<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074974</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.2159"
                        y3="1.5720"
                        z3="-1.2058"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.0725"
                        y3="1.5312"
                        z3="0.0029"/>
                  <atom elementType="O" id="a3" x3="3.3123" y3="1.7112" z3="1.0609"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.3758"
                        y3="-0.7213"
                        z3="-0.0204"/>
                  <atom elementType="C" id="a5" x3="0.6453" y3="0.0465" z3="0.0200"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1196"
                        y3="-1.1441"
                        z3="0.0046"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.0472"
                        y3="-0.0377"
                        z3="0.0291"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5213"
                        y3="-1.0598"
                        z3="-0.0045"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0142"
                        y3="1.2865"
                        z3="0.0260"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5400"
                        y3="-2.3840"
                        z3="-0.0013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1599"
                        y3="0.1806"
                        z3="0.0016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4078"
                        y3="1.3515"
                        z3="0.0168"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6858"
                        y3="-1.2782"
                        z3="0.0230"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9336"
                        y3="-2.4490"
                        z3="0.0079"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9035"
                        y3="1.1449"
                        z3="0.0460"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6126"
                        y3="0.2500"
                        z3="-0.0069"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.1113"
                        y3="-1.9748"
                        z3="-0.0162"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5364"
                        y3="2.2242"
                        z3="0.0380"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0275"
                        y3="-3.3123"
                        z3="-0.0131"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8642"
                        y3="2.3374"
                        z3="0.0221"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.7710"
                        y3="-1.3451"
                        z3="0.0302"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.4312"
                        y3="-3.4144"
                        z3="0.0033"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.7909"
                        y3="2.3666"
                        z3="-1.1879"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.0528"
                        y3="1.5671"
                        z3="-0.0024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 8 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H8O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-6,13,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,12,9,8,6,11,5,7,16,15,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s9s11;s7;s10s13;s1s3s7;s2s4s11;s8;s9;s10;s12;s13;s14;s1;s2;/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-7010.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=000074974.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000074974</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 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="24">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 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="24">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="24">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">15 23 16 24 15 16 6 7 9 8 10 13 15 11 17 12 18 14 19 12 16 20 14 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.359 0.981 1.3613 0.981 1.232 1.2353 1.4152 1.4045 1.4045 1.4043 1.4044 1.3952 1.4602 1.3951 1.0888 1.3951 1.0875 1.3951 1.0881 1.3917 1.4544 1.0864 1.3917 1.0873 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">15 16 6 6 7 5 5 8 5 5 13 6 6 11 5 5 12 6 6 14 8 8 12 9 9 11 7 7 14 10 10 13 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">23 24 7 9 9 8 10 10 13 15 15 11 17 17 12 18 18 14 19 19 12 16 16 11 20 20 14 21 21 13 22 22 3 7 7 4 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">111.8688 111.8401 119.2836 119.2757 121.4407 119.279 119.2701 121.4508 120.6733 122.4724 116.8543 120.6797 119.3746 119.9457 120.674 121.5735 117.7524 120.6796 120.5499 118.7705 120.0462 119.9735 119.9803 120.0453 117.5081 122.4466 120.0424 120.7637 119.1938 120.051 119.9357 120.0133 122.5506 112.2512 125.1982 122.0976 112.4776 125.4248</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">23 23 24 24 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 5 5 13 13 6 6 17 17 5 5 18 18 6 6 19 19 8 8 16 16 8 8 12 12 7 7 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">15 15 16 16 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 16 16 16 16 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">3 7 4 11 8 10 8 10 13 15 13 15 12 18 12 18 11 17 11 17 14 19 14 19 14 21 14 21 1 3 1 3 12 16 12 16 11 20 11 20 13 22 13 22 9 20 9 20 2 4 2 4 10 22 10 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-0.074 179.9827 -0.0184 -179.9658 -179.9999 -0.0025 0.0072 -179.9954 0.0048 -179.9568 179.9976 0.0359 -0.0069 179.9859 -179.9997 -0.0069 -0.005 -179.9909 179.9977 0.0117 0.0023 179.9996 179.9997 -0.003 -0.0069 -179.9895 179.9568 -0.0258 -90.098 89.9605 89.939 -90.0025 0.0023 -179.9507 179.9882 0.0352 0.0043 179.9968 -179.9887 0.0037 -0.0044 179.9936 179.9982 -0.0038 -0.002 -179.9941 179.9511 -0.041 179.8974 -0.0479 -0.0557 179.9991 0.0067 -179.9913 179.9896 -0.0084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">129</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6328 NPrTT= 33256 LenC2= 5741 LenP2D= 19727.</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= 176 RedAO= T EigKep= 3.84D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 6 out of a maximum of 129</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="66">0.01187 0.01369 0.01638 0.01856 0.01920 0.01982 0.01999 0.02002 0.02080 0.02090 0.02092 0.02092 0.02098 0.02166 0.02168 0.02171 0.02178 0.02180 0.02204 0.02236 0.05305 0.12658 0.15788 0.16000 0.16000 0.16001 0.16006 0.16071 0.16382 0.21464 0.22107 0.22441 0.23294 0.23754 0.24412 0.24819 0.24953 0.25011 0.25090 0.25234 0.29107 0.34781 0.34975 0.35045 0.35126 0.35164 0.35273 0.35704 0.36937 0.38690 0.41418 0.41890 0.42266 0.43838 0.44914 0.45434 0.45745 0.45867 0.46345 0.46986 0.51027 0.51479 0.52132 0.52999 0.85208 0.89554</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.32966970D-07.</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">0.00240115 0.00000700 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000598 0.00000278 0.00000278</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="119">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="119">2.64745 1.88580 2.65349 1.87979 2.36290 2.37236 2.74085 2.71831 2.71356 2.69930 2.71040 2.64388 2.84159 2.64737 2.07111 2.63009 2.06995 2.63537 2.07101 2.71260 2.81031 2.06514 2.70031 2.06938 2.06831 1.90787 1.89707 2.06651 2.07355 2.14312 2.07847 2.08719 2.11752 2.10564 2.09627 2.08081 2.10933 2.09708 2.07677 2.11213 2.08313 2.08792 2.10409 2.07440 2.10469 2.09580 2.06188 2.12550 2.09707 2.11458 2.07153 2.10515 2.09268 2.08535 2.09778 2.10308 2.08232 2.12978 1.94717 2.20622 2.12095 1.96336 2.19887 0.00736 -3.12822 0.00156 -3.14088 -3.14007 0.00078 0.00390 -3.13844 -0.00123 -3.10959 3.13789 0.02953 -0.00328 3.13523 3.14080 -0.00388 -0.00203 3.14066 3.14033 -0.00017 0.00082 3.14116 -3.14153 -0.00120 0.00010 -3.14057 3.10875 -0.03192 -1.59251 1.55541 1.58185 -1.55342 -0.00056 -3.14141 3.13995 -0.00090 0.00071 3.14086 -3.13778 0.00237 -0.00199 3.14085 3.14089 0.00054 0.00126 -3.13893 -3.14111 0.00189 -3.14109 -0.00040 0.00126 -3.14123 0.00154 -3.14129 -3.14097 -0.00062</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="119">0.00020 -0.00011 0.00024 -0.00009 -0.00025 -0.00019 -0.00003 0.00009 -0.00004 0.00004 0.00001 0.00008 -0.00017 0.00006 0.00000 0.00015 -0.00001 0.00007 0.00000 -0.00007 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00007 0.00006 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00010 -0.00008 -0.00001 0.00006 -0.00005 -0.00006 0.00003 0.00003 0.00004 -0.00012 0.00008 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00015 0.00012 0.00000 -0.00004 0.00004 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00003 -0.00008 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="119">0.00000 -0.00024 0.00002 -0.00028 -0.00039 -0.00036 -0.00034 -0.00010 -0.00028 -0.00014 -0.00022 0.00005 -0.00061 0.00001 -0.00009 0.00026 -0.00012 0.00008 -0.00007 -0.00027 -0.00045 -0.00014 -0.00021 -0.00010 -0.00010 0.00038 0.00007 0.00012 0.00005 -0.00017 0.00012 0.00002 -0.00014 -0.00012 0.00022 -0.00008 -0.00003 -0.00012 0.00015 -0.00014 0.00042 -0.00029 -0.00003 0.00027 -0.00025 -0.00011 0.00022 -0.00012 0.00010 -0.00058 0.00048 0.00001 0.00013 -0.00015 -0.00001 -0.00009 0.00010 -0.00002 -0.00009 0.00016 -0.00007 0.00001 0.00006 -0.00071 -0.00001 0.00012 -0.00018 -0.00001 -0.00006 -0.00001 -0.00007 0.00012 -0.00066 0.00013 -0.00066 -0.00001 0.00008 -0.00001 0.00008 0.00000 0.00002 0.00005 0.00008 0.00005 -0.00006 -0.00001 -0.00011 -0.00017 -0.00008 0.00062 0.00070 -0.00073 0.00000 -0.00151 -0.00078 0.00004 0.00004 0.00001 0.00001 0.00005 0.00004 -0.00005 -0.00005 -0.00009 -0.00003 0.00002 0.00007 -0.00006 -0.00006 -0.00006 -0.00006 0.00018 -0.00014 0.00018 -0.00014 0.00015 0.00010 0.00007 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="119">0.00057 -0.00012 0.00065 -0.00004 -0.00018 -0.00011 0.00000 0.00029 0.00002 0.00015 0.00012 0.00010 -0.00027 0.00014 0.00004 0.00019 0.00002 0.00010 0.00004 -0.00004 -0.00004 0.00008 0.00014 0.00009 0.00007 -0.00025 -0.00032 0.00013 -0.00007 -0.00006 0.00006 0.00003 -0.00008 -0.00023 0.00010 0.00014 0.00007 -0.00015 0.00007 -0.00003 0.00043 -0.00040 -0.00007 0.00024 -0.00017 -0.00020 0.00004 0.00016 0.00017 -0.00048 0.00030 0.00012 -0.00004 -0.00008 0.00002 -0.00012 0.00009 0.00013 -0.00071 0.00059 0.00000 -0.00024 0.00025 0.00009 0.00030 -0.00164 0.00178 0.00003 0.00010 0.00020 0.00027 -0.00010 -0.00047 -0.00028 -0.00065 -0.00022 -0.00035 -0.00004 -0.00017 -0.00004 -0.00001 -0.00011 -0.00008 0.00007 0.00006 0.00014 0.00013 -0.00006 -0.00004 0.00030 0.00033 -0.00507 -0.00484 -0.00543 -0.00520 -0.00011 -0.00003 -0.00014 -0.00006 0.00008 0.00006 0.00020 0.00019 -0.00023 -0.00007 -0.00022 -0.00006 0.00009 0.00011 0.00001 0.00003 -0.00173 0.00187 -0.00166 0.00195 0.00024 0.00007 0.00021 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="119">0.00057 -0.00036 0.00067 -0.00033 -0.00057 -0.00047 -0.00034 0.00019 -0.00025 0.00000 -0.00010 0.00015 -0.00088 0.00016 -0.00005 0.00045 -0.00010 0.00017 -0.00003 -0.00031 -0.00049 -0.00006 -0.00007 -0.00001 -0.00003 0.00013 -0.00025 0.00025 -0.00002 -0.00023 0.00017 0.00005 -0.00023 -0.00035 0.00032 0.00006 0.00004 -0.00027 0.00022 -0.00016 0.00085 -0.00068 -0.00010 0.00052 -0.00042 -0.00031 0.00026 0.00004 0.00027 -0.00105 0.00078 0.00014 0.00009 -0.00023 0.00001 -0.00020 0.00019 0.00009 -0.00082 0.00073 -0.00007 -0.00023 0.00030 -0.00061 0.00029 -0.00152 0.00160 0.00002 0.00004 0.00019 0.00020 0.00002 -0.00114 -0.00015 -0.00131 -0.00023 -0.00026 -0.00005 -0.00009 -0.00004 0.00001 -0.00006 -0.00001 0.00011 0.00000 0.00013 0.00002 -0.00023 -0.00012 0.00092 0.00103 -0.00580 -0.00484 -0.00693 -0.00598 -0.00007 0.00001 -0.00012 -0.00004 0.00012 0.00010 0.00016 0.00014 -0.00032 -0.00010 -0.00021 0.00002 0.00003 0.00005 -0.00005 -0.00003 -0.00156 0.00173 -0.00148 0.00181 0.00039 0.00017 0.00027 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="119">2.64802 1.88544 2.65416 1.87947 2.36233 2.37189 2.74052 2.71850 2.71331 2.69930 2.71030 2.64403 2.84071 2.64752 2.07106 2.63054 2.06984 2.63554 2.07098 2.71228 2.80982 2.06508 2.70024 2.06937 2.06828 1.90800 1.89683 2.06676 2.07353 2.14289 2.07865 2.08725 2.11729 2.10528 2.09660 2.08087 2.10938 2.09682 2.07699 2.11197 2.08397 2.08724 2.10400 2.07492 2.10427 2.09550 2.06215 2.12554 2.09734 2.11353 2.07232 2.10529 2.09278 2.08512 2.09779 2.10288 2.08251 2.12987 1.94635 2.20695 2.12088 1.96313 2.19917 0.00675 -3.12793 0.00004 -3.13928 -3.14005 0.00082 0.00408 -3.13824 -0.00120 -3.11072 3.13774 0.02822 -0.00350 3.13496 3.14074 -0.00398 -0.00207 3.14067 3.14027 -0.00018 0.00094 3.14115 -3.14140 -0.00118 -0.00014 -3.14069 3.10967 -0.03089 -1.59831 1.55057 1.57491 -1.55940 -0.00063 -3.14140 3.13983 -0.00094 0.00083 3.14096 -3.13763 0.00250 -0.00231 3.14075 3.14068 0.00056 0.00128 -3.13888 -3.14117 0.00185 3.14054 0.00133 -0.00022 -3.13942 0.00193 -3.14112 -3.14070 -0.00056</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">0.000254 0.000061 0.009933 0.002402</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.628124e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">15 23 16 24 15 16 6 7 9 8 10 13 15 11 17 12 18 14 19 12 16 20 14 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.401 0.9979 1.4042 0.9947 1.2504 1.2554 1.4504 1.4385 1.436 1.4284 1.4343 1.3991 1.5037 1.4009 1.096 1.3918 1.0954 1.3946 1.0959 1.4354 1.4872 1.0928 1.4289 1.0951 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-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 =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">15 16 6 6 7 5 5 8 5 5 13 6 6 11 5 5 12 6 6 14 8 8 12 9 9 11 7 7 14 10 10 13 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">23 24 7 9 9 8 10 10 13 15 15 11 17 17 12 18 18 14 19 19 12 16 16 11 20 20 14 21 21 13 22 22 3 7 7 4 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">109.3131 108.6943 118.4023 118.8058 122.7918 119.0877 119.5873 121.3249 120.644 120.1075 119.2215 120.8559 120.1541 118.99 121.0163 119.3544 119.6291 120.5557 118.8544 120.5898 120.0808 118.1372 121.782 120.1531 121.1567 118.6902 120.6164 119.9019 119.4817 120.1941 120.4978 119.308 122.0273 111.5648 126.4069 121.5215 112.4925 125.986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">23 23 24 24 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 5 5 13 13 6 6 17 17 5 5 18 18 6 6 19 19 8 8 16 16 8 8 12 12 7 7 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">15 15 16 16 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 16 16 16 16 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">3 7 4 11 8 10 8 10 13 15 13 15 12 18 12 18 11 17 11 17 14 19 14 19 14 21 14 21 1 3 1 3 12 16 12 16 11 20 11 20 13 22 13 22 9 20 9 20 2 4 2 4 10 22 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">0.4219 -179.2338 0.0895 -179.9593 -179.9128 0.0445 0.2232 -179.8195 -0.0704 -178.1662 179.7879 1.6921 -0.1879 179.6352 179.9544 -0.2226 -0.116 179.9465 179.9275 -0.01 0.0472 179.975 -179.9965 -0.0687 0.0055 -179.9415 178.1181 -1.829 -91.244 89.1187 90.6332 -89.0042 -0.0323 -179.9895 179.9058 -0.0513 0.0408 179.9582 -179.7818 0.1356 -0.1139 179.9577 179.9596 0.0311 0.0719 -179.8475 -179.9725 0.1081 180.0287 -0.0227 0.0723 -179.9791 0.0882 -179.9825 -179.9645</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.2159"
                                 y3="1.5720"
                                 z3="-1.2058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.0725"
                                 y3="1.5312"
                                 z3="0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.3123" y3="1.7112" z3="1.0609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.3758"
                                 y3="-0.7213"
                                 z3="-0.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.6453" y3="0.0465" z3="0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.1196"
                                 y3="-1.1441"
                                 z3="0.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.0472"
                                 y3="-0.0377"
                                 z3="0.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5213"
                                 y3="-1.0598"
                                 z3="-0.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0142"
                                 y3="1.2865"
                                 z3="0.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.5400"
                                 y3="-2.3840"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.1599"
                                 y3="0.1806"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4078"
                                 y3="1.3515"
                                 z3="0.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6858"
                                 y3="-1.2782"
                                 z3="0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.9336"
                                 y3="-2.4490"
                                 z3="0.0079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.9035"
                                 y3="1.1449"
                                 z3="0.0460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6126"
                                 y3="0.2500"
                                 z3="-0.0069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.1113"
                                 y3="-1.9748"
                                 z3="-0.0162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5364"
                                 y3="2.2242"
                                 z3="0.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.0275"
                                 y3="-3.3123"
                                 z3="-0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.8642"
                                 y3="2.3374"
                                 z3="0.0221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.7710"
                                 y3="-1.3451"
                                 z3="0.0302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.4312"
                                 y3="-3.4144"
                                 z3="0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.7909"
                                 y3="2.3666"
                                 z3="-1.1879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.0528"
                                 y3="1.5671"
                                 z3="-0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-6,13,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,12,9,8,6,11,5,7,16,15,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s9s11;s7;s10s13;s1s3s7;s2s4s11;s8;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 7.388058 0.000000 2.273015 7.462375 0.000000 8.018623 2.272947 8.135917 0.000000 3.230746 4.945934 3.311735 5.079625 0.000000 4.468538 4.773118 4.587641 4.277221 1.415216 0.000000 2.341361 6.317663 2.392434 6.459465 1.404456 2.433052 0.000000 5.550726 3.636201 5.672496 2.874544 2.432829 1.404262 3.712144 0.000000 3.468773 4.065736 3.509557 4.801767 1.404484 2.432978 2.450079 2.788800 0.000000 4.925566 6.050121 5.058120 5.189415 2.432873 1.404443 2.788853 2.449995 3.712203 0.000000 5.682696 2.341401 5.780123 2.392513 2.808464 2.432625 4.212850 1.395148 2.414050 3.723794 0.000000 4.787690 2.670789 4.847564 3.620346 2.432746 2.808492 3.723849 2.414064 1.395145 4.212863 1.391723 0.000000 3.148745 7.318999 3.225872 7.083658 2.432792 2.808663 1.395237 4.212855 3.723935 2.414092 5.060570 4.865483 0.000000 4.391560 7.205224 4.507426 6.541733 2.808449 2.432777 2.414068 3.723757 4.212863 1.395145 4.865345 5.060517 1.391692 0.000000 1.359048 6.986821 1.232005 7.515006 2.511300 3.792146 1.460164 4.943896 2.921202 4.247529 5.154597 4.316346 2.432969 3.722670 0.000000 7.057865 1.361278 7.157482 1.235346 4.262845 3.760944 5.667222 2.467614 3.744849 4.917527 1.454382 2.464753 6.481214 6.168075 6.577477 0.000000 6.509531 4.017301 6.645463 2.588289 3.418451 2.158093 4.587759 1.088789 3.877588 2.682733 2.156021 3.400040 4.847572 4.072673 5.906320 2.683975 0.000000 3.025248 4.660841 3.002518 5.727922 2.180495 3.431748 2.720071 3.875641 1.087468 4.608369 3.383439 2.131189 4.109374 4.877691 2.601560 4.594963 4.964358 0.000000 5.983190 6.310450 6.127258 5.061724 3.425681 2.170227 3.876747 2.702826 4.598985 1.088088 4.092395 4.863862 3.391292 2.142811 5.334874 5.054005 2.476114 5.565377 0.000000 5.282139 2.350939 5.316708 3.957978 3.397914 3.894198 4.576046 3.414565 2.127653 5.298334 2.177073 1.086429 5.811632 6.110083 4.914630 2.723047 4.319444 2.403320 5.940860 0.000000 3.216412 8.354301 3.257870 8.170804 3.421499 3.895873 2.163512 5.300098 4.610106 3.394063 6.124063 5.838818 1.087284 2.143626 2.636836 7.554023 5.916091 4.816908 4.277891 6.731742 0.000000 5.190555 8.170500 5.307224 7.320423 3.894553 3.414798 3.398562 4.600702 5.298958 2.153690 5.831143 6.119796 2.151409 1.086105 4.583896 7.067917 4.765200 5.948553 2.460874 7.178720 2.465317 0.000000 0.980987 7.996809 2.390755 8.808699 4.091049 5.388792 3.209710 6.431184 4.137506 5.877463 6.450235 5.432146 3.996510 5.298066 1.950010 7.790158 7.420013 3.480643 6.943359 5.783175 3.906518 6.057037 0.000000 8.355812 0.980971 8.433639 2.386509 5.897548 5.629131 7.279174 4.401375 5.046487 6.847671 3.208001 3.651421 8.245138 8.058471 7.967641 1.951653 4.604093 5.627839 7.004449 3.280416 9.292008 8.990308 8.958551 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0790176 0.3198952 0.2574779</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-10.03701 -9.93494 -9.93423 -9.93072 -9.93035 -9.92639 -9.92450 -9.92186 -9.92083 -9.91782 -9.91732 -1.04800 -1.03655 -0.95889 -0.94668 -0.83247 -0.78404 -0.74008 -0.71709 -0.68709 -0.63321 -0.62730 -0.58321 -0.56538 -0.55586 -0.50786 -0.48877 -0.47187 -0.45408 -0.43731 -0.42441 -0.41642 -0.41554 -0.40379 -0.40012 -0.39276 -0.37475 -0.37460 -0.36330 -0.35245 -0.33666 -0.32258 -0.31510 -0.31375 -0.29226 -0.28458 -0.27854 -0.24893 -0.24408 -0.23498 -0.21128</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.10373 -0.07360 -0.05970 -0.03257 -0.01038 0.03245 0.03921 0.06131 0.09487 0.09709 0.11361 0.12416 0.12855 0.13485 0.15375 0.16381 0.18328 0.18657 0.19504 0.20570 0.21843 0.22713 0.23440 0.23641 0.24359 0.25475 0.27238 0.27390 0.27846 0.29508 0.29757 0.30538 0.32016 0.32837 0.33432 0.34050 0.35104 0.36123 0.36242 0.36999 0.37704 0.39049 0.39195 0.39827 0.40201 0.40724 0.41840 0.43375 0.44161 0.45568 0.46527 0.47121 0.48350 0.49759 0.51308 0.51571 0.54140 0.56566 0.58350 0.58539 0.59238 0.60864 0.61969 0.64324 0.64893 0.65898 0.66713 0.67828 0.69075 0.70656 0.73346 0.76407 0.77973 0.78038 0.79846 0.80576 0.82878 0.83676 0.84991 0.86963 0.87294 0.91477 0.94649 0.95420 0.97484 0.98779 0.99785 1.03544 1.06303 1.07207 1.07865 1.12571 1.16122 1.18176 1.19170 1.26227 1.28742 1.35653 1.44219 1.45882 1.57855 1.63399 1.65084 1.72526 22.23299 22.44251 22.49719 22.50832 22.56954 22.59755 22.60969 22.67898 22.70241 22.75314 22.77469 22.81800 41.44599 41.46109 41.51506 41.54853</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            dictRef="x:label"
                            size="176">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">1.13232 0.85940 0.95544 0.86615 1.19163 1.13193 1.14682 0.41822 0.34383 0.33706 1.13227 0.85946 0.94885 0.87230 1.07796 1.13482 1.26862 0.28067 0.34026 0.51320 1.13252 0.85916 0.97720 0.85217 1.08789 1.15177 1.14508 0.35971 0.35162 0.29100 1.13248 0.85920 0.97232 0.85090 1.21741 1.15403 1.02204 0.34641 0.31675 0.37381 1.17427 0.81369 0.75869 0.43393 0.92724 0.94249 0.78144 -0.07447 -0.15994 0.20378 1.17426 0.81373 0.75891 0.37007 0.93922 0.93353 0.78383 -0.18408 -0.23649 0.20638 1.17421 0.81380 0.75975 0.34311 0.92751 0.91704 0.81501 -0.20552 -0.05816 0.20843 1.17434 0.81382 0.75126 0.61276 0.93735 0.95539 0.73281 0.14880 0.23629 0.21092 1.17432 0.81392 0.75016 0.56733 0.94026 0.93707 0.75998 0.07080 0.11524 0.23595 1.17435 0.81397 0.75510 0.55584 0.93849 0.94030 0.74885 0.14006 0.14340 0.23388 1.17425 0.81389 0.75708 0.40239 0.90156 0.94755 0.80850 -0.05896 -0.23556 0.23289 1.17434 0.81394 0.75149 0.56849 0.93796 0.95491 0.73964 0.04237 0.16214 0.22418 1.17435 0.81400 0.75609 0.54508 0.95711 0.92074 0.75541 0.21332 0.01866 0.23219 1.17436 0.81410 0.75543 0.51007 0.93120 0.94349 0.75732 0.00962 0.10473 0.23876 1.17453 0.81372 0.80700 0.26195 0.80739 0.86660 0.81315 0.19765 0.18558 0.07612 1.17453 0.81382 0.80723 0.18189 0.94332 0.80527 0.74067 0.15386 0.10000 0.17079 0.51326 0.20331 0.51970 0.23302 0.51857 0.22820 0.51460 0.20338 0.51852 0.22814 0.51904 0.23763 0.47789 0.13675 0.47589 0.13461</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1423 0.5099 -1.4722</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9319</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.5427 -78.5850 -97.8656</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4682 -6.7708 -4.9376</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4551 8.4127 -10.8678 -10.4682 -6.7708 -4.9376</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.9636 -6.5969 0.9615 19.1189 58.9760 -27.0500 -15.0248 -0.4861 -12.9449 -20.3101</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3259.9376 -1025.3408 -193.1854 -301.6319 -110.5295 29.1095 -29.9054 1.2862 -1.4829 -696.0994 -678.5719 -243.9563 -82.1182 -51.6820 5.0699</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="3.288164"
                                 y3="1.626656"
                                 z3="-1.230698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.170348"
                                 y3="1.543944"
                                 z3="0.001105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.372376"
                                 y3="1.759794"
                                 z3="1.084337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.424938"
                                 y3="-0.763883"
                                 z3="-0.006466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.67249"
                                 y3="0.062218"
                                 z3="0.008667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.120604"
                                 y3="-1.152129"
                                 z3="0.005041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.106023"
                                 y3="-0.056811"
                                 z3="0.010655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.54542"
                                 y3="-1.050968"
                                 z3="0.001131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.002658"
                                 y3="1.329544"
                                 z3="0.013108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.536428"
                                 y3="-2.427072"
                                 z3="0.004512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.176961"
                                 y3="0.199531"
                                 z3="0.003209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.392566"
                                 y3="1.401686"
                                 z3="0.010039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.71709"
                                 y3="-1.315389"
                                 z3="0.010597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.928696"
                                 y3="-2.507155"
                                 z3="0.008442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.965248"
                                 y3="1.176399"
                                 z3="0.056049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6637"
                                 y3="0.234371"
                                 z3="-0.000855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.161686"
                                 y3="-1.957268"
                                 z3="-0.00253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.58748"
                                 y3="2.252306"
                                 z3="0.021948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.07453"
                                 y3="-3.336905"
                                 z3="0.002176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.908749"
                                 y3="2.364915"
                                 z3="0.014089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.809484"
                                 y3="-1.391862"
                                 z3="0.013091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.429092"
                                 y3="-3.480572"
                                 z3="0.008731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.867365"
                                 y3="2.436328"
                                 z3="-1.161366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.164175"
                                 y3="1.50132"
                                 z3="-0.001112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-6,13,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,12,9,8,6,11,5,7,16,15,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s9s11;s7;s10s13;s1s3s7;s2s4s11;s8;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 7.559999 0.000000 2.320389 7.623167 0.000000 8.167335 2.321840 8.267824 0.000000 3.290174 5.064450 3.365742 5.163956 0.000000 4.568194 4.865106 4.673873 4.321824 1.450397 0.000000 2.402598 6.477295 2.460995 6.569148 1.438468 2.481456 0.000000 5.661325 3.691046 5.767013 2.893804 2.481605 1.428408 3.784373 0.000000 3.530558 4.173218 3.567002 4.892788 1.435952 2.484488 2.523594 2.836740 0.000000 5.052772 6.158143 5.170927 5.232731 2.493010 1.434284 2.842852 2.495549 3.795109 0.000000 5.781592 2.404380 5.865015 2.445743 2.852763 2.460812 4.290655 1.400927 2.450432 3.776444 0.000000 4.847605 2.781437 4.897656 3.726291 2.461429 2.853049 3.790428 2.457429 1.391782 4.287242 1.435444 0.000000 3.243851 7.457391 3.322510 7.163310 2.465400 2.842392 1.399078 4.270714 3.793772 2.447686 5.123161 4.926639 0.000000 4.524601 7.321871 4.631265 6.588466 2.860023 2.456774 2.456753 3.766964 4.295394 1.394575 4.917581 5.129310 1.428942 0.000000 1.400972 7.145267 1.250392 7.640907 2.549585 3.866152 1.503707 5.030935 2.972165 4.345898 5.234442 4.363876 2.504527 3.826915 0.000000 7.195789 1.404165 7.280860 1.255398 4.339616 3.804727 5.777078 2.477743 3.821364 4.972362 1.487153 2.553584 6.566306 6.228238 6.695791 0.000000 6.637302 4.036487 6.754531 2.558611 3.480087 2.194157 4.671751 1.095982 3.932528 2.738720 2.156861 3.445907 4.920837 4.127193 6.009056 2.656940 0.000000 3.042081 4.810316 3.021074 5.850003 2.191778 3.477334 2.763716 3.932088 1.095368 4.679690 3.443308 2.155059 4.154975 4.944847 2.610081 4.705860 5.027826 0.000000 6.120835 6.371688 6.247286 5.054361 3.480247 2.185263 3.938769 2.718276 4.667015 1.095933 4.114194 4.918488 3.446700 2.168280 5.441789 5.063216 2.501927 5.628315 0.000000 5.394666 2.406032 5.422351 4.015097 3.459081 3.945523 4.688621 3.435176 2.169142 5.379789 2.181959 1.092827 5.911264 6.201862 5.016989 2.760307 4.329610 2.498780 5.989595 0.000000 3.306091 8.502754 3.357315 8.258356 3.457615 3.937401 2.164288 5.365757 4.683853 3.432875 6.194365 5.904680 1.095070 2.186610 2.703801 7.648092 5.997900 4.864293 4.343832 6.841898 0.000000 5.325219 8.294481 5.432140 7.372812 3.954366 3.452912 3.438970 4.658301 5.389864 2.166115 5.895669 6.200122 2.184253 1.094502 4.687972 7.136035 4.836923 6.021428 2.507749 7.279190 2.503640 0.000000 0.997923 8.170221 2.397059 8.963115 4.148807 5.490121 3.269817 6.543002 4.193023 6.008917 6.549303 5.487217 4.095365 5.437363 1.970618 7.931730 7.549573 3.491668 7.086790 5.894937 4.004715 6.200602 0.000000 8.542226 0.994743 8.609165 2.382781 6.011470 5.698986 7.435301 4.428269 5.164394 6.923090 3.258546 3.772941 8.369488 8.147195 8.136115 1.963819 4.580041 5.800521 7.022315 3.368060 9.428535 9.081687 9.153641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0338843 0.3094235 0.2485390</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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6328 NPrTT= 33256 LenC2= 5715 LenP2D= 19557.</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= 176 RedAO= T EigKep= 4.08D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24.</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">-761.739316565813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.831660183108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092343617295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.888509620871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056849437763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.458010615747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.430499005123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.017616043274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.559605427527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.048217202157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030601158883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050301289396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002084087239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050468223494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166934098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050494091457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025867964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050497835672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003744215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050538020622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040184950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050537966310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050538168117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050538241537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050538256188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050538256939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050538257042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.050538257061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-762.050538257</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.596351821049e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.794444411791e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.266490627788e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 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">4.49421749e-01 2.00605917e-01 -5.79204870e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 8 8 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">-0.001002971 -0.001676019 -0.029584978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000756046 0.030711650 0.000211461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012489958 0.016041794 0.026869054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021612379 -0.026470945 -0.000433048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005903311 0.011508298 0.000149866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006824163 -0.006922244 0.000526903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014992393 -0.020949365 -0.003233472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014580893 -0.002734026 -0.000218878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017999285 0.017143181 -0.000319743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012462988 -0.020102597 -0.000267453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001844308 -0.016311561 -0.000099373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030528949 0.027047194 0.000339191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011022292 0.014382976 0.000427319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015771618 -0.020091457 0.000376966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005759004 0.002091637 0.003716310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004125260 -0.006326849 0.000060045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004464495 -0.002543467 -0.000013824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005450318 0.002646969 0.000334929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005073330 -0.003120908 -0.000125237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007091421 0.000636660 0.000013393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005420251 0.001733638 -0.000171539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002574787 -0.005160079 -0.000022256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008056864 0.010443890 0.001515157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010247457 -0.001978368 -0.000050795</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030711650</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011775045</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">-762.064637997852</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064663326414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025328562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064658810381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004516033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064664182365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005371985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064664359790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064664384969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064664387498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064664387977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064664388025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064664388042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064664388027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-762.064664388</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">7.585431504986e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.757583435066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.248716940329e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 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="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.825801 -18.815995 -18.784929 -18.769770 -10.055792 -10.043530 -9.945722 -9.945477 -9.940290 -9.939922 -9.934437 -9.930635 -9.928989 -9.928440 -9.926161 -9.925728 -1.032356 -1.020630 -0.951755 -0.939523 -0.821506 -0.776241 -0.734411 -0.707965 -0.685751 -0.624603 -0.617798 -0.581404 -0.555306 -0.547711 -0.500568 -0.485376 -0.466631 -0.450826 -0.433507 -0.425612 -0.418157 -0.405309 -0.402910 -0.398706 -0.388460 -0.381619 -0.368010 -0.363354 -0.355392 -0.339447 -0.326729 -0.314707 -0.311361 -0.291606 -0.283350 -0.277674 -0.248109 -0.245617 -0.239717 -0.217070 -0.107263 -0.080075 -0.072088 -0.039832 -0.019405 0.026531 0.034756 0.048847 0.088351 0.094543 0.104681 0.112890 0.117883 0.131078 0.138459 0.149456 0.164920 0.171269 0.186911 0.192504 0.206655 0.215812 0.220961 0.224234 0.240181 0.249876 0.264488 0.270601 0.272628 0.281201 0.288482 0.301389 0.313979 0.318735 0.326186 0.329782 0.339934 0.351297 0.355843 0.362644 0.372931 0.375662 0.383089 0.384678 0.395738 0.401398 0.408051 0.420123 0.430287 0.449708 0.450208 0.455448 0.470138 0.485801 0.494597 0.505132 0.520518 0.557207 0.559616 0.579511 0.582641 0.595348 0.603307 0.626891 0.638986 0.645317 0.653747 0.654544 0.685613 0.689705 0.713180 0.755554 0.770469 0.775087 0.789549 0.793483 0.821506 0.832317 0.840708 0.859937 0.866393 0.906253 0.937688 0.951909 0.962811 0.982359 0.991853 1.029256 1.054639 1.069248 1.077419 1.118874 1.157115 1.180198 1.185839 1.247533 1.271116 1.351903 1.428174 1.443171 1.571819 1.622929 1.636290 1.718510 22.227719 22.433814 22.484119 22.498005 22.556090 22.585333 22.595516 22.663664 22.686713 22.735702 22.751129 22.779448 41.437667 41.455017 41.501882 41.538478</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.116168 29.116200 29.117045 29.117188 15.955791 15.956636 15.953202 15.952866 15.953690 15.953102 15.954754 15.952834 15.954009 15.955630 15.953770 15.954070 2.512582 2.506432 2.863030 2.847477 1.501282 1.551448 1.615322 1.671328 1.670427 1.679890 1.771519 1.517057 1.818947 1.561050 1.537768 1.359001 1.460971 1.634227 1.474177 2.286782 2.242637 1.467008 1.345057 1.580044 1.701604 1.480766 1.108128 1.641240 2.106178 2.055982 1.647464 1.558711 1.185517 2.364074 1.780920 1.830461 2.316906 1.269378 2.462691 1.369138 1.655825 1.586573 2.392452 1.614909 1.722244 1.568410 1.582442 1.868174 1.436719 1.250483 1.570118 1.827814 1.364999 1.163362 2.156939 1.808407 2.181146 1.581927 1.168888 1.535948 1.324908 1.453324 1.657741 1.650283 1.368967 1.466257 1.756329 1.270872 1.210498 2.013808 1.612510 1.412508 1.612751 1.653802 1.750992 1.715813 1.802245 1.993148 1.602870 1.608256 1.665965 2.041932 2.041504 1.983447 1.771443 2.116036 1.886420 2.031754 2.317321 2.248882 1.736657 2.350195 2.469139 1.840436 2.302094 1.844063 2.615626 1.895259 2.391330 2.307770 2.558772 2.578337 2.480125 3.135033 2.684234 3.160519 2.495216 2.229783 2.282174 2.682653 2.686505 2.460945 2.907080 2.185208 2.611522 2.282906 2.869330 2.710180 2.593854 2.624324 2.587162 2.862040 2.969130 2.887147 2.846067 2.981217 2.813300 2.969253 2.908556 2.852720 2.864145 2.871587 2.638469 2.958939 3.063816 2.868047 2.758395 2.880066 2.892161 2.962936 4.834914 4.809614 5.122639 5.175223 57.411916 57.409625 57.400594 57.401877 57.403693 57.402586 57.402292 57.403256 57.401926 57.400408 57.391008 57.378376 105.854065 105.853625 105.844056 105.841343</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.585431504986D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT972.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 11:08:30 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O 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="24">-0.382805 -0.428404 -0.208118 -0.245360 0.198867 0.440654 0.304810 -0.573729 -0.365048 -0.444225 0.256399 -0.369455 -0.386950 -0.239074 -0.003680 0.108623 0.283432 0.247281 0.253234 0.282025 0.253337 0.243328 0.385362 0.389497</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-10.04353 -9.94572 -9.94548 -9.94029 -9.93992 -9.93444 -9.93063 -9.92899 -9.92844 -9.92616 -9.92573 -1.03236 -1.02063 -0.95176 -0.93952 -0.82151 -0.77624 -0.73441 -0.70796 -0.68575 -0.62460 -0.61780 -0.58140 -0.55531 -0.54771 -0.50057 -0.48538 -0.46663 -0.45083 -0.43351 -0.42561 -0.41816 -0.40531 -0.40291 -0.39871 -0.38846 -0.38162 -0.36801 -0.36335 -0.35539 -0.33945 -0.32673 -0.31471 -0.31136 -0.29161 -0.28335 -0.27767 -0.24811 -0.24562 -0.23972 -0.21707</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.10726 -0.08008 -0.07209 -0.03983 -0.01941 0.02653 0.03476 0.04885 0.08835 0.09454 0.10468 0.11289 0.11788 0.13108 0.13846 0.14946 0.16492 0.17127 0.18691 0.19250 0.20665 0.21581 0.22096 0.22423 0.24018 0.24988 0.26449 0.27060 0.27263 0.28120 0.28848 0.30139 0.31398 0.31874 0.32619 0.32978 0.33993 0.35130 0.35584 0.36264 0.37293 0.37566 0.38309 0.38468 0.39574 0.40140 0.40805 0.42012 0.43029 0.44971 0.45021 0.45545 0.47014 0.48580 0.49460 0.50513 0.52052 0.55721 0.55962 0.57951 0.58264 0.59535 0.60331 0.62689 0.63899 0.64532 0.65375 0.65454 0.68561 0.68971 0.71318 0.75555 0.77047 0.77509 0.78955 0.79348 0.82151 0.83232 0.84071 0.85994 0.86639 0.90625 0.93769 0.95191 0.96281 0.98236 0.99185 1.02926 1.05464 1.06925 1.07742 1.11887 1.15711 1.18020 1.18584 1.24753 1.27112 1.35190 1.42817 1.44317 1.57182 1.62293 1.63629 1.71851 22.22772 22.43381 22.48412 22.49800 22.55609 22.58533 22.59552 22.66366 22.68671 22.73570 22.75113 22.77945 41.43767 41.45502 41.50188 41.53848</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-18.82580 -18.81600 -18.78493 -18.76977 -10.05579 -10.04353 -9.94572 -9.94548 -9.94029 -9.93992 -9.93444 -9.93063 -9.92899 -9.92844 -9.92616 -9.92573 -1.03236 -1.02063 -0.95176 -0.93952 -0.82151 -0.77624 -0.73441 -0.70796 -0.68575 -0.62460 -0.61780 -0.58140 -0.55531 -0.54771 -0.50057 -0.48538 -0.46663 -0.45083 -0.43351 -0.42561 -0.41816 -0.40531 -0.40291 -0.39871 -0.38846 -0.38162 -0.36801 -0.36335 -0.35539 -0.33945 -0.32673 -0.31471 -0.31136 -0.29161 -0.28335 -0.27767 -0.24811 -0.24562 -0.23972 -0.21707 -0.10726 -0.08008 -0.07209 -0.03983 -0.01941 0.02653 0.03476 0.04885 0.08835 0.09454 0.10468 0.11289 0.11788 0.13108 0.13846 0.14946 0.16492 0.17127 0.18691 0.19250 0.20665 0.21581 0.22096 0.22423 0.24018 0.24988 0.26449 0.27060 0.27263 0.28120 0.28848 0.30139 0.31398 0.31874 0.32619 0.32978 0.33993 0.35130 0.35584 0.36264 0.37293 0.37566 0.38309 0.38468 0.39574 0.40140 0.40805 0.42012 0.43029 0.44971 0.45021 0.45545 0.47014 0.48580 0.49460 0.50513 0.52052 0.55721 0.55962 0.57951 0.58264 0.59535 0.60331 0.62689 0.63899 0.64532 0.65375 0.65454 0.68561 0.68971 0.71318 0.75555 0.77047 0.77509 0.78955 0.79348 0.82151 0.83232 0.84071 0.85994 0.86639 0.90625 0.93769 0.95191 0.96281 0.98236 0.99185 1.02926 1.05464 1.06925 1.07742 1.11887 1.15711 1.18020 1.18584 1.24753 1.27112 1.35190 1.42817 1.44317 1.57182 1.62293 1.63629 1.71851 22.22772 22.43381 22.48412 22.49800 22.55609 22.58533 22.59552 22.66366 22.68671 22.73570 22.75113 22.77945 41.43767 41.45502 41.50188 41.53848</array>
                        <matrix cols="176"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="176">0.58054 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09492 0.00002 0.08892 -0.00007 0.00529 -0.00538 -0.00900 0.00337 -0.00763 -0.00637 0.01405 -0.00292 0.00436 -0.00584 0.00218 -0.00001 0.00051 0.00250 0.00795 -0.03410 0.00786 -0.00214 0.00813 -0.00476 0.00239 0.00202 -0.01393 -0.01962 0.03130 -0.01951 0.00782 -0.00844 -0.00590 -0.00157 -0.00482 0.00629 0.00507 -0.00016 -0.00026 -0.00456 0.00418 -0.00725 0.00020 0.01237 -0.00676 0.04923 -0.00004 -0.00616 0.00328 0.00138 -0.00886 -0.00925 -0.01032 0.00044 -0.00981 -0.00641 -0.01979 0.01029 0.00779 0.00984 0.02111 -0.01246 -0.01187 -0.00973 -0.00150 -0.01131 -0.00645 -0.00433 -0.00542 0.00084 0.00616 0.00070 -0.00227 0.00061 0.00769 -0.00475 -0.00224 -0.00036 0.00313 -0.00207 -0.00106 -0.00009 0.00033 -0.00259 -0.00031 0.00634 -0.00296 -0.00058 0.00268 -0.00781 -0.00132 0.00717 -0.00266 -0.00402 0.00513 0.00592 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                     </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">4.80391965e-01 7.59969811e-02 -5.11341256e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2210 0.1932 -1.2997</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7937</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.7969 -79.0491 -98.9115</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.6354 -6.1578 -4.6645</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.7889 8.5368 -11.3257 -9.6354 -6.1578 -4.6645</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.7133 -9.7683 1.9096 23.0217 54.4414 -25.6049 -16.3789 -1.4595 -12.4628 -19.7856</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3352.1668 -1068.5201 -199.2769 -294.7406 -102.4169 29.2871 -30.2069 6.0454 0.8615 -733.6818 -708.7521 -255.9088 -80.2004 -51.2397 0.6905</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">-762.0646644</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.656E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.271E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.0735082,6.3468791,-8.4203872,-7.1636708,-4.5781736,-3.4679511</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H8O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.480392 0.075997 -0.5113413</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="3.28816383"
                        y3="1.62665604"
                        z3="-1.23069781">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000132075 0.000068994 -0.000195084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000153262 0.000242713 0.000023409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000091415 -0.000076117 -0.000229550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000105402 0.000165294 0.000032546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000155875 -0.000104685 0.000020243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000071609 0.000072034 -0.000000634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000188615 0.000304889 -0.000034355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000237 -0.000034411 -0.000001858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000293959 -0.000008177 0.000010246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000148974 0.000009720 -0.000007690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000102642 0.000141019 0.000023753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000258927 -0.000146266 0.000001233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025461 -0.000048048 -0.000069362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000102260 -0.000014032 0.000007454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000063800 -0.000058331 0.000501949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017092 -0.000424143 -0.000080730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000018647 -0.000010573 0.000000507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000077074 0.000033224 0.000008087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000039334 -0.000031250 -0.000004862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000088157 0.000048617 -0.000000070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010224 -0.000012718 0.000003926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000022703 -0.000018895 0.000000817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000062910 -0.000091357 -0.000011895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000095906 -0.000007501 0.000001922</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.17034803"
                        y3="1.54394432"
                        z3="0.00110524"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.37237635"
                        y3="1.75979442"
                        z3="1.08433703"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.42493802"
                        y3="-0.76388285"
                        z3="-0.0064664"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6724899"
                        y3="0.06221814"
                        z3="0.00866746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.12060384"
                        y3="-1.15212948"
                        z3="0.00504083"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10602348"
                        y3="-0.05681125"
                        z3="0.01065517"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.54541981"
                        y3="-1.05096812"
                        z3="0.00113055"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0026583"
                        y3="1.32954381"
                        z3="0.01310783"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.53642778"
                        y3="-2.42707245"
                        z3="0.00451169"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.17696113"
                        y3="0.19953133"
                        z3="0.00320876"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.39256611"
                        y3="1.40168628"
                        z3="0.01003883"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71709006"
                        y3="-1.31538904"
                        z3="0.0105968"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.92869616"
                        y3="-2.50715493"
                        z3="0.00844201"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.96524828"
                        y3="1.17639896"
                        z3="0.0560492"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.66370002"
                        y3="0.23437066"
                        z3="-0.00085474"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.16168636"
                        y3="-1.95726809"
                        z3="-0.0025295"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.58747979"
                        y3="2.25230641"
                        z3="0.0219484"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.07453036"
                        y3="-3.33690459"
                        z3="0.0021757"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.90874907"
                        y3="2.3649154"
                        z3="0.01408881"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8094841"
                        y3="-1.39186167"
                        z3="0.01309136"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.42909167"
                        y3="-3.48057157"
                        z3="0.00873083"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.86736492"
                        y3="2.4363284"
                        z3="-1.16136567"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.16417528"
                        y3="1.50131987"
                        z3="-0.00111239"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-6,13,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,12,9,8,6,11,5,7,16,15,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s9s11;s7;s10s13;s1s3s7;s2s4s11;s8;s9;s10;s12;s13;s14;s1;s2;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074974</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H8O4)]</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="3.28816"
                        y3="1.62666"
                        z3="-1.2307"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.17035"
                        y3="1.54394"
                        z3="0.00111"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.37238"
                        y3="1.75979"
                        z3="1.08434"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.42494"
                        y3="-0.76388"
                        z3="-0.00647"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.67249"
                        y3="0.06222"
                        z3="0.00867"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1206"
                        y3="-1.15213"
                        z3="0.00504"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10602"
                        y3="-0.05681"
                        z3="0.01066"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.54542"
                        y3="-1.05097"
                        z3="0.00113"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00266"
                        y3="1.32954"
                        z3="0.01311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.53643"
                        y3="-2.42707"
                        z3="0.00451"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.17696"
                        y3="0.19953"
                        z3="0.00321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.39257"
                        y3="1.40169"
                        z3="0.01004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71709"
                        y3="-1.31539"
                        z3="0.0106"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9287"
                        y3="-2.50716"
                        z3="0.00844"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.96525"
                        y3="1.1764"
                        z3="0.05605"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6637"
                        y3="0.23437"
                        z3="-0.00086"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.16169"
                        y3="-1.95727"
                        z3="-0.00253"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.58748"
                        y3="2.25231"
                        z3="0.02195"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.07453"
                        y3="-3.33691"
                        z3="0.00218"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.90875"
                        y3="2.36492"
                        z3="0.01409"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.80948"
                        y3="-1.39186"
                        z3="0.01309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.42909"
                        y3="-3.48057"
                        z3="0.00873"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.86737"
                        y3="2.43633"
                        z3="-1.16137"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.16418"
                        y3="1.50132"
                        z3="-0.00111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 8 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H8O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-6,13,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,12,9,8,6,11,5,7,16,15,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s9s11;s7;s10s13;s1s3s7;s2s4s11;s8;s9;s10;s12;s13;s14;s1;s2;/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-31997.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=000074974-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000074974</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 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="24">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 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="24">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="24">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">0.000501 0.000125 0.014346 0.003584</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">-3.713372e-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">988.2587220593</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="3.288164"
                                 y3="1.626656"
                                 z3="-1.230698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.170348"
                                 y3="1.543944"
                                 z3="0.001105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.372376"
                                 y3="1.759794"
                                 z3="1.084337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.424938"
                                 y3="-0.763883"
                                 z3="-0.006466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.67249"
                                 y3="0.062218"
                                 z3="0.008667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.120604"
                                 y3="-1.152129"
                                 z3="0.005041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.106023"
                                 y3="-0.056811"
                                 z3="0.010655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.54542"
                                 y3="-1.050968"
                                 z3="0.001131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.002658"
                                 y3="1.329544"
                                 z3="0.013108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.536428"
                                 y3="-2.427072"
                                 z3="0.004512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.176961"
                                 y3="0.199531"
                                 z3="0.003209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.392566"
                                 y3="1.401686"
                                 z3="0.010039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.71709"
                                 y3="-1.315389"
                                 z3="0.010597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.928696"
                                 y3="-2.507155"
                                 z3="0.008442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.965248"
                                 y3="1.176399"
                                 z3="0.056049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6637"
                                 y3="0.234371"
                                 z3="-0.000855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.161686"
                                 y3="-1.957268"
                                 z3="-0.00253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.58748"
                                 y3="2.252306"
                                 z3="0.021948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.07453"
                                 y3="-3.336905"
                                 z3="0.002176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.908749"
                                 y3="2.364915"
                                 z3="0.014089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.809484"
                                 y3="-1.391862"
                                 z3="0.013091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.429092"
                                 y3="-3.480572"
                                 z3="0.008731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.867365"
                                 y3="2.436328"
                                 z3="-1.161366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.164175"
                                 y3="1.50132"
                                 z3="-0.001112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-6,13,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,12,9,8,6,11,5,7,16,15,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s9s11;s7;s10s13;s1s3s7;s2s4s11;s8;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 7.559999 0.000000 2.320389 7.623167 0.000000 8.167335 2.321840 8.267823 0.000000 3.290174 5.064450 3.365741 5.163956 0.000000 4.568194 4.865106 4.673873 4.321824 1.450396 0.000000 2.402598 6.477294 2.460995 6.569147 1.438467 2.481455 0.000000 5.661326 3.691045 5.767013 2.893804 2.481605 1.428408 3.784372 0.000000 3.530558 4.173218 3.567002 4.892789 1.435953 2.484487 2.523593 2.836740 0.000000 5.052772 6.158143 5.170925 5.232731 2.493009 1.434284 2.842851 2.495549 3.795109 0.000000 5.781592 2.404380 5.865015 2.445743 2.852763 2.460811 4.290655 1.400927 2.450433 3.776443 0.000000 4.847605 2.781437 4.897656 3.726291 2.461429 2.853048 3.790427 2.457429 1.391782 4.287241 1.435444 0.000000 3.243851 7.457391 3.322509 7.163310 2.465399 2.842392 1.399079 4.270714 3.793772 2.447685 5.123160 4.926639 0.000000 4.524601 7.321871 4.631265 6.588466 2.860023 2.456774 2.456753 3.766964 4.295394 1.394575 4.917580 5.129310 1.428942 0.000000 1.400973 7.145267 1.250392 7.640906 2.549585 3.866151 1.503707 5.030935 2.972165 4.345898 5.234441 4.363876 2.504527 3.826915 0.000000 7.195789 1.404164 7.280860 1.255399 4.339616 3.804727 5.777077 2.477743 3.821365 4.972362 1.487153 2.553584 6.566306 6.228238 6.695790 0.000000 6.637302 4.036486 6.754530 2.558612 3.480087 2.194156 4.671750 1.095982 3.932528 2.738720 2.156861 3.445907 4.920837 4.127193 6.009056 2.656940 0.000000 3.042081 4.810316 3.021073 5.850003 2.191777 3.477333 2.763715 3.932088 1.095368 4.679689 3.443308 2.155059 4.154975 4.944847 2.610080 4.705859 5.027825 0.000000 6.120835 6.371688 6.247285 5.054361 3.480247 2.185264 3.938769 2.718276 4.667015 1.095934 4.114195 4.918488 3.446700 2.168280 5.441789 5.063217 2.501927 5.628315 0.000000 5.394666 2.406032 5.422350 4.015097 3.459080 3.945522 4.688621 3.435176 2.169142 5.379788 2.181959 1.092827 5.911264 6.201861 5.016989 2.760307 4.329610 2.498780 5.989595 0.000000 3.306091 8.502754 3.357315 8.258356 3.457615 3.937401 2.164289 5.365757 4.683853 3.432875 6.194365 5.904680 1.095070 2.186610 2.703802 7.648092 5.997900 4.864293 4.343832 6.841898 0.000000 5.325220 8.294482 5.432140 7.372812 3.954366 3.452913 3.438970 4.658302 5.389865 2.166116 5.895669 6.200122 2.184254 1.094503 4.687972 7.136036 4.836923 6.021428 2.507749 7.279190 2.503639 0.000000 0.997923 8.170221 2.397060 8.963115 4.148807 5.490121 3.269817 6.543002 4.193023 6.008916 6.549303 5.487217 4.095364 5.437363 1.970618 7.931730 7.549572 3.491667 7.086790 5.894937 4.004714 6.200602 0.000000 8.542226 0.994743 8.609164 2.382781 6.011470 5.698986 7.435300 4.428269 5.164394 6.923090 3.258546 3.772941 8.369488 8.147195 8.136115 1.963819 4.580041 5.800521 7.022316 3.368060 9.428534 9.081688 9.153641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H8O4</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="3.336913"
                                 y3="-1.531535"
                                 z3="1.171091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.131105"
                                 y3="-1.540623"
                                 z3="-0.004583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.405555"
                                 y3="-1.631916"
                                 z3="-1.146109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.418956"
                                 y3="0.762938"
                                 z3="0.036516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.689619"
                                 y3="0.011392"
                                 z3="-0.02743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.120892"
                                 y3="1.213906"
                                 z3="-0.001315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.121226"
                                 y3="0.151287"
                                 z3="-0.038326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.544027"
                                 y3="1.091976"
                                 z3="0.011684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.032842"
                                 y3="-1.265448"
                                 z3="-0.04429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.517632"
                                 y3="2.498151"
                                 z3="0.011871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.157428"
                                 y3="-0.167437"
                                 z3="-0.002903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.355816"
                                 y3="-1.357845"
                                 z3="-0.031991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.714024"
                                 y3="1.418507"
                                 z3="-0.025497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.908528"
                                 y3="2.598534"
                                 z3="-0.001197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.997816"
                                 y3="-1.068556"
                                 z3="-0.106949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.643435"
                                 y3="-0.223963"
                                 z3="0.011615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.173281"
                                 y3="1.989078"
                                 z3="0.032308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.63617"
                                 y3="-2.179318"
                                 z3="-0.070126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.106376"
                                 y3="3.39888"
                                 z3="0.03118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.858041"
                                 y3="-2.32834"
                                 z3="-0.045457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.805148"
                                 y3="1.510897"
                                 z3="-0.034975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.394788"
                                 y3="3.579044"
                                 z3="0.008187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.927214"
                                 y3="-2.331674"
                                 z3="1.086402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.125399"
                                 y3="-1.512501"
                                 z3="0.005526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-6,13,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,12,9,8,6,11,5,7,16,15,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:24OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s8;s9s11;s7;s10s13;s1s3s7;s2s4s11;s8;s9;s10;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0338845 0.3094235 0.2485391</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= 6328 NPrTT= 33256 LenC2= 5715 LenP2D= 19557.</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= 176 RedAO= T EigKep= 4.08D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24.</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">-761.756155098829</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.627539750627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.128615348201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.918889878010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291350127382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.890088425175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028801452835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.030215398217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140126973042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.063451139831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033235741614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064108139507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000656999676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064473894085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365754577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064517310066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043415982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064519662966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002352899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064667336077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147673111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064666971737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000364340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064667561561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000589824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064667585437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064667612400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064667613754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064667614027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064667614044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.064667614038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-762.064667614</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.585431650747e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.757583559283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.248717004535e+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=124200130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113926 IEndB=      113926 NGot=   939524096 MDV=   818096495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096495 LenY=   818065078</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=  15576 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523676 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=124093500.</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= 15576 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 8.96D-15 1.33D-09 XBig12= 5.91D+02 1.62D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 8.96D-15 1.33D-09 XBig12= 1.45D+02 3.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 8.96D-15 1.33D-09 XBig12= 1.10D+00 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 8.96D-15 1.33D-09 XBig12= 9.75D-04 4.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.96D-15 1.33D-09 XBig12= 1.58D-07 5.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.96D-15 1.33D-09 XBig12= 1.21D-11 3.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.96D-15 1.33D-09 XBig12= 2.12D-15 5.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 371 with 75 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 149.13 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">219.590 15.242 160.515 -1.171 1.287 67.276</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">428.375 35.831 361.301 -7.342 10.383 124.549</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">PT1183.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 11:13:43 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.82580 -18.81599 -18.78493 -18.76977 -10.05579 -10.04353 -9.94572 -9.94548 -9.94029 -9.93992 -9.93444 -9.93063 -9.92899 -9.92844 -9.92616 -9.92573 -1.03236 -1.02063 -0.95176 -0.93952 -0.82151 -0.77624 -0.73441 -0.70796 -0.68575 -0.62460 -0.61780 -0.58140 -0.55531 -0.54771 -0.50057 -0.48538 -0.46663 -0.45083 -0.43351 -0.42561 -0.41816 -0.40531 -0.40291 -0.39871 -0.38846 -0.38162 -0.36801 -0.36335 -0.35539 -0.33945 -0.32673 -0.31471 -0.31136 -0.29161 -0.28335 -0.27767 -0.24811 -0.24562 -0.23972 -0.21707</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.10726 -0.08008 -0.07209 -0.03983 -0.01940 0.02653 0.03476 0.04885 0.08835 0.09454 0.10468 0.11289 0.11788 0.13108 0.13846 0.14946 0.16492 0.17127 0.18691 0.19250 0.20665 0.21581 0.22096 0.22424 0.24018 0.24987 0.26449 0.27060 0.27263 0.28120 0.28848 0.30139 0.31398 0.31874 0.32619 0.32979 0.33994 0.35130 0.35585 0.36264 0.37293 0.37566 0.38309 0.38468 0.39574 0.40140 0.40806 0.42013 0.43029 0.44971 0.45021 0.45545 0.47014 0.48580 0.49460 0.50513 0.52052 0.55721 0.55962 0.57952 0.58264 0.59535 0.60331 0.62689 0.63899 0.64532 0.65375 0.65454 0.68561 0.68971 0.71318 0.75555 0.77047 0.77508 0.78955 0.79348 0.82151 0.83232 0.84071 0.85994 0.86640 0.90625 0.93769 0.95191 0.96281 0.98236 0.99185 1.02926 1.05464 1.06924 1.07741 1.11887 1.15711 1.18019 1.18583 1.24753 1.27112 1.35190 1.42818 1.44317 1.57182 1.62293 1.63629 1.71851 22.22772 22.43381 22.48412 22.49801 22.55609 22.58533 22.59552 22.66366 22.68671 22.73570 22.75113 22.77945 41.43767 41.45502 41.50188 41.53848</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O 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="24">-0.395728 -0.438949 -0.208141 -0.249085 0.204888 0.410127 0.297774 -0.559726 -0.345838 -0.430021 0.263392 -0.350323 -0.379565 -0.234096 -0.001037 0.104284 0.280410 0.244791 0.251025 0.277773 0.249175 0.238608 0.383545 0.386718</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.012183 -0.052231 -0.208141 -0.249085 0.204888 0.410127 0.297774 -0.279316 -0.101047 -0.178995 0.263392 -0.072551 -0.130391 0.004512 -0.001037 0.104284</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">4.85299836e-01 -7.59514530e-02 5.06694268e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.19590178e+02 1.52423528e+01 1.60515021e+02 -1.17079522e+00 1.28686374e+00 6.72758447e+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">-74.1375 -8.2537 -0.0004 0.0005 0.0007 2.9128 6.8542 55.2138 67.1548</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">-74.1368 55.2100 67.1545 106.1057 111.8700 174.0311 184.2081 236.0571 306.5709 327.5404 342.5306 369.5756 444.9287 474.1913 509.9648 524.2577 545.9410 568.9446 597.0982 621.3379 623.6697 659.6059 673.2588 697.8435 722.7656 733.1575 777.8146 816.1214 818.0389 850.6182 887.5387 918.5390 957.3921 970.8646 987.6756 990.8807 1035.7273 1056.7300 1079.6198 1133.9537 1166.1094 1174.6880 1220.8955 1232.9430 1266.3172 1303.1855 1324.2565 1357.4663 1391.2110 1419.3839 1441.9940 1460.4980 1513.3934 1584.7967 1599.3177 1631.2607 1645.0270 1650.7011 3134.7214 3140.7749 3146.0477 3146.9696 3168.0224 3182.7799 3484.6836 3529.7634</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">9.8047 11.1030 6.0104 7.7225 5.3038 7.0553 4.6692 4.6574 7.5415 6.0561 4.8513 6.6455 3.2629 3.1427 5.7356 6.6286 4.9688 2.0708 3.8273 1.6399 1.6472 3.4946 3.7819 5.9661 2.9133 5.0725 1.9387 5.6343 1.7462 2.0719 5.5598 1.3941 1.5600 5.9620 1.3886 1.4003 3.3988 2.5324 2.2087 1.6014 1.3004 1.3369 1.5666 1.8185 1.6480 2.2268 2.7245 2.5168 3.5484 4.8650 3.8111 2.9072 4.2736 7.6728 5.7248 7.2278 8.2043 9.3237 1.0870 1.0900 1.0923 1.0920 1.0994 1.0954 1.0636 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0318 0.0199 0.0160 0.0512 0.0391 0.1259 0.0933 0.1529 0.4176 0.3828 0.3354 0.5348 0.3806 0.4164 0.8788 1.0734 0.8726 0.3949 0.8040 0.3730 0.3775 0.8958 1.0100 1.7118 0.8967 1.6065 0.6910 2.2111 0.6885 0.8833 2.5804 0.6930 0.8425 3.3110 0.7981 0.8101 2.1482 1.6662 1.5168 1.2132 1.0418 1.0869 1.3758 1.6287 1.5570 2.2281 2.8151 2.7325 4.0464 5.7747 4.6691 3.6536 5.7669 11.3541 8.6275 11.3319 13.0809 14.9684 6.2932 6.3351 6.3700 6.3720 6.5010 6.5378 7.6098 7.8117</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.6661 1.2305 0.9432 0.1988 0.4685 0.9792 3.9763 0.1950 3.7382 4.7123 1.0827 2.5203 5.6886 16.8322 7.1765 6.9516 75.5215 21.1859 62.7717 85.4595 57.9873 6.6257 56.3254 4.9705 19.5722 35.5682 54.4472 2.2460 43.7721 8.9864 32.7800 14.6304 9.0118 102.0203 1.8085 4.6704 228.8908 192.4974 64.3843 166.5605 3.8220 23.0190 1.8218 9.7828 17.5411 57.9850 98.6560 11.7373 6.7511 0.6525 4.4161 17.0904 18.8859 14.8454 19.0347 198.1245 124.4109 228.5189 0.3286 6.0785 4.8031 4.7706 20.1055 2.4842 22.9310 54.5823</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.44 0.30 0.01 -0.01 0.00 -0.02 -0.41 -0.29 0.01 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.02 -0.01 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.00 -0.09 0.00 -0.01 0.15 0.00 -0.01 0.12 -0.02 -0.02 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.16 0.00 0.00 0.04 -0.01 0.00 -0.11 0.00 -0.01 0.25 0.00 -0.01 0.17 0.42 0.29 0.00 -0.01 0.00 0.00 -0.11 0.10 0.16 0.00 0.00 -0.37 0.09 -0.10 0.17 0.01 -0.01 0.59 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 -0.01 0.09 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 -0.24 0.00 0.00 -0.07 0.00 0.00 -0.23 0.00 0.00 -0.04 0.00 0.00 -0.13 -0.11 0.09 0.28 0.00 0.00 -0.24 -0.11 0.01 0.07 0.01 -0.01 0.36 0.09 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.01 -0.29 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.01 -0.39 0.00 0.00 0.05 0.00 0.01 -0.30 0.00 0.00 0.22 0.00 0.00 0.22 -0.11 0.00 0.13 0.01 -0.01 0.48 0.28 0.09 -0.01 -0.23 0.14 0.01 0.31 0.18 -0.01 0.03 0.17 0.04 -0.04 -0.12 -0.01 -0.03 -0.11 -0.04 -0.04 -0.10 0.02 -0.03 -0.08 -0.05 -0.09 -0.11 0.01 -0.06 -0.10 -0.04 -0.07 -0.05 -0.02 -0.10 -0.07 0.00 -0.06 -0.08 0.04 -0.06 -0.08 0.01 0.15 0.04 0.01 -0.08 0.08 0.01 0.00 -0.06 -0.07 -0.11 -0.12 0.04 -0.08 -0.12 -0.07 -0.12 -0.06 0.02 -0.06 -0.07 0.07 -0.07 -0.08 0.03 0.47 0.24 -0.03 -0.23 0.25 0.04 0.04 -0.17 -0.05 0.03 -0.02 0.00 -0.10 0.12 -0.07 -0.01 -0.03 0.16 0.00 0.02 0.01 0.00 0.02 -0.19 0.00 0.01 0.16 0.00 0.02 -0.27 0.01 0.02 0.10 0.00 0.02 -0.21 0.01 0.01 -0.10 0.01 0.01 0.06 0.01 0.01 0.24 0.01 0.01 0.06 -0.02 0.00 0.03 0.01 -0.01 0.02 -0.01 0.02 -0.38 0.01 0.01 0.26 0.00 0.02 -0.39 0.02 0.01 0.18 0.01 0.01 0.39 0.01 0.01 0.11 0.02 -0.17 -0.19 0.03 -0.04 0.12 -0.14 0.00 0.00 -0.17 0.11 0.00 -0.16 -0.02 -0.01 0.33 0.17 0.00 0.05 -0.02 -0.01 -0.01 -0.07 -0.01 0.04 0.10 -0.01 0.03 -0.17 -0.01 0.14 -0.07 0.01 -0.12 -0.02 0.00 0.10 -0.20 0.00 0.14 -0.17 0.01 -0.05 0.14 0.01 -0.13 0.09 0.02 -0.04 0.06 -0.01 0.10 -0.01 0.00 -0.04 -0.22 -0.02 0.20 -0.03 0.01 -0.20 -0.08 0.00 0.19 -0.20 0.03 -0.06 0.21 0.02 -0.20 0.12 0.03 -0.27 -0.09 0.02 -0.17 0.32 0.00 0.11 -0.15 0.03 -0.01 0.00 0.04 -0.10 0.12 0.02 0.01 0.01 -0.01 0.00 0.00 0.14 0.00 0.00 0.13 0.00 0.01 0.20 0.00 -0.01 0.15 0.00 0.00 -0.09 -0.01 0.00 -0.09 0.00 -0.01 -0.03 0.00 0.00 -0.24 -0.01 0.01 -0.02 -0.01 0.01 -0.24 0.00 0.01 0.12 0.00 0.00 -0.01 0.00 -0.01 0.25 0.01 0.01 -0.20 -0.02 0.00 -0.20 0.01 0.00 -0.48 -0.01 0.02 -0.09 -0.02 0.02 -0.50 0.09 -0.14 -0.13 -0.01 0.01 0.06 0.02 0.02 0.00 0.00 0.00 0.06 -0.02 -0.02 0.00 0.00 0.00 0.11 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 0.18 0.00 0.00 0.21 0.00 0.00 -0.30 0.00 0.00 -0.11 0.00 0.00 -0.21 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