122.6115 121.4774 115.9107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">10 10 9 9 26 26 27 27 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 7 7 1 1 6 6 1 1 7 7 6 6 20 20 7 7 21 21 9 9 22 22 10 10 23 23 11 11 24 24 12 12 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 9 10 10 16 16 18 18 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 16 16 16 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">6 13 7 14 13 15 4 8 7 18 7 18 1 13 1 13 15 20 15 20 6 18 6 18 1 14 1 14 17 21 17 21 3 4 3 4 16 22 16 22 19 23 19 23 16 24 16 24 19 25 19 25 2 15 2 15 5 17 5 17 2 13 2 13 5 14 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.9001 179.404 2.3006 -178.067 -179.6792 0.3005 -0.7644 -178.7873 2.0285 -179.8562 -179.4667 -1.3513 -1.2669 178.4053 -179.9021 -0.2299 -178.2786 3.1956 0.2536 -178.2722 -0.6662 -178.6911 177.0715 -0.9534 -1.5026 178.8934 -179.4572 0.9388 -178.2202 2.6315 -0.4042 -179.5525 140.847 -37.0593 -41.0765 141.0172 179.8123 -0.2746 0.1218 -179.9651 179.6428 -0.1823 -0.7407 179.4342 -0.1745 -179.726 178.3508 -1.2008 -0.2962 179.8309 178.8361 -1.0369 179.9519 -0.0282 0.0391 -179.941 -180.2231 -0.0012 -0.3947 179.8272 -179.9236 0.0553 -0.3744 179.6045 -179.266 0.5149 0.6128</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.079698"
                                 y3="-1.727524"
                                 z3="-0.023099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.740352"
                                 y3="-1.85869"
                                 z3="0.027443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.871158"
                                 y3="3.124894"
                                 z3="-0.957996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.713746"
                                 y3="3.364129"
                                 z3="0.59923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.597013"
                                 y3="-1.931456"
                                 z3="0.074181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.254391"
                                 y3="0.429124"
                                 z3="-0.003588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.183767"
                                 y3="0.41377"
                                 z3="-0.029504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.020103"
                                 y3="1.119745"
                                 z3="-0.032268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.244788"
                                 y3="-0.987589"
                                 z3="-0.013088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.147298"
                                 y3="-1.057931"
                                 z3="-0.005921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.517234"
                                 y3="1.068824"
                                 z3="0.043472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.532755"
                                 y3="0.993823"
                                 z3="-0.044672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.408084"
                                 y3="-1.763597"
                                 z3="-0.007057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.233355"
                                 y3="-1.852572"
                                 z3="0.023778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.69224"
                                 y3="0.337022"
                                 z3="0.054086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.624963"
                                 y3="-1.077147"
                                 z3="0.0241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.635278"
                                 y3="0.231577"
                                 z3="-0.01424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.018926"
                                 y3="2.614377"
                                 z3="-0.044746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.58698"
                                 y3="-1.262451"
                                 z3="0.032922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.563815"
                                 y3="2.164334"
                                 z3="0.083571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.59572"
                                 y3="2.086677"
                                 z3="-0.09416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.367142"
                                 y3="-2.852706"
                                 z3="-0.021267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.172167"
                                 y3="-2.94088"
                                 z3="0.040087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.654231"
                                 y3="0.841061"
                                 z3="0.090807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.642415"
                                 y3="0.653401"
                                 z3="-0.024501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.580092"
                                 y3="-1.32719"
                                 z3="0.057099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.837494"
                                 y3="4.123573"
                                 z3="-1.00487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C14H8O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8O5/c15-7-1-3-9-11(5-7)19-12-6-8(16)2-4-10(12)13(9)14(17)18/h1-6,15,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,12,13,14,16,19,6,7,9,10,8,18,2,5,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s2s13s15;s12;s3s4s8;s5s14s17;s11;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6070397 0.2770021 0.1931912</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">1.13228 0.85933 0.94702 0.90448 0.99137 1.20547 1.26041 0.14355 0.36396 0.44555 1.13226 0.85947 0.94817 0.88777 0.98635 1.18508 1.30156 0.18932 0.40027 0.51466 1.13232 0.85941 0.95071 0.88613 1.20632 1.06233 1.19452 0.42841 0.27978 0.42102 1.13245 0.85920 0.97250 0.85237 1.09879 1.21158 1.09928 0.32256 0.31998 0.33337 1.13243 0.85923 0.97324 0.83588 1.16653 1.27194 0.96826 0.26924 0.36751 0.34921 1.17420 0.81383 0.74442 0.44152 0.92281 0.89869 0.83968 -0.12886 -0.16088 0.23994 1.17428 0.81375 0.75150 0.48137 0.94392 0.89823 0.78785 -0.13682 -0.15239 0.20867 1.17427 0.81373 0.75301 0.43133 0.94771 0.89047 0.79452 -0.13010 -0.05186 0.22356 1.17438 0.81370 0.77369 0.32363 0.82201 0.92049 0.81443 -0.00913 -0.01438 0.19266 1.17442 0.81368 0.77627 0.29783 0.81219 0.91114 0.82927 -0.02278 -0.03701 0.20684 1.17435 0.81396 0.75241 0.57048 0.91261 0.96809 0.74443 0.00635 0.15687 0.21536 1.17436 0.81393 0.75518 0.53279 0.90535 0.96753 0.75598 -0.02275 0.13889 0.22591 1.17423 0.81406 0.74244 0.56959 0.89713 0.95265 0.82137 0.12193 0.18932 0.23825 1.17427 0.81398 0.74384 0.58959 0.90755 0.94956 0.80079 0.12138 0.20484 0.24444 1.17426 0.81410 0.74142 0.54718 0.94407 0.89724 0.81977 0.20259 0.04456 0.27277 1.17444 0.81397 0.78137 0.30430 0.83722 0.91384 0.79235 -0.06548 -0.08857 0.19126 1.17442 0.81391 0.75700 0.57836 0.96135 0.91255 0.73483 0.13511 0.07567 0.23246 1.17452 0.81373 0.80211 0.24357 0.77769 0.93235 0.77497 0.13963 0.16356 0.10277 1.17449 0.81393 0.78911 0.32657 0.89583 0.91073 0.72510 0.05739 0.00966 0.16849 0.50901 0.21878 0.51056 0.22904 0.50550 0.19650 0.50748 0.20281 0.51602 0.24791 0.51202 0.23295 0.47867 0.15443 0.46616 0.14386</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.3466 4.2196 -0.9849</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6847</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.6552 -105.3934 -111.6385</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.8132 -0.3727 -5.3986</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5738 1.8356 -4.4095 -14.8132 -0.3727 -5.3986</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">257.5219 44.5394 6.7159 -18.1131 83.3002 2.3000 -8.8558 -4.2824 -26.2357 -4.5539</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4133.8986 -1762.5634 -159.8984 -341.4246 9.2955 -124.1134 -99.5298 -29.7371 27.4935 -1263.3216 -819.3567 -363.1731 12.1093 -9.6123 3.1133</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.075208"
                                 y3="-1.721694"
                                 z3="-0.005505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.821667"
                                 y3="-1.89202"
                                 z3="0.061996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.943851"
                                 y3="3.20123"
                                 z3="-0.930162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.81188"
                                 y3="3.359585"
                                 z3="0.561542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.699013"
                                 y3="-1.9845"
                                 z3="0.036409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.267148"
                                 y3="0.439861"
                                 z3="-0.003525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.22003"
                                 y3="0.405831"
                                 z3="-0.058549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.01503"
                                 y3="1.135915"
                                 z3="-0.060339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.265797"
                                 y3="-0.993676"
                                 z3="0.008927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.17168"
                                 y3="-1.059573"
                                 z3="-0.01392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.547841"
                                 y3="1.074242"
                                 z3="0.011106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.556775"
                                 y3="0.988291"
                                 z3="-0.051168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.43999"
                                 y3="-1.760277"
                                 z3="0.029357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.290191"
                                 y3="-1.860816"
                                 z3="0.013549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.734154"
                                 y3="0.330627"
                                 z3="0.03096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.679188"
                                 y3="-1.092033"
                                 z3="0.040698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.687466"
                                 y3="0.206637"
                                 z3="-0.013564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.0106"
                                 y3="2.634078"
                                 z3="-0.075733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.630349"
                                 y3="-1.272357"
                                 z3="0.015447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.601715"
                                 y3="2.164024"
                                 z3="0.031202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.644708"
                                 y3="2.074729"
                                 z3="-0.090779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.390297"
                                 y3="-2.850796"
                                 z3="0.037685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.194817"
                                 y3="-2.9495"
                                 z3="0.037252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.701164"
                                 y3="0.847416"
                                 z3="0.046378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.687229"
                                 y3="0.654171"
                                 z3="-0.00557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.646963"
                                 y3="-1.345884"
                                 z3="0.073931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.848275"
                                 y3="4.193084"
                                 z3="-0.897825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C14H8O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8O5/c15-7-1-3-9-11(5-7)19-12-6-8(16)2-4-10(12)13(9)14(17)18/h1-6,15,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,12,13,14,16,19,6,7,9,10,8,18,2,5,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s2s13s15;s12;s3s4s8;s5s14s17;s11;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.749994 0.000000 5.111619 7.756724 0.000000 5.165619 6.626258 2.309296 0.000000 4.781633 9.521164 6.475130 7.694476 0.000000 2.468409 4.251655 3.656820 3.008547 6.440047 0.000000 2.491348 6.465040 2.941129 3.638383 4.222088 2.488019 0.000000 2.859559 5.707626 2.425866 2.452596 5.629036 1.460034 1.408918 0.000000 1.395607 3.667977 4.833391 4.411610 6.046606 1.433592 2.853508 2.486055 0.000000 1.411808 6.051358 4.364155 4.877973 3.646931 2.862916 1.466880 2.481967 2.438474 0.000000 3.732486 3.737858 4.195471 2.922214 7.865968 1.429276 3.827333 2.564608 2.433090 4.288196 0.000000 3.778020 7.921515 2.875978 4.164887 3.665289 3.863344 1.458150 2.546045 4.306258 2.472574 5.105720 0.000000 2.365354 2.385541 6.081744 5.398792 7.142528 2.493441 4.253880 3.797775 1.402436 3.679269 2.836629 5.703400 0.000000 2.369563 7.112091 5.322361 6.097190 2.412104 4.236515 2.507615 3.763271 3.660191 1.376158 5.658721 2.862283 4.731276 0.000000 4.195383 2.474633 5.572059 4.242144 8.745179 2.469664 4.955563 3.835779 2.801259 5.099203 1.400248 6.325745 2.459013 6.410574 0.000000 3.658863 1.394881 6.383350 5.320679 8.425602 2.857725 5.124039 4.315229 2.415603 4.851283 2.444088 6.574452 1.407938 6.018741 1.423755 0.000000 4.228030 8.764441 4.163552 5.524124 2.413878 4.960110 2.475873 3.788474 5.096672 2.816464 6.295427 1.375085 6.435551 2.495491 7.422789 7.480446 0.000000 4.356816 6.606882 1.400959 1.254803 6.597294 2.529568 2.545550 1.498461 3.839698 3.878745 2.979634 3.049693 5.022284 5.050314 4.379740 5.230295 4.424028 0.000000 3.732759 8.474828 5.303247 6.441002 1.284380 5.188210 2.937929 4.344657 4.904074 2.468034 6.608826 2.503503 6.089932 1.463663 7.536956 7.311804 1.480381 5.340885 0.000000 4.635017 4.623919 3.817205 2.216785 8.397077 2.180599 4.207734 2.812959 3.428738 4.963075 1.091298 5.291422 3.927633 6.334855 2.154939 3.429715 6.586893 2.635576 7.116711 0.000000 4.670978 8.456074 2.206011 3.744914 4.551229 4.240639 2.194531 2.792401 4.971629 3.464039 5.289038 1.090710 6.369918 3.952857 6.614120 7.073706 2.140811 2.713624 3.490810 5.248600 0.000000 2.576116 2.613695 6.977127 6.429204 7.142044 3.477296 4.863059 4.657153 2.171226 3.987333 3.928289 6.262588 1.091682 4.784099 3.453615 2.180481 6.803656 5.979938 6.224158 5.019279 7.044755 0.000000 2.581153 7.095769 6.350771 7.008542 2.683696 4.845063 3.495374 4.631588 3.975160 2.149710 6.219646 3.955380 4.784951 1.093111 6.775838 6.160693 3.491673 6.004413 2.207721 7.011054 5.045956 4.586177 0.000000 5.291738 2.742130 6.193566 4.658638 9.817494 3.458476 5.938564 4.726215 3.897791 6.174993 2.165524 7.259961 3.451559 7.497642 1.096548 2.192243 8.413282 5.020803 8.597005 2.478179 7.448956 4.360844 7.872180 0.000000 5.322174 9.844123 4.621175 6.154761 2.639031 5.958232 3.476485 4.697288 6.176902 3.911019 7.247274 2.156977 7.525160 3.474380 8.427675 8.546829 1.095388 5.098485 2.197487 7.443770 2.489405 7.897977 4.381825 9.390525 0.000000 5.584980 0.989707 8.069899 6.764409 10.365735 4.730504 7.088134 6.183487 4.395781 6.825216 3.932622 8.530260 3.233942 7.954069 2.543890 1.984360 9.463062 6.901528 9.277787 4.647022 8.971038 3.587750 8.004152 2.388694 10.526256 0.000000 6.052574 8.372454 0.996973 2.362327 7.339177 4.400167 3.896905 3.277494 5.673974 5.336317 4.699674 3.729142 6.864027 6.289629 6.064641 7.022194 4.973398 1.960613 6.200407 4.108845 2.892391 7.808955 7.328305 6.548380 5.296942 8.591426 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5973150 0.2681547 0.1875711</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= 198 199 199 199 199 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8515 NPrTT= 44974 LenC2= 7517 LenP2D= 25274.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 3.76D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 198 199 199 199 199 MxSgAt= 27 MxSgA2= 27.</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">-912.893711136484</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.900125016511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006413880027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.685672079656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.214452936854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.594098181915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.091573897741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.594053427975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044753940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.296757751981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.297295675994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.895004461538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.598246709556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.478919537874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.416084923664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.654538775407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.175619237533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.093432652005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.438893876598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.225334768656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131902116651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.245805259502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020470490846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.258197810264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012392550762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260718857368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002521047104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260872060719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153203351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260918652279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046591560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260921715405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003063126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260922387089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000671684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260922527729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260922544259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260922549576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260922549870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260922549937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.260922549928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-913.260922550</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.101397316323e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.803628930341e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.645965726479e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148384 IEndB=      148384 NGot=   402653184 MDV=   175201620</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201620 LenY=   175158743</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.49693345e+00 1.66011749e+00 -3.87498004e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231140 0.000071366 -0.000472519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028680276 -0.011934028 0.000351376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019957355 0.008492394 -0.023280665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046084670 0.034405831 0.041966962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.079121517 -0.052186332 0.003091221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003030391 0.003911592 0.003043699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036205617 -0.018893339 -0.002539497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028197454 0.015475054 0.001515924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009879055 -0.013097342 0.000515968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011080060 0.010900271 -0.000122036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002744190 0.014723703 -0.001194387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028494610 0.020533624 0.000872098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003224820 0.005425555 -0.000298949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029053070 -0.006598632 0.000563301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002538499 -0.003521384 -0.000201692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004753234 0.003896343 -0.000063310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022628207 -0.019849134 0.000824604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032418214 -0.029760608 -0.025615041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074050893 0.048998568 -0.003163794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130476 -0.003649091 0.000216855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001590685 -0.003174159 0.000331849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000205701 -0.000285969 0.000107924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003163116 -0.001543689 -0.000052382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005954463 0.002741138 0.000223196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002062211 0.002513107 0.000124156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003789068 -0.002771284 -0.000133407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002560521 -0.004823554 0.003388546</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079121517</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020272738</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">-913.278158304958</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278285950721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127645763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278283560130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002390591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278285402709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001842579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278286107455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000704747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278287319553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001212098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278287445532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278287446296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278287446467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278287446474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278287446465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-913.278287446</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.091347355419e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.769930862580e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.629671837568e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148384 IEndB=      148384 NGot=   402653184 MDV=   175201620</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201620 LenY=   175158743</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-18.847332 -18.839168 -18.826994 -18.796632 -18.735944 -10.071176 -10.009021 -10.007395 -10.001270 -9.978005 -9.976817 -9.967890 -9.959295 -9.941980 -9.940087 -9.933918 -9.932428 -9.922896 -9.913378 -1.047432 -1.034406 -1.006957 -0.964974 -0.922965 -0.822131 -0.810453 -0.758855 -0.730222 -0.701860 -0.692786 -0.656771 -0.621733 -0.606847 -0.577179 -0.563836 -0.555513 -0.515998 -0.503879 -0.480153 -0.464573 -0.458220 -0.443970 -0.435078 -0.434139 -0.424715 -0.414258 -0.407660 -0.401156 -0.386711 -0.384277 -0.374195 -0.366867 -0.356913 -0.346785 -0.337862 -0.337392 -0.331160 -0.316418 -0.315540 -0.300457 -0.265859 -0.264079 -0.255801 -0.229613 -0.202415 -0.190762 -0.146006 -0.081181 -0.067612 -0.052847 -0.042096 0.001148 0.005232 0.020002 0.042200 0.073628 0.075725 0.100061 0.107166 0.113161 0.125075 0.130284 0.134930 0.149488 0.151292 0.161292 0.170682 0.174651 0.186087 0.191202 0.202632 0.211839 0.221847 0.227142 0.236194 0.250357 0.257541 0.259666 0.265648 0.276962 0.284111 0.294222 0.299441 0.308143 0.309734 0.322644 0.329511 0.332052 0.332894 0.342623 0.348377 0.356084 0.359567 0.363087 0.373919 0.376496 0.378763 0.390702 0.405527 0.407292 0.412054 0.418893 0.429887 0.438073 0.440285 0.447819 0.461480 0.468998 0.483759 0.498472 0.502073 0.510321 0.524974 0.532720 0.545046 0.574655 0.589031 0.595956 0.605004 0.607602 0.637760 0.656960 0.670708 0.676348 0.689442 0.697427 0.705206 0.724839 0.741531 0.758958 0.772548 0.781712 0.802683 0.822564 0.830488 0.839154 0.848624 0.867119 0.885675 0.897446 0.930714 0.935800 0.959345 0.962392 0.978103 0.992796 0.997680 1.011626 1.033919 1.053518 1.063462 1.075447 1.126758 1.144593 1.200947 1.218913 1.223731 1.236164 1.307530 1.341858 1.397719 1.439349 1.566227 1.674101 1.679895 1.712777 1.769808 22.205057 22.411363 22.463539 22.487206 22.532608 22.545972 22.555135 22.560738 22.662197 22.674395 22.685435 22.728692 22.745340 22.768142 41.420469 41.481887 41.514102 41.520717 41.572936</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">29.114655 29.115903 29.116578 29.116797 29.117682 15.956013 15.954302 15.957058 15.954586 15.953448 15.956585 15.953203 15.952893 15.953973 15.954243 15.952625 15.953638 15.953826 15.952396 2.502514 2.549303 2.588978 2.851568 2.590705 1.623864 1.618709 1.652507 1.697450 1.767414 1.753773 1.796365 1.741275 1.689619 1.679564 1.659008 1.789542 1.628301 1.418960 1.680222 1.655421 1.654331 2.066757 1.618095 1.467390 1.481179 1.615203 1.494855 1.461256 1.392188 1.692030 1.618683 2.238256 1.398871 1.887839 1.834445 1.927626 1.881224 1.914743 1.687320 2.346661 1.240772 2.228083 1.766369 1.600212 1.783972 2.393546 1.874725 1.965231 1.618691 1.792456 1.693904 1.913580 1.538794 1.660287 2.432592 1.621611 1.924403 1.952038 2.002648 2.048748 1.351358 1.789026 1.799463 1.859027 1.832049 1.804369 1.808312 1.859144 1.719310 1.346246 1.708816 1.646096 1.145677 1.199638 1.578336 1.789277 1.479298 1.772014 1.508161 1.604948 1.976073 1.371248 1.560122 1.710120 1.718661 1.416352 1.891271 1.665913 1.632312 1.541006 1.587439 2.117472 2.382118 2.170766 1.641024 1.838303 2.157247 2.279370 1.941112 1.622421 2.244459 2.080673 1.965723 1.978429 2.049339 2.058599 1.973091 2.106504 2.219543 2.391908 2.136584 2.120841 2.296586 1.741802 2.540703 2.591971 2.536432 3.084833 2.375984 2.551001 3.229923 2.660982 2.647378 2.500548 2.545075 2.211147 2.308842 2.112728 2.617309 2.681111 2.595608 2.511324 2.548366 2.692687 2.491516 2.448967 2.920111 2.851153 2.578550 2.610338 2.744896 2.677627 2.809570 2.899221 2.847327 2.888285 2.875245 2.972930 2.947417 2.793662 2.679056 2.873313 3.064020 2.983247 2.689724 3.129759 2.751976 2.968385 2.743946 2.937064 3.043503 3.105974 4.599154 5.140553 5.202025 5.152773 5.391800 57.412329 57.408128 57.409038 57.401326 57.400977 57.400380 57.393498 57.407355 57.405223 57.400163 57.405017 57.398698 57.384524 57.384522 105.855474 105.845821 105.841609 105.842737 105.842385</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.091347355419D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2100.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T02:54:16.000+02:00</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.253425 -0.404904 -0.420953 -0.202087 -0.193464 0.214654 0.229629 0.153359 0.188528 0.238162 -0.314901 -0.247158 -0.520971 -0.550230 -0.457960 0.345291 -0.375660 0.075090 0.128707 0.272211 0.260399 0.298003 0.289715 0.236066 0.255029 0.366895 0.389974</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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                                rows="206">1.13229 0.85935 0.94601 0.90774 0.98086 1.20819 1.25721 0.15464 0.37192 0.44886 1.13231 0.85943 0.95049 0.89684 0.97938 1.17231 1.30315 0.19702 0.39963 0.51991 1.13238 0.85935 0.95472 0.89868 1.19338 1.04978 1.19816 0.42456 0.26731 0.43993 1.13255 0.85913 0.97569 0.87379 1.08358 1.21919 1.06840 0.32434 0.35331 0.34687 1.13257 0.85912 0.97767 0.87090 1.13206 1.25718 0.96025 0.29765 0.39177 0.36402 1.17424 0.81385 0.74412 0.46559 0.91654 0.89273 0.82842 -0.13312 -0.16880 0.23929 1.17433 0.81377 0.75213 0.49270 0.93397 0.89665 0.77750 -0.14001 -0.16776 0.21586 1.17433 0.81379 0.75084 0.47214 0.93150 0.88071 0.78726 -0.12651 -0.06291 0.23014 1.17442 0.81373 0.77238 0.34563 0.81342 0.91066 0.81333 -0.01584 -0.01294 0.19455 1.17445 0.81372 0.77324 0.33675 0.80028 0.90528 0.82552 -0.01483 -0.03316 0.20936 1.17437 0.81397 0.75367 0.57762 0.90211 0.97101 0.73865 0.00577 0.16280 0.21710 1.17437 0.81396 0.75433 0.55535 0.89825 0.96793 0.75181 -0.02098 0.14960 0.23063 1.17424 0.81408 0.74260 0.57047 0.89153 0.95329 0.81819 0.11464 0.18330 0.24015 1.17431 0.81401 0.74550 0.58624 0.89778 0.94855 0.79441 0.11517 0.19497 0.24487 1.17430 0.81412 0.74185 0.55672 0.93813 0.89248 0.81076 0.19355 0.03093 0.27365 1.17449 0.81400 0.77868 0.33097 0.82794 0.90391 0.78816 -0.05398 -0.08391 0.19560 1.17445 0.81395 0.75821 0.58113 0.95471 0.90962 0.72553 0.13584 0.06934 0.23299 1.17462 0.81376 0.79956 0.29218 0.76962 0.91479 0.75696 0.12871 0.15453 0.11368 1.17455 0.81397 0.78665 0.34315 0.88076 0.90170 0.72010 0.03991 -0.00714 0.18684 0.50963 0.20879 0.51149 0.22002 0.50477 0.20046 0.50581 0.20779 0.51180 0.25637 0.50989 0.23400 0.48162 0.15183 0.46956 0.13943</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O C C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.267065 -0.410453 -0.418240 -0.236834 -0.243192 0.227126 0.250850 0.148723 0.190654 0.209377 -0.317080 -0.275255 -0.502502 -0.515817 -0.426496 0.324146 -0.355759 0.081592 0.159497 0.281582 0.268486 0.294769 0.286391 0.231829 0.256106 0.366552 0.391009</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.63501744e+00 1.72830154e+00 -3.37387179e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.6975 4.3929 -0.8576</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0554</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.1921 -106.3532 -112.3256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.3336 -1.1378 -4.8469</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4315 2.2704 -3.7019 -16.3336 -1.1378 -4.8469</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">276.6836 48.4044 8.5974 -16.3572 92.9196 3.6556 -7.7716 -4.6338 -22.2687 -4.8458</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4348.5011 -1791.4387 -157.7398 -386.8253 -13.2162 -142.6025 -81.7482 -38.7605 35.8125 -1325.0160 -850.6511 -374.4453 13.0476 -18.6874 2.2658</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">-913.2782874</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.599E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.724E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0643006,1.6880086,-2.7523092,-12.1436313,-0.8459533,-3.6035334</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H8O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.6350174 1.7283015 -0.3373872</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.07520775"
                        y3="-1.7216936"
                        z3="-0.00550483">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018560 -0.000042154 -0.000007344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000029011 0.000034477 0.000001963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000134439 -0.000006557 -0.000152412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000197124 0.000095461 0.000104518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000271533 0.000201878 0.000378072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000079002 0.000001798 -0.000032329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000107184 0.000026945 0.000025041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000188294 -0.000145675 -0.000021524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012574 -0.000002704 -0.000028320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000077868 -0.000074943 0.000096294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022564 0.000015709 0.000012500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000038351 -0.000041047 -0.000041721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000135 0.000085144 -0.000006473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000165349 0.000155128 0.000307778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000106945 0.000013488 -0.000005734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000035521 -0.000110123 0.000001112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000158594 0.000190878 0.000383407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000112361 -0.000020345 0.000094100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000482361 -0.000404590 -0.001058745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000022974 -0.000002734 -0.000000639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000036509 0.000068720 -0.000037840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000027461 -0.000013151 -0.000005197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012105 -0.000033855 -0.000008778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000035054 0.000013177 0.000004495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000036659 0.000016695 -0.000008195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004892 -0.000016217 -0.000003044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006107 -0.000005403 0.000009015</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.82166707"
                        y3="-1.89201979"
                        z3="0.06199555"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.94385088"
                        y3="3.20123036"
                        z3="-0.93016154"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.81188036"
                        y3="3.35958493"
                        z3="0.56154247"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.69901342"
                        y3="-1.98449979"
                        z3="0.03640943"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.26714777"
                        y3="0.43986102"
                        z3="-0.00352507"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22002955"
                        y3="0.40583125"
                        z3="-0.05854934"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.01502984"
                        y3="1.13591479"
                        z3="-0.06033949"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26579661"
                        y3="-0.99367607"
                        z3="0.00892714"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17167962"
                        y3="-1.05957271"
                        z3="-0.01392035"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.54784129"
                        y3="1.07424218"
                        z3="0.01110555"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.55677494"
                        y3="0.98829132"
                        z3="-0.05116829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.43999035"
                        y3="-1.7602772"
                        z3="0.0293565"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.29019059"
                        y3="-1.86081567"
                        z3="0.01354859"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73415403"
                        y3="0.33062742"
                        z3="0.03096001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.67918771"
                        y3="-1.09203256"
                        z3="0.04069758"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.68746613"
                        y3="0.20663714"
                        z3="-0.01356351"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.01059995"
                        y3="2.63407771"
                        z3="-0.07573333"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.63034858"
                        y3="-1.2723571"
                        z3="0.01544702"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.60171482"
                        y3="2.16402396"
                        z3="0.03120169"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6447079"
                        y3="2.07472881"
                        z3="-0.09077948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.39029694"
                        y3="-2.85079625"
                        z3="0.0376854"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.19481749"
                        y3="-2.94949987"
                        z3="0.03725224"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.70116397"
                        y3="0.84741647"
                        z3="0.04637848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.68722865"
                        y3="0.6541708"
                        z3="-0.00556982"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.64696299"
                        y3="-1.34588389"
                        z3="0.07393124"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.84827504"
                        y3="4.19308432"
                        z3="-0.89782485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H8O5/c15-7-1-3-9-11(5-7)19-12-6-8(16)2-4-10(12)13(9)14(17)18/h1-6,15,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,12,13,14,16,19,6,7,9,10,8,18,2,5,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s2s13s15;s12;s3s4s8;s5s14s17;s11;s12;s13;s14;s15;s17;s2;s3;/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">000292389</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H8O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.07521"
                        y3="-1.72169"
                        z3="-0.00551"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.82167"
                        y3="-1.89202"
                        z3="0.0620"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.94385"
                        y3="3.20123"
                        z3="-0.93016"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.81188"
                        y3="3.35959"
                        z3="0.56154"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.69901"
                        y3="-1.9845"
                        z3="0.03641"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.26715"
                        y3="0.43986"
                        z3="-0.00353"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22003"
                        y3="0.40583"
                        z3="-0.05855"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.01503"
                        y3="1.13592"
                        z3="-0.06034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2658"
                        y3="-0.99368"
                        z3="0.00893"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17168"
                        y3="-1.05957"
                        z3="-0.01392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.54784"
                        y3="1.07424"
                        z3="0.01111"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.55678"
                        y3="0.98829"
                        z3="-0.05117"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.43999"
                        y3="-1.76028"
                        z3="0.02936"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.29019"
                        y3="-1.86082"
                        z3="0.01355"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73415"
                        y3="0.33063"
                        z3="0.03096"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.67919"
                        y3="-1.09203"
                        z3="0.0407"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.68747"
                        y3="0.20664"
                        z3="-0.01356"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.0106"
                        y3="2.63408"
                        z3="-0.07573"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.63035"
                        y3="-1.27236"
                        z3="0.01545"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.60172"
                        y3="2.16402"
                        z3="0.0312"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.64471"
                        y3="2.07473"
                        z3="-0.09078"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3903"
                        y3="-2.8508"
                        z3="0.03769"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.19482"
                        y3="-2.9495"
                        z3="0.03725"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.70116"
                        y3="0.84742"
                        z3="0.04638"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.68723"
                        y3="0.65417"
                        z3="-0.00557"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.64696"
                        y3="-1.34588"
                        z3="0.07393"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.84828"
                        y3="4.19308"
                        z3="-0.89783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C14H8O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</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/C14H8O5/c15-7-1-3-9-11(5-7)19-12-6-8(16)2-4-10(12)13(9)14(17)18/h1-6,15,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,12,13,14,16,19,6,7,9,10,8,18,2,5,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s2s13s15;s12;s3s4s8;s5s14s17;s11;s12;s13;s14;s15;s17;s2;s3;/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-16018.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=000292389-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">000292389</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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="27">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.001084 0.000175 0.006254 0.001774</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.410987e-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">1317.8459990785</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.075208"
                                 y3="-1.721694"
                                 z3="-0.005505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.821667"
                                 y3="-1.89202"
                                 z3="0.061996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.943851"
                                 y3="3.20123"
                                 z3="-0.930162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.81188"
                                 y3="3.359585"
                                 z3="0.561542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.699013"
                                 y3="-1.9845"
                                 z3="0.036409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.267148"
                                 y3="0.439861"
                                 z3="-0.003525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.22003"
                                 y3="0.405831"
                                 z3="-0.058549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.01503"
                                 y3="1.135915"
                                 z3="-0.060339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.265797"
                                 y3="-0.993676"
                                 z3="0.008927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.17168"
                                 y3="-1.059573"
                                 z3="-0.01392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.547841"
                                 y3="1.074242"
                                 z3="0.011106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.556775"
                                 y3="0.988291"
                                 z3="-0.051168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.43999"
                                 y3="-1.760277"
                                 z3="0.029357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.290191"
                                 y3="-1.860816"
                                 z3="0.013549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.734154"
                                 y3="0.330627"
                                 z3="0.03096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.679188"
                                 y3="-1.092033"
                                 z3="0.040698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.687466"
                                 y3="0.206637"
                                 z3="-0.013564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.0106"
                                 y3="2.634078"
                                 z3="-0.075733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.630349"
                                 y3="-1.272357"
                                 z3="0.015447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.601715"
                                 y3="2.164024"
                                 z3="0.031202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.644708"
                                 y3="2.074729"
                                 z3="-0.090779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.390297"
                                 y3="-2.850796"
                                 z3="0.037685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.194817"
                                 y3="-2.9495"
                                 z3="0.037252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.701164"
                                 y3="0.847416"
                                 z3="0.046378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.687229"
                                 y3="0.654171"
                                 z3="-0.00557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.646963"
                                 y3="-1.345884"
                                 z3="0.073931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.848275"
                                 y3="4.193084"
                                 z3="-0.897825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C14H8O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8O5/c15-7-1-3-9-11(5-7)19-12-6-8(16)2-4-10(12)13(9)14(17)18/h1-6,15,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,12,13,14,16,19,6,7,9,10,8,18,2,5,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s2s13s15;s12;s3s4s8;s5s14s17;s11;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.749994 0.000000 5.111619 7.756724 0.000000 5.165619 6.626258 2.309296 0.000000 4.781633 9.521164 6.475129 7.694475 0.000000 2.468409 4.251655 3.656820 3.008547 6.440046 0.000000 2.491349 6.465041 2.941129 3.638383 4.222087 2.488019 0.000000 2.859559 5.707626 2.425866 2.452595 5.629036 1.460034 1.408918 0.000000 1.395608 3.667976 4.833391 4.411610 6.046606 1.433592 2.853508 2.486056 0.000000 1.411809 6.051358 4.364155 4.877973 3.646930 2.862917 1.466880 2.481967 2.438475 0.000000 3.732485 3.737858 4.195471 2.922214 7.865967 1.429275 3.827333 2.564608 2.433090 4.288197 0.000000 3.778020 7.921515 2.875979 4.164887 3.665288 3.863345 1.458150 2.546045 4.306258 2.472574 5.105719 0.000000 2.365354 2.385541 6.081744 5.398792 7.142527 2.493441 4.253880 3.797775 1.402435 3.679269 2.836629 5.703400 0.000000 2.369563 7.112091 5.322361 6.097190 2.412104 4.236516 2.507615 3.763272 3.660192 1.376158 5.658721 2.862283 4.731276 0.000000 4.195383 2.474633 5.572060 4.242144 8.745179 2.469664 4.955563 3.835780 2.801259 5.099204 1.400249 6.325745 2.459013 6.410574 0.000000 3.658863 1.394880 6.383351 5.320680 8.425602 2.857725 5.124040 4.315230 2.415603 4.851284 2.444089 6.574452 1.407938 6.018742 1.423755 0.000000 4.228030 8.764440 4.163552 5.524124 2.413878 4.960110 2.475872 3.788474 5.096673 2.816464 6.295427 1.375085 6.435550 2.495491 7.422789 7.480446 0.000000 4.356817 6.606883 1.400959 1.254803 6.597294 2.529568 2.545551 1.498461 3.839699 3.878745 2.979634 3.049694 5.022284 5.050315 4.379740 5.230296 4.424028 0.000000 3.732760 8.474829 5.303247 6.441002 1.284379 5.188210 2.937929 4.344658 4.904075 2.468034 6.608826 2.503503 6.089932 1.463664 7.536956 7.311805 1.480381 5.340885 0.000000 4.635018 4.623919 3.817205 2.216785 8.397077 2.180599 4.207735 2.812960 3.428738 4.963076 1.091298 5.291422 3.927632 6.334855 2.154939 3.429715 6.586893 2.635576 7.116712 0.000000 4.670979 8.456074 2.206011 3.744914 4.551229 4.240640 2.194531 2.792401 4.971630 3.464039 5.289038 1.090710 6.369918 3.952857 6.614121 7.073707 2.140812 2.713625 3.490810 5.248601 0.000000 2.576116 2.613695 6.977126 6.429204 7.142044 3.477296 4.863059 4.657153 2.171226 3.987333 3.928288 6.262588 1.091682 4.784100 3.453614 2.180481 6.803655 5.979938 6.224158 5.019279 7.044755 0.000000 2.581153 7.095768 6.350770 7.008542 2.683696 4.845063 3.495373 4.631588 3.975160 2.149710 6.219645 3.955380 4.784950 1.093111 6.775837 6.160692 3.491674 6.004413 2.207722 7.011054 5.045956 4.586176 0.000000 5.291738 2.742130 6.193566 4.658639 9.817493 3.458476 5.938564 4.726215 3.897790 6.174993 2.165524 7.259961 3.451559 7.497642 1.096548 2.192243 8.413281 5.020803 8.597005 2.478179 7.448956 4.360843 7.872179 0.000000 5.322174 9.844123 4.621175 6.154761 2.639031 5.958233 3.476485 4.697289 6.176903 3.911019 7.247274 2.156977 7.525160 3.474380 8.427675 8.546830 1.095389 5.098485 2.197487 7.443770 2.489405 7.897977 4.381826 9.390525 0.000000 5.584980 0.989707 8.069899 6.764409 10.365735 4.730504 7.088134 6.183488 4.395781 6.825217 3.932622 8.530260 3.233943 7.954069 2.543890 1.984360 9.463062 6.901528 9.277788 4.647022 8.971038 3.587750 8.004152 2.388694 10.526256 0.000000 6.052574 8.372454 0.996973 2.362327 7.339177 4.400167 3.896905 3.277493 5.673974 5.336317 4.699674 3.729142 6.864027 6.289629 6.064641 7.022194 4.973398 1.960612 6.200407 4.108845 2.892390 7.808955 7.328305 6.548380 5.296942 8.591426 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H8O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.0331"
                                 y3="-1.763015"
                                 z3="0.047084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.781367"
                                 y3="-1.88936"
                                 z3="0.068188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.046886"
                                 y3="3.182208"
                                 z3="0.759162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.733328"
                                 y3="3.299045"
                                 z3="-0.707138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.73705"
                                 y3="-2.074016"
                                 z3="-0.066729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.205151"
                                 y3="0.408366"
                                 z3="-0.019595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.282197"
                                 y3="0.352163"
                                 z3="-0.006157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.084116"
                                 y3="1.093522"
                                 z3="-0.012389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.217078"
                                 y3="-1.024498"
                                 z3="0.024478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.219722"
                                 y3="-1.113319"
                                 z3="0.007883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.480072"
                                 y3="1.054197"
                                 z3="-0.037154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.623855"
                                 y3="0.920762"
                                 z3="-0.059547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.398383"
                                 y3="-1.779772"
                                 z3="0.054543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.330231"
                                 y3="-1.925941"
                                 z3="-0.007242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.673275"
                                 y3="0.322032"
                                 z3="-0.007211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.63145"
                                 y3="-1.100383"
                                 z3="0.03822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.746541"
                                 y3="0.127196"
                                 z3="-0.08578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.072409"
                                 y3="2.591313"
                                 z3="-0.055653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.675452"
                                 y3="-1.351166"
                                 z3="-0.05545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.524362"
                                 y3="2.142825"
                                 z3="-0.099282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.722364"
                                 y3="2.007004"
                                 z3="-0.064336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.35878"
                                 y3="-2.870211"
                                 z3="0.088375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.224541"
                                 y3="-3.013729"
                                 z3="0.013657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.635659"
                                 y3="0.847264"
                                 z3="-0.026326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.750043"
                                 y3="0.564257"
                                 z3="-0.128652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.601736"
                                 y3="-1.336056"
                                 z3="0.048952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.959794"
                                 y3="4.172915"
                                 z3="0.689385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C14H8O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H8O5/c15-7-1-3-9-11(5-7)19-12-6-8(16)2-4-10(12)13(9)14(17)18/h1-6,15,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,12,13,14,16,19,6,7,9,10,8,18,2,5,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s2s13s15;s12;s3s4s8;s5s14s17;s11;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5973150 0.2681547 0.1875710</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= 8515 NPrTT= 44974 LenC2= 7517 LenP2D= 25274.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 3.76D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 198 199 199 199 199 MxSgAt= 27 MxSgA2= 27.</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">-912.895182937091</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.872857947722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022324989369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.709271635614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.163586312107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.317963168889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.391308466726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.317976383082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013214193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.990350015186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.327626367896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.563309574083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.572959558898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.358978582554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.204330991529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.631300625448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.272322042894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.993777184824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.362476559376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.235076278401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241299093576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.249921991992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014845713591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.273637062693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023715070702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.277621291902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003984229209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278159603519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000538311617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278263188384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103584865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278279086190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015897806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278286165901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007079711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278287745839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001579938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278287979142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278287995725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278288000068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278288000383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278288000411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.278288000426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-913.278288000</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.091347355951e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.769930838207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.629671815533e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886669.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148720 IEndB=      148720 NGot=   402653184 MDV=   175201284</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201284 LenY=   175158407</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652704 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=231746164.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 1.10D-14 1.19D-09 XBig12= 4.29D+03 5.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.10D-14 1.19D-09 XBig12= 1.56D+03 6.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 7.97D+00 2.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 7.68D-03 8.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 2.15D-06 1.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 4.41D-10 2.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 6.89D-14 5.65D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.10D-14 1.19D-09 XBig12= 1.96D-16 1.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 424 with 84 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 213.02 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">378.842 -30.668 191.834 1.060 -1.333 68.374</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1293.157 -272.233 471.933 10.695 -9.603 113.120</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">PT1816S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T03:01:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.84733 -18.83917 -18.82699 -18.79663 -18.73594 -10.07118 -10.00902 -10.00740 -10.00127 -9.97801 -9.97682 -9.96789 -9.95929 -9.94198 -9.94009 -9.93392 -9.93243 -9.92290 -9.91338 -1.04743 -1.03441 -1.00696 -0.96497 -0.92297 -0.82213 -0.81045 -0.75885 -0.73022 -0.70186 -0.69279 -0.65677 -0.62173 -0.60685 -0.57718 -0.56384 -0.55551 -0.51600 -0.50388 -0.48015 -0.46457 -0.45822 -0.44397 -0.43508 -0.43414 -0.42471 -0.41426 -0.40766 -0.40116 -0.38671 -0.38428 -0.37420 -0.36687 -0.35691 -0.34678 -0.33786 -0.33739 -0.33116 -0.31642 -0.31554 -0.30046 -0.26586 -0.26408 -0.25580 -0.22961 -0.20242 -0.19076</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.14601 -0.08118 -0.06761 -0.05285 -0.04210 0.00115 0.00523 0.02000 0.04220 0.07363 0.07573 0.10006 0.10716 0.11316 0.12508 0.13028 0.13493 0.14949 0.15129 0.16129 0.17068 0.17464 0.18609 0.19120 0.20263 0.21183 0.22185 0.22714 0.23618 0.25037 0.25754 0.25965 0.26563 0.27696 0.28411 0.29422 0.29945 0.30814 0.30974 0.32265 0.32951 0.33206 0.33288 0.34261 0.34837 0.35609 0.35957 0.36309 0.37392 0.37649 0.37874 0.39071 0.40554 0.40729 0.41205 0.41889 0.42988 0.43807 0.44028 0.44783 0.46148 0.46900 0.48376 0.49847 0.50207 0.51032 0.52497 0.53273 0.54504 0.57466 0.58903 0.59595 0.60501 0.60761 0.63776 0.65696 0.67071 0.67635 0.68944 0.69743 0.70520 0.72485 0.74153 0.75896 0.77254 0.78171 0.80266 0.82257 0.83049 0.83915 0.84863 0.86712 0.88567 0.89745 0.93071 0.93580 0.95934 0.96239 0.97809 0.99279 0.99768 1.01162 1.03392 1.05350 1.06345 1.07545 1.12675 1.14459 1.20094 1.21890 1.22373 1.23615 1.30753 1.34186 1.39772 1.43935 1.56622 1.67410 1.67990 1.71278 1.76981 22.20506 22.41136 22.46354 22.48720 22.53261 22.54597 22.55513 22.56074 22.66220 22.67440 22.68544 22.72869 22.74534 22.76814 41.42047 41.48189 41.51410 41.52072 41.57294</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O C C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.267077 -0.410456 -0.418214 -0.236818 -0.243189 0.227124 0.250791 0.148709 0.190722 0.209385 -0.317107 -0.275207 -0.502515 -0.515812 -0.426529 0.324168 -0.355745 0.081550 0.159493 0.281581 0.268487 0.294766 0.286394 0.231831 0.256104 0.366552 0.391012</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.267077 -0.043904 -0.027202 -0.236818 -0.243189 0.227124 0.250791 0.148709 0.190722 0.209385 -0.035526 -0.006720 -0.207749 -0.229418 -0.194698 0.324168 -0.099641 0.081550 0.159493</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.61284889e+00 1.76593361e+00 3.14327498e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.78841734e+02 -3.06684266e+01 1.91833746e+02 1.06008693e+00 -1.33258373e+00 6.83741768e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.1022 -0.0003 0.0002 0.0008 3.9759 4.8047 52.6197 54.8673 69.5696</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        <array dataType="xsd:double" id="a1.42" size="3">0.000022445 -0.000117371 -0.000022075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000153421 0.000189738 0.000399741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000099465 -0.000033362 0.000108080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000486060 -0.000392968 -0.001084487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000013995 -0.000000759 -0.000009360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000039488 0.000070182 -0.000053626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000027035 -0.000013568 0.000002536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000011062 -0.000032418 0.000000229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000035987 0.000017000 0.000002513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000039336 0.000017037 -0.000004595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000006162 -0.000018736 0.000003262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000013425 -0.000003176 0.000004845</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.821667"
                        y3="-1.89202"
                        z3="0.061996"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.943851"
                        y3="3.20123"
                        z3="-0.930162"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.81188"
                        y3="3.359585"
                        z3="0.561542"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.699013"
                        y3="-1.9845"
                        z3="0.036409"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.267148"
                        y3="0.439861"
                        z3="-0.003525"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22003"
                        y3="0.405831"
                        z3="-0.058549"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.01503"
                        y3="1.135915"
                        z3="-0.060339"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.265797"
                        y3="-0.993676"
                        z3="0.008927"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17168"
                        y3="-1.059573"
                        z3="-0.01392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.547841"
                        y3="1.074242"
                        z3="0.011106"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.556775"
                        y3="0.988291"
                        z3="-0.051168"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.43999"
                        y3="-1.760277"
                        z3="0.029357"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.290191"
                        y3="-1.860816"
                        z3="0.013549"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.734154"
                        y3="0.330627"
                        z3="0.03096"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.679188"
                        y3="-1.092033"
                        z3="0.040698"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.687466"
                        y3="0.206637"
                        z3="-0.013564"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.0106"
                        y3="2.634078"
                        z3="-0.075733"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.630349"
                        y3="-1.272357"
                        z3="0.015447"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.601715"
                        y3="2.164024"
                        z3="0.031202"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.644708"
                        y3="2.074729"
                        z3="-0.090779"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.390297"
                        y3="-2.850796"
                        z3="0.037685"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.194817"
                        y3="-2.9495"
                        z3="0.037252"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.701164"
                        y3="0.847416"
                        z3="0.046378"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.687229"
                        y3="0.654171"
                        z3="-0.00557"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.646963"
                        y3="-1.345884"
                        z3="0.073931"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.848275"
                        y3="4.193084"
                        z3="-0.897825"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H8O5/c15-7-1-3-9-11(5-7)19-12-6-8(16)2-4-10(12)13(9)14(17)18/h1-6,15,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,11,12,13,14,16,19,6,7,9,10,8,18,2,5,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s2s13s15;s12;s3s4s8;s5s14s17;s11;s12;s13;s14;s15;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
