<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181888</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="3.88319"
                        y3="-0.15515"
                        z3="-1.29826"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.11876"
                        y3="-1.73094"
                        z3="0.09579"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.81403"
                        y3="-1.34258"
                        z3="0.27207"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.21153"
                        y3="0.70744"
                        z3="-0.52337"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.33463"
                        y3="0.61548"
                        z3="0.30545"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.84178"
                        y3="0.39669"
                        z3="0.17867"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.73134"
                        y3="0.82152"
                        z3="1.76884"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0362"
                        y3="1.44331"
                        z3="-0.29777"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.25863"
                        y3="-0.82255"
                        z3="0.55471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.10094"
                        y3="-0.57421"
                        z3="-0.24724"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.92573"
                        y3="0.04966"
                        z3="-0.0179"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.34436"
                        y3="1.27156"
                        z3="-0.39605"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.12153"
                        y3="-0.9983"
                        z3="0.45625"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.39041"
                        y3="-0.09347"
                        z3="-0.1358"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.63576"
                        y3="1.52636"
                        z3="-0.2856"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.15463"
                        y3="1.64016"
                        z3="2.21985"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.54371"
                        y3="-0.07816"
                        z3="2.37293"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7947"
                        y3="1.07272"
                        z3="1.86876"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.48266"
                        y3="2.39245"
                        z3="-0.59287"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.88918"
                        y3="-1.64093"
                        z3="0.91789"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.98094"
                        y3="2.08094"
                        z3="-0.76624"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.58326"
                        y3="-1.94733"
                        z3="0.74584"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.41465"
                        y3="-0.89166"
                        z3="-1.7059"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.80086"
                        y3="-1.4466"
                        z3="0.19366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6,11,13H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,12,13,5,6,11,10,14,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;;s8s11;s9s11;s3s4s11;s5;s7;s7;s7;s8;s9;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8025.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=000181888.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000181888</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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 11 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">10 23 10 14 24 14 6 7 10 15 8 9 16 17 18 12 19 13 20 12 13 14 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.3756 0.9955 1.2067 1.3806 0.9954 1.2107 1.5141 1.5301 1.5192 1.1268 1.4041 1.4029 1.0983 1.0998 1.0972 1.3947 1.0896 1.3948 1.0951 1.405 1.4035 1.4764 1.0942 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">10 14 6 6 6 7 7 10 5 5 8 5 5 5 16 16 17 6 6 12 6 6 13 1 1 2 12 12 13 8 8 11 9 9 11 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">23 24 7 10 15 10 15 15 8 9 9 16 17 18 17 18 18 12 19 19 13 20 20 2 5 5 13 14 14 11 21 21 11 22 22 4 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">113.0214 112.0531 110.8031 110.7144 109.6563 108.8199 108.8751 107.9028 119.1039 120.8631 120.021 110.9146 111.773 111.666 107.1344 107.5097 107.6141 120.004 120.4065 119.5895 120.127 119.9369 119.9339 120.0565 109.041 130.8982 120.212 118.2507 121.5372 119.8503 120.5717 119.578 119.7855 120.5351 119.6793 119.0109 111.6247 129.3644</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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">23 23 24 24 7 7 10 10 15 15 6 6 6 10 10 10 15 15 15 6 6 7 7 15 15 5 5 9 9 5 5 8 8 6 6 19 19 6 6 20 20 13 13 14 14 12 12 14 14 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">10 10 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">2 5 4 11 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 1 2 1 2 1 2 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 8 21 8 21 9 22 9 22 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">0.5921 179.9181 0.1512 -179.8988 104.1853 -74.5515 -134.9766 46.2866 -16.0258 165.2374 -54.8741 64.6154 -174.7676 -176.8278 -57.3383 63.2787 65.8017 -174.7088 -54.0918 118.7544 -62.0173 -119.238 59.9902 -1.2512 177.977 -178.6824 1.3369 0.0653 -179.9154 178.7346 -1.8065 0.0093 179.4683 -0.0238 -179.9907 179.9571 -0.0098 -0.1245 179.8758 -179.5835 0.4168 -0.092 179.8752 179.974 -0.0587 0.1663 -179.8341 -179.902 0.0976 -179.9389 0.0045 0.1281 -179.9286</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">125</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= 5460 NPrTT= 28290 LenC2= 4983 LenP2D= 17181.</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= 160 RedAO= T EigKep= 6.43D-04 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 10 out of a maximum of 125</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">0.00138 0.00363 0.00483 0.01078 0.01468 0.01751 0.01948 0.02000 0.02026 0.02063 0.02079 0.02099 0.02100 0.02113 0.02120 0.04266 0.04803 0.05027 0.05568 0.05653 0.05984 0.06101 0.14131 0.15450 0.15871 0.15999 0.16000 0.16000 0.16008 0.16038 0.16077 0.16356 0.17965 0.21732 0.22167 0.22971 0.24048 0.24723 0.24986 0.25069 0.25351 0.26600 0.28862 0.29962 0.31117 0.33076 0.33733 0.33892 0.34092 0.34303 0.34328 0.34336 0.34852 0.35487 0.41564 0.41757 0.44285 0.45053 0.45424 0.45684 0.47446 0.48505 0.48813 0.49686 0.82832 1.00519</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.18962335D-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">0.00296119 0.00000339 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000222 0.00000091 0.00000091</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">2.64493 1.88293 2.36341 2.65561 1.87940 2.37237 2.90253 2.93273 2.88685 2.08484 2.67973 2.68354 2.08495 2.08400 2.08726 2.66093 2.07131 2.66049 2.07057 2.68006 2.68190 2.80795 2.06905 2.06632 1.90986 1.89559 1.94561 1.91486 1.89382 1.91933 1.91604 1.87257 2.09333 2.11013 2.07928 1.91851 1.93115 1.93480 1.89688 1.89514 1.88638 2.10541 2.08738 2.09040 2.10298 2.08753 2.09260 2.13202 1.94277 2.20836 2.08898 2.06241 2.13179 2.09415 2.11652 2.07251 2.09554 2.10756 2.08009 2.11885 1.96609 2.19825 0.03001 -3.10195 0.00044 -3.14134 1.95091 -1.15833 -2.20192 0.97202 -0.16113 3.01281 -0.98050 1.11469 -3.07584 -3.10827 -1.01308 1.07957 1.11852 -3.06948 -0.97683 1.73704 -1.39440 -2.40018 0.75156 -0.31704 2.83470 -3.10247 0.04087 0.00734 -3.13250 3.10499 -0.04963 -0.00450 3.12406 -0.00402 3.13984 3.13582 -0.00351 -0.00163 3.13851 -3.13015 0.00999 -0.00220 3.13719 -3.14097 -0.00159 0.00501 -3.13516 -3.13952 0.00350 3.13957 -0.00222 0.00087 -3.14093</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">0.00029 0.00005 0.00008 0.00013 0.00003 0.00019 -0.00005 0.00001 0.00009 -0.00005 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00004 0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">0.00052 0.00001 0.00017 0.00033 0.00002 0.00021 0.00015 -0.00014 0.00050 -0.00015 0.00010 0.00013 0.00007 0.00008 0.00009 0.00009 0.00008 0.00008 -0.00003 0.00008 0.00005 0.00026 0.00000 0.00002 -0.00033 -0.00023 0.00025 0.00015 -0.00006 -0.00014 0.00017 -0.00038 -0.00002 0.00015 -0.00013 -0.00004 0.00006 -0.00002 -0.00004 0.00005 -0.00001 0.00009 -0.00003 -0.00006 0.00007 0.00002 -0.00009 0.00014 -0.00024 0.00010 -0.00001 -0.00010 0.00011 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00029 -0.00011 -0.00018 -0.00043 -0.00031 0.00016 -0.00017 0.00129 0.00137 0.00137 0.00145 0.00097 0.00105 0.00007 0.00003 0.00005 -0.00019 -0.00022 -0.00021 0.00026 0.00022 0.00024 0.00050 0.00062 0.00080 0.00092 0.00070 0.00082 0.00008 0.00015 0.00000 0.00007 -0.00006 -0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00008 -0.00008 -0.00005 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 0.00003 0.00004 0.00005 0.00003 -0.00001 -0.00002 0.00010 -0.00026 0.00015 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">0.00037 0.00011 -0.00004 0.00009 0.00005 0.00009 -0.00032 0.00007 0.00000 -0.00003 -0.00003 -0.00005 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00014 -0.00002 -0.00002 -0.00013 -0.00012 0.00034 -0.00050 0.00005 -0.00009 0.00021 -0.00004 0.00013 -0.00019 0.00007 0.00015 -0.00001 -0.00005 0.00000 -0.00004 -0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00019 0.00020 -0.00001 0.00005 0.00000 -0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00024 0.00013 0.00010 0.00055 0.00036 -0.00001 0.00006 0.00338 0.00291 0.00316 0.00269 0.00287 0.00239 -0.00067 -0.00057 -0.00068 -0.00020 -0.00010 -0.00022 -0.00023 -0.00014 -0.00025 -0.00041 -0.00060 -0.00037 -0.00057 -0.00018 -0.00038 -0.00031 -0.00044 0.00015 0.00002 0.00032 0.00005 -0.00015 -0.00042 -0.00006 -0.00015 0.00008 -0.00002 0.00006 -0.00003 0.00033 0.00024 -0.00004 0.00005 -0.00006 0.00003 0.00004 0.00012 0.00006 0.00014 -0.00013 -0.00006 -0.00015 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">0.00089 0.00012 0.00013 0.00043 0.00008 0.00029 -0.00017 -0.00007 0.00050 -0.00018 0.00007 0.00008 0.00006 0.00004 0.00005 0.00007 0.00006 0.00004 0.00001 0.00009 0.00005 0.00012 -0.00001 0.00000 -0.00046 -0.00035 0.00059 -0.00035 -0.00001 -0.00023 0.00038 -0.00041 0.00011 -0.00004 -0.00006 0.00011 0.00005 -0.00007 -0.00003 0.00001 -0.00007 0.00006 -0.00004 -0.00002 0.00004 0.00002 -0.00007 -0.00005 -0.00004 0.00009 0.00004 -0.00010 0.00006 -0.00006 0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00005 0.00003 -0.00008 0.00012 0.00005 0.00015 -0.00011 0.00467 0.00428 0.00453 0.00414 0.00383 0.00344 -0.00060 -0.00054 -0.00064 -0.00039 -0.00033 -0.00042 0.00003 0.00008 -0.00001 0.00009 0.00001 0.00043 0.00036 0.00052 0.00044 -0.00022 -0.00029 0.00016 0.00010 0.00026 -0.00001 -0.00013 -0.00040 -0.00006 -0.00016 0.00000 -0.00010 0.00001 -0.00006 0.00028 0.00021 -0.00006 0.00004 -0.00003 0.00007 0.00009 0.00016 0.00005 0.00012 -0.00003 -0.00031 0.00000 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">2.64582 1.88305 2.36354 2.65603 1.87948 2.37266 2.90237 2.93266 2.88735 2.08466 2.67981 2.68362 2.08502 2.08405 2.08732 2.66100 2.07137 2.66053 2.07058 2.68015 2.68194 2.80806 2.06904 2.06633 1.90941 1.89525 1.94620 1.91450 1.89381 1.91910 1.91642 1.87216 2.09344 2.11009 2.07922 1.91862 1.93120 1.93473 1.89685 1.89515 1.88632 2.10547 2.08733 2.09039 2.10302 2.08755 2.09253 2.13197 1.94273 2.20845 2.08902 2.06231 2.13185 2.09409 2.11654 2.07255 2.09551 2.10755 2.08012 2.11890 1.96611 2.19817 0.03013 -3.10191 0.00060 -3.14145 1.95557 -1.15405 -2.19739 0.97616 -0.15730 3.01626 -0.98110 1.11415 -3.07648 -3.10866 -1.01341 1.07915 1.11854 -3.06940 -0.97684 1.73713 -1.39439 -2.39975 0.75192 -0.31652 2.83514 -3.10269 0.04059 0.00750 -3.13241 3.10525 -0.04964 -0.00463 3.12366 -0.00408 3.13968 3.13582 -0.00361 -0.00163 3.13844 -3.12988 0.01019 -0.00226 3.13723 -3.14100 -0.00152 0.00510 -3.13500 -3.13946 0.00363 3.13954 -0.00253 0.00087 -3.14120</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">0.000292 0.000040 0.009814 0.002962</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.954350e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 11 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">10 23 10 14 24 14 6 7 10 15 8 9 16 17 18 12 19 13 20 12 13 14 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.3996 0.9964 1.2507 1.4053 0.9945 1.2554 1.536 1.5519 1.5277 1.1032 1.4181 1.4201 1.1033 1.1028 1.1045 1.4081 1.0961 1.4079 1.0957 1.4182 1.4192 1.4859 1.0949 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-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</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">10 14 6 6 6 7 7 10 5 5 8 5 5 5 16 16 17 6 6 12 6 6 13 1 1 2 12 12 13 8 8 11 9 9 11 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">23 24 7 10 15 10 15 15 8 9 9 16 17 18 17 18 18 12 19 19 13 20 20 2 5 5 13 14 14 11 21 21 11 22 22 4 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">109.4272 108.6096 111.4754 109.7132 108.5079 109.9697 109.7807 107.2904 119.9389 120.9014 119.1342 109.9225 110.6469 110.8558 108.6833 108.5835 108.0818 120.6309 119.5979 119.7712 120.492 119.6065 119.8973 122.1556 111.3123 126.5294 119.6899 118.1672 122.1427 119.9862 121.2674 118.7463 120.0653 120.7542 119.1804 121.401 112.6486 125.9505</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">23 23 24 24 7 7 10 10 15 15 6 6 6 10 10 10 15 15 15 6 6 7 7 15 15 5 5 9 9 5 5 8 8 6 6 19 19 6 6 20 20 13 13 14 14 12 12 14 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">10 10 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">2 5 4 11 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 1 2 1 2 1 2 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 8 21 8 21 9 22 9 22 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">1.7193 -177.7288 0.0253 -179.9854 111.7786 -66.3677 -126.1609 55.6928 -9.2321 172.6216 -56.1784 63.867 -176.2329 -178.0907 -58.0453 61.8549 64.0863 -175.8684 -55.9682 99.5252 -79.8933 -137.5204 43.0611 -18.1651 162.4164 -177.7585 2.3418 0.4206 -179.4791 177.9031 -2.8438 -0.2579 178.9952 -0.2301 179.8996 179.6694 -0.2009 -0.0937 179.8232 -179.3446 0.5722 -0.1258 179.7477 -179.9645 -0.0909 0.2869 -179.6313 -179.8811 0.2007 179.8841 -0.1273 0.0496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.883187"
                                 y3="-0.155153"
                                 z3="-1.29826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.118762"
                                 y3="-1.730942"
                                 z3="0.095792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.814028"
                                 y3="-1.342582"
                                 z3="0.27207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.211531"
                                 y3="0.707443"
                                 z3="-0.523371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.334626"
                                 y3="0.615479"
                                 z3="0.305446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.841775"
                                 y3="0.396693"
                                 z3="0.178669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.731337"
                                 y3="0.821519"
                                 z3="1.768837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.036196"
                                 y3="1.443314"
                                 z3="-0.297769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.258627"
                                 y3="-0.822548"
                                 z3="0.554706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.100939"
                                 y3="-0.574211"
                                 z3="-0.247242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.92573"
                                 y3="0.049663"
                                 z3="-0.017895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.344359"
                                 y3="1.27156"
                                 z3="-0.396051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.121528"
                                 y3="-0.9983"
                                 z3="0.456246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.390413"
                                 y3="-0.093472"
                                 z3="-0.135799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.635758"
                                 y3="1.526357"
                                 z3="-0.285595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.154628"
                                 y3="1.640156"
                                 z3="2.219852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.543714"
                                 y3="-0.07816"
                                 z3="2.372928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.794702"
                                 y3="1.072717"
                                 z3="1.868758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.482656"
                                 y3="2.392449"
                                 z3="-0.592868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.88918"
                                 y3="-1.640932"
                                 z3="0.917892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.980935"
                                 y3="2.080935"
                                 z3="-0.766242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.583257"
                                 y3="-1.947332"
                                 z3="0.745837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.41465"
                                 y3="-0.891658"
                                 z3="-1.705902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.800855"
                                 y3="-1.446597"
                                 z3="0.193661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6,11,13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,12,13,5,6,11,10,14,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;;s8s11;s9s11;s3s4s11;s5;s7;s7;s7;s8;s9;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.238490 0.000000 7.945001 6.945896 0.000000 8.177346 7.749986 2.234578 0.000000 2.358768 2.482844 6.452989 6.599058 0.000000 3.425790 3.117430 4.970946 5.111294 1.514115 0.000000 3.418732 3.076400 7.054463 7.312363 1.530146 2.505904 0.000000 4.284322 4.442185 4.786456 4.316896 2.516339 1.404053 3.452720 0.000000 4.125086 3.035812 4.115439 4.846177 2.537681 1.402859 3.208016 2.431115 0.000000 1.375558 1.206655 6.976880 7.429071 1.519231 2.495571 2.479767 3.669552 2.963702 0.000000 5.951874 5.350736 2.363915 2.431680 4.309911 2.796096 5.047420 2.422756 2.420752 5.070426 0.000000 5.493335 5.401516 3.657785 2.924913 3.802298 2.423815 4.636871 1.394665 2.803354 4.815567 1.405001 0.000000 5.369950 4.318188 2.720663 3.662967 3.817332 2.424379 4.458610 2.805413 1.394780 4.301625 1.403487 2.434816 0.000000 7.366164 6.715974 1.380609 1.210748 5.785618 4.272068 6.476162 3.758935 3.784685 6.510083 1.476376 2.473334 2.513378 0.000000 2.325735 3.314928 7.081069 6.900183 1.126814 2.170267 2.174080 2.600917 3.445898 2.151802 4.802027 3.989794 4.587093 6.241876 0.000000 4.311399 4.099450 6.950931 6.994513 2.178833 2.726942 1.098260 3.296197 3.525967 3.447532 4.917977 4.384258 4.561245 6.269134 2.553762 0.000000 3.908675 2.871884 6.814195 7.391824 2.190738 2.817242 1.099796 3.966756 3.013580 2.724309 5.070336 4.960454 4.237255 6.442655 3.106556 1.768454 0.000000 3.397867 3.385381 8.140998 8.363939 2.187426 3.468888 1.097192 4.354027 4.221681 2.769681 6.109782 5.619506 5.518480 7.550107 2.488007 1.770620 1.773042 0.000000 4.307141 4.942232 5.758478 4.987932 2.719262 2.169626 3.619674 1.089618 3.421012 3.971893 3.408748 2.152467 3.895026 4.624865 2.341021 3.357503 4.375822 4.332545 0.000000 4.010355 2.378021 4.756707 5.797358 2.748781 2.168090 3.190817 3.423155 1.095104 2.717960 3.414312 3.898429 2.160796 4.671168 3.811907 3.749933 2.701272 4.087798 4.326178 0.000000 6.298497 6.424984 4.019800 2.630784 4.681895 3.420120 5.497114 2.166759 3.897532 5.757135 2.165441 1.094239 3.422681 2.666858 4.674659 5.119954 5.915110 6.427885 2.489253 4.992611 0.000000 6.105100 4.751670 2.359347 3.945446 4.702313 3.420075 5.227694 3.899772 2.166612 4.981301 2.165309 3.423777 1.094403 2.734939 5.561516 5.386518 4.813847 6.269297 4.989371 2.497284 4.321049 0.000000 0.995522 2.372725 8.475072 8.852486 3.262435 4.239916 4.224018 5.158080 4.731559 1.988542 6.628414 6.289786 5.944369 8.001333 3.320922 5.189347 4.560596 4.125688 5.242593 4.458099 7.114969 6.565086 0.000000 8.905405 7.925324 0.995387 2.345491 7.428307 5.936094 8.022434 5.655984 5.110592 7.962022 3.248060 4.436609 3.715827 1.982130 8.023176 7.874785 7.782321 9.112436 6.578175 5.739231 4.617017 3.302813 9.425594 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7218760 0.3168208 0.2992012</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-10.03353 -9.93831 -9.93288 -9.92815 -9.91933 -9.91704 -9.91703 -9.91116 -9.90267 -1.04527 -1.03156 -0.95731 -0.94255 -0.80788 -0.75745 -0.69797 -0.69315 -0.62720 -0.61147 -0.57059 -0.55283 -0.52787 -0.48995 -0.46288 -0.44932 -0.42477 -0.42000 -0.40986 -0.40775 -0.40355 -0.39534 -0.38815 -0.37416 -0.36305 -0.34829 -0.33633 -0.33075 -0.32824 -0.31312 -0.31096 -0.28767 -0.27562 -0.24670 -0.24222 -0.23680 -0.23342</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.08637 -0.04986 -0.04729 0.00817 0.03384 0.04188 0.08730 0.09318 0.10270 0.10665 0.12139 0.14351 0.15092 0.15273 0.15784 0.16462 0.16870 0.17840 0.18704 0.20655 0.20940 0.21343 0.23793 0.24422 0.25039 0.25914 0.26705 0.27098 0.28567 0.29653 0.32888 0.33017 0.33708 0.34878 0.34980 0.35727 0.36224 0.38423 0.38708 0.39795 0.40653 0.41472 0.41763 0.42983 0.43977 0.44972 0.46611 0.48947 0.50337 0.50744 0.52450 0.53101 0.53811 0.59168 0.60565 0.62312 0.63667 0.64360 0.65418 0.66483 0.67502 0.68424 0.71584 0.72634 0.75668 0.78561 0.80051 0.80616 0.82364 0.82748 0.85214 0.86842 0.88974 0.93022 0.95101 0.95592 0.96734 0.99921 1.01049 1.03171 1.05601 1.09595 1.10588 1.11005 1.13842 1.16228 1.20278 1.26683 1.33687 1.38689 1.48221 1.57021 1.59545 1.70953 1.73482 22.27001 22.43590 22.48319 22.55884 22.57011 22.60118 22.65417 22.67083 22.73881 22.79247 41.44215 41.46606 41.53736 41.55416</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="160">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="160">-18.81384 -18.80146 -18.77612 -18.76131 -10.04453 -10.03353 -9.93831 -9.93288 -9.92815 -9.91933 -9.91704 -9.91703 -9.91116 -9.90267 -1.04527 -1.03156 -0.95731 -0.94255 -0.80788 -0.75745 -0.69797 -0.69315 -0.62720 -0.61147 -0.57059 -0.55283 -0.52787 -0.48995 -0.46288 -0.44932 -0.42477 -0.42000 -0.40986 -0.40775 -0.40355 -0.39534 -0.38815 -0.37416 -0.36305 -0.34829 -0.33633 -0.33075 -0.32824 -0.31312 -0.31096 -0.28767 -0.27562 -0.24670 -0.24222 -0.23680 -0.23342 -0.08637 -0.04986 -0.04729 0.00817 0.03384 0.04188 0.08730 0.09318 0.10270 0.10665 0.12139 0.14351 0.15092 0.15273 0.15784 0.16462 0.16870 0.17840 0.18704 0.20655 0.20940 0.21343 0.23793 0.24422 0.25039 0.25914 0.26705 0.27098 0.28567 0.29653 0.32888 0.33017 0.33708 0.34878 0.34980 0.35727 0.36224 0.38423 0.38708 0.39795 0.40653 0.41472 0.41763 0.42983 0.43977 0.44972 0.46611 0.48947 0.50337 0.50744 0.52450 0.53101 0.53811 0.59168 0.60565 0.62312 0.63667 0.64360 0.65418 0.66483 0.67502 0.68424 0.71584 0.72634 0.75668 0.78561 0.80051 0.80616 0.82364 0.82748 0.85214 0.86842 0.88974 0.93022 0.95101 0.95592 0.96734 0.99921 1.01049 1.03171 1.05601 1.09595 1.10588 1.11005 1.13842 1.16228 1.20278 1.26683 1.33687 1.38689 1.48221 1.57021 1.59545 1.70953 1.73482 22.27001 22.43590 22.48319 22.55884 22.57011 22.60118 22.65417 22.67083 22.73881 22.79247 41.44215 41.46606 41.53736 41.55416</array>
                     <matrix cols="160"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="160">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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">1.13233 0.85941 0.95303 0.87230 1.14191 1.19891 1.12203 0.37549 0.41446 0.34255 1.13245 0.85922 0.97359 0.82985 1.14790 1.08547 1.18103 0.39791 0.19528 0.40390 1.13229 0.85946 0.94752 0.88070 1.07414 1.13723 1.25774 0.29715 0.35614 0.50635 1.13244 0.85923 0.97188 0.83554 1.18996 1.18358 1.03904 0.31307 0.34642 0.35387 1.17423 0.81401 0.72198 0.66280 0.87831 0.88596 0.89805 0.06594 0.14197 0.08764 1.17440 0.81392 0.75974 0.37976 0.89510 0.91534 0.77882 -0.15599 -0.21999 0.13616 1.17422 0.81432 0.72680 0.69209 0.93208 0.94056 0.84885 0.22275 0.23783 0.11381 1.17435 0.81400 0.75154 0.54828 0.92730 0.91740 0.78867 0.10023 0.19242 0.23010 1.17433 0.81397 0.74975 0.56021 0.93611 0.91966 0.78193 0.06854 0.13349 0.23336 1.17462 0.81385 0.80981 0.23180 0.77987 0.90489 0.77220 0.13625 0.09886 0.11335 1.17430 0.81396 0.75524 0.42858 0.88634 0.92409 0.82590 -0.06137 -0.16835 0.17259 1.17438 0.81397 0.75389 0.56193 0.93792 0.91700 0.76345 0.10950 0.12530 0.20966 1.17438 0.81394 0.75324 0.57358 0.93338 0.92783 0.75676 0.03071 0.17416 0.20270 1.17455 0.81383 0.80889 0.18786 0.94104 0.79190 0.74951 0.14721 0.11317 0.16064 0.50334 0.24289 0.51153 0.24949 0.51030 0.24686 0.51330 0.25464 0.51825 0.23609 0.51054 0.20905 0.51168 0.21861 0.51079 0.20987 0.47144 0.15228 0.47016 0.14593</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1669 0.2605 0.3177</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2055</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.6834 -80.6511 -79.8378</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.2905 -5.2066 2.6604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0407 -1.9270 -1.1137 10.2905 -5.2066 2.6604</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.0623 17.9712 -22.7137 -17.4031 -51.4236 -9.4414 8.1135 -4.9777 -10.6116 12.5860</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3162.6076 -560.7583 -346.1858 226.6815 -240.4409 53.5287 -0.6815 -67.3989 23.5426 -694.4913 -602.7811 -145.6540 86.7968 -30.2393 -18.8917</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="3.630004"
                                 y3="-0.10679"
                                 z3="-1.543149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.373839"
                                 y3="-1.618224"
                                 z3="0.199366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.86554"
                                 y3="-1.361517"
                                 z3="0.283241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.18304"
                                 y3="0.72888"
                                 z3="-0.67524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.380897"
                                 y3="0.651708"
                                 z3="0.383344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.873618"
                                 y3="0.412697"
                                 z3="0.209742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.770232"
                                 y3="0.75927"
                                 z3="1.881794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.057586"
                                 y3="1.423638"
                                 z3="-0.358557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.271882"
                                 y3="-0.796921"
                                 z3="0.647158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.162017"
                                 y3="-0.482067"
                                 z3="-0.278577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.928904"
                                 y3="0.03006"
                                 z3="-0.039029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.332883"
                                 y3="1.23855"
                                 z3="-0.481391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.117345"
                                 y3="-0.989098"
                                 z3="0.523834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.399341"
                                 y3="-0.122656"
                                 z3="-0.188681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.650129"
                                 y3="1.584712"
                                 z3="-0.140272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.180798"
                                 y3="1.555697"
                                 z3="2.367145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.575101"
                                 y3="-0.192504"
                                 z3="2.403553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.842961"
                                 y3="0.997649"
                                 z3="1.99323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.515261"
                                 y3="2.356822"
                                 z3="-0.706568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.89731"
                                 y3="-1.589834"
                                 z3="1.072227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.972946"
                                 y3="2.012726"
                                 z3="-0.917014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.584767"
                                 y3="-1.919919"
                                 z3="0.856588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.102227"
                                 y3="-0.876821"
                                 z3="-1.963717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.850995"
                                 y3="-1.399663"
                                 z3="0.154673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6,11,13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,12,13,5,6,11,10,14,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;;s8s11;s9s11;s3s4s11;s5;s7;s7;s7;s8;s9;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.320865 0.000000 7.816216 7.244415 0.000000 7.905395 7.961172 2.321476 0.000000 2.418049 2.484426 6.563618 6.649198 0.000000 3.307591 3.221157 5.060915 5.143244 1.535954 0.000000 3.635863 2.974455 7.147488 7.408599 1.551936 2.552060 0.000000 4.062960 4.534506 4.853855 4.308815 2.558138 1.418053 3.580364 0.000000 4.068256 3.239937 4.191595 4.891128 2.572172 1.420069 3.191835 2.447094 0.000000 1.399638 1.250661 7.104621 7.454770 1.527656 2.505160 2.522225 3.643570 3.051065 0.000000 5.760431 5.558125 2.406430 2.444227 4.374841 2.839442 5.128663 2.447508 2.449124 5.122219 0.000000 5.250478 5.547777 3.709361 2.901850 3.858020 2.455269 4.759192 1.408102 2.827019 4.817238 1.418229 0.000000 5.252448 4.546627 2.783731 3.713181 3.866482 2.455121 4.473712 2.824955 1.407868 4.383365 1.419199 2.453436 0.000000 7.158667 6.947177 1.405287 1.255403 5.859864 4.324757 6.567213 3.790807 3.825067 6.571809 1.485901 2.491747 2.542814 0.000000 2.406116 3.301198 7.163350 6.907304 1.103247 2.156877 2.187357 2.606698 3.456629 2.133713 4.836810 4.012553 4.610791 6.285979 0.000000 4.489372 4.024474 7.029297 7.101984 2.189225 2.769397 1.103310 3.457589 3.483839 3.480678 5.000690 4.534391 4.555385 6.362945 2.551128 0.000000 4.086150 2.743920 6.880711 7.483341 2.198103 2.841499 1.102807 4.071738 2.958896 2.760822 5.128528 5.063908 4.219250 6.512949 3.104057 1.792486 0.000000 3.710944 3.206371 8.240796 8.462249 2.202053 3.512832 1.104532 4.476766 4.217226 2.795416 6.195218 5.742051 5.541744 7.646355 2.513826 1.792767 1.786700 0.000000 4.058432 4.979274 5.830711 4.972446 2.752438 2.178913 3.786381 1.096089 3.440625 3.904840 3.439967 2.171837 3.921029 4.662630 2.339766 3.586576 4.518280 4.495535 0.000000 4.062909 2.626003 4.833153 5.851498 2.774906 2.180498 3.111515 3.439955 1.095698 2.860196 3.441864 3.922658 2.172661 4.712081 3.823646 3.635728 2.557331 4.027428 4.345821 0.000000 6.023076 6.558828 4.050684 2.567340 4.743338 3.454360 5.648205 2.186769 3.921735 5.744514 2.168816 1.094896 3.437884 2.669256 4.707372 5.314901 6.047639 6.582148 2.520687 5.017359 0.000000 6.019968 5.011061 2.417120 4.014182 4.750128 3.450096 5.214894 3.918325 2.179938 5.088023 2.173241 3.439413 1.093451 2.759605 5.586637 5.342394 4.762517 6.266130 5.014388 2.513198 4.331518 0.000000 0.996403 2.399824 8.292711 8.537218 3.287563 4.100085 4.386224 4.922171 4.636226 1.969650 6.395420 6.017683 5.783118 7.745517 3.390086 5.325917 4.676906 4.386147 4.990309 4.471782 6.808288 6.433045 0.000000 8.745368 8.227859 0.994537 2.380255 7.520683 6.004904 8.107221 5.685824 5.181670 8.077007 3.258872 4.443180 3.774252 1.963655 8.078388 7.941996 7.852490 9.203926 6.606786 5.824180 4.590869 3.381064 9.215265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6250380 0.3109147 0.2985795</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= 156 156 156 156 156 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="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= 5460 NPrTT= 28290 LenC2= 4976 LenP2D= 17113.</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= 160 RedAO= T EigKep= 6.93D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 155 155 155 155 155 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">-686.811691353396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.776766184763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034925168633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.018282439880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241516255117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.043595941842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025313501962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.129856273057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086260331215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.132893111257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003036838200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133083028092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189916835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133182805799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099777707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133190193312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007387514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133220883454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030690142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133220811708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000071746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133221064380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133221103952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133221119716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133221120730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133221120788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.133221120792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-687.133221121</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.846778428006e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.296921522043e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.080520527714e+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=85137518.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97318 IEndB=       97318 NGot=   402653184 MDV=   319602227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319602227 LenY=   319576186</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=  12880 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">8.52538258e-01 1.02498829e-01 1.24987062e-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 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014452744 0.016414204 -0.022425788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006658957 -0.063704546 0.029864740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001704367 -0.029308971 0.010461468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037464610 0.055879672 -0.024782880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003694749 0.010126797 -0.007179545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008498571 0.003515299 -0.002822634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002523146 0.001829134 0.013914474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025554 0.004866966 -0.001596086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003095205 -0.009884949 0.005350399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004564733 0.050249526 -0.020940626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007770628 0.003191024 -0.002142606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006119617 0.008953140 -0.003399808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002987137 -0.011004236 0.003974858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026347810 -0.035702704 0.016037432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003663510 -0.013208472 0.006345030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002548958 0.003341516 -0.000014236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001027633 -0.003363158 0.000188348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005317464 0.000759893 -0.000542355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002878126 0.003129545 -0.001232759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173544 0.000502420 -0.000457802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001659085 -0.000463548 -0.000081899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000362625 0.001389164 -0.000586397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002346489 -0.002084805 0.003337163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003089059 0.004577089 -0.001268491</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063704546</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016089900</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">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">-687.145302367313</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145456146850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153779537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145453058904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003087945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145457276910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004218006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145446081707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011195203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145445890059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000191648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145446244992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000354933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145446267205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145446289709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145446291844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145446291898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145446291911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-687.145446292</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.839518549115e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.276369824839e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.070653780875e+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=85137518.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97318 IEndB=       97318 NGot=   402653184 MDV=   319602227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319602227 LenY=   319576186</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=  12880 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">
                  <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="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-18.822646 -18.812220 -18.778545 -18.766695 -10.048572 -10.040049 -9.942210 -9.940869 -9.935319 -9.924570 -9.923934 -9.923105 -9.919289 -9.903666 -1.028392 -1.017095 -0.948245 -0.936080 -0.803023 -0.752667 -0.695290 -0.691829 -0.625539 -0.608122 -0.569126 -0.551307 -0.525707 -0.486940 -0.461775 -0.450922 -0.424056 -0.417119 -0.410512 -0.403964 -0.400926 -0.391991 -0.388880 -0.374152 -0.361403 -0.347647 -0.340526 -0.331177 -0.328629 -0.315970 -0.311495 -0.287253 -0.277789 -0.248905 -0.243299 -0.236801 -0.236075 -0.096151 -0.062738 -0.052883 -0.003375 0.029133 0.037588 0.085597 0.089594 0.093212 0.107180 0.111101 0.137235 0.144227 0.149160 0.150812 0.160821 0.163303 0.165816 0.172963 0.200870 0.206631 0.208694 0.223872 0.235322 0.248116 0.255640 0.262189 0.270247 0.284173 0.284920 0.322997 0.324437 0.332053 0.337194 0.343475 0.351393 0.360279 0.371117 0.380005 0.392491 0.399338 0.409011 0.415039 0.418468 0.429151 0.437080 0.462508 0.466564 0.478331 0.495331 0.507216 0.517176 0.521232 0.578640 0.591353 0.605483 0.613491 0.636833 0.642531 0.659206 0.671637 0.676205 0.705340 0.728708 0.747781 0.776988 0.794126 0.798016 0.816527 0.824866 0.842334 0.860130 0.892105 0.920478 0.940204 0.946473 0.958947 0.991182 1.011186 1.039798 1.056137 1.084843 1.108470 1.111909 1.138200 1.167908 1.198577 1.251185 1.326814 1.376527 1.471080 1.574900 1.602881 1.691505 1.720667 22.259430 22.422512 22.473864 22.552740 22.563834 22.594890 22.643615 22.657919 22.722872 22.771139 41.440384 41.457861 41.527388 41.541151</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">29.116027 29.116225 29.117006 29.117195 15.957132 15.956821 15.956322 15.955474 15.954023 15.954296 15.954299 15.954510 15.954012 15.956880 2.512227 2.505785 2.855514 2.848253 1.496356 1.520521 1.622116 1.630195 1.538817 1.811037 1.469633 1.822446 1.590244 1.363335 1.488343 1.500933 2.262516 1.877106 1.399217 1.828124 1.547826 1.402722 1.297808 1.422546 1.815069 1.590333 2.009604 1.392130 1.384970 1.544813 1.424059 2.398593 2.359270 1.953363 1.259964 1.998204 2.211714 1.843364 2.256703 1.466464 1.982600 1.566728 1.578792 1.292436 1.136074 1.789378 1.206065 2.004632 1.873973 1.699164 1.433466 1.405209 1.239823 1.349606 1.645391 1.377403 1.177980 1.327568 1.422569 1.862046 1.765391 1.312820 1.658584 1.298726 1.436319 1.524386 1.390002 1.609247 1.674591 1.625020 1.848591 1.656894 1.503850 2.149766 2.335008 2.141472 1.926302 1.771173 1.920911 1.859264 1.624080 2.217095 2.076540 1.856439 2.884865 2.477363 2.045145 2.384077 1.933928 2.024903 2.501158 2.472311 2.722575 3.427335 2.318038 2.491471 2.517192 2.084257 2.255467 2.433396 2.500676 2.497935 2.641604 2.580351 2.958021 2.863261 2.893188 2.669767 2.743818 2.776666 3.051062 2.872362 2.840208 2.669057 3.024444 2.899769 2.983954 3.106075 2.651638 2.889154 2.652517 2.905248 2.581173 2.647446 2.797336 2.851160 2.853265 3.006689 4.837358 4.761656 5.216910 5.174407 57.410555 57.402376 57.404115 57.407551 57.407284 57.399107 57.394358 57.383466 57.399533 57.382813 105.854495 105.853773 105.841716 105.841409</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.839518549115D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1311.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-19T01:09:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.412429 -0.206589 -0.448737 -0.225042 -0.330886 0.522748 -0.703312 -0.444308 -0.371347 0.164514 0.248727 -0.367001 -0.340685 0.111390 0.253769 0.238982 0.242838 0.232066 0.245662 0.280406 0.269710 0.279336 0.376281 0.383907</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="46">-10.04005 -9.94221 -9.94087 -9.93532 -9.92457 -9.92393 -9.92311 -9.91929 -9.90367 -1.02839 -1.01710 -0.94824 -0.93608 -0.80302 -0.75267 -0.69529 -0.69183 -0.62554 -0.60812 -0.56913 -0.55131 -0.52571 -0.48694 -0.46178 -0.45092 -0.42406 -0.41712 -0.41051 -0.40396 -0.40093 -0.39199 -0.38888 -0.37415 -0.36140 -0.34765 -0.34053 -0.33118 -0.32863 -0.31597 -0.31149 -0.28725 -0.27779 -0.24890 -0.24330 -0.23680 -0.23608</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.09615 -0.06274 -0.05288 -0.00337 0.02913 0.03759 0.08560 0.08959 0.09321 0.10718 0.11110 0.13724 0.14423 0.14916 0.15081 0.16082 0.16330 0.16582 0.17296 0.20087 0.20663 0.20869 0.22387 0.23532 0.24812 0.25564 0.26219 0.27025 0.28417 0.28492 0.32300 0.32444 0.33205 0.33719 0.34347 0.35139 0.36028 0.37112 0.38000 0.39249 0.39934 0.40901 0.41504 0.41847 0.42915 0.43708 0.46251 0.46656 0.47833 0.49533 0.50722 0.51718 0.52123 0.57864 0.59135 0.60548 0.61349 0.63683 0.64253 0.65921 0.67164 0.67621 0.70534 0.72871 0.74778 0.77699 0.79413 0.79802 0.81653 0.82487 0.84233 0.86013 0.89210 0.92048 0.94020 0.94647 0.95895 0.99118 1.01119 1.03980 1.05614 1.08484 1.10847 1.11191 1.13820 1.16791 1.19858 1.25118 1.32681 1.37653 1.47108 1.57490 1.60288 1.69150 1.72067 22.25943 22.42251 22.47386 22.55274 22.56383 22.59489 22.64362 22.65792 22.72287 22.77114 41.44038 41.45786 41.52739 41.54115</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="160">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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">1.13239 0.85934 0.95735 0.88410 1.19441 1.18155 1.06475 0.43538 0.40540 0.29074 1.13254 0.85915 0.97670 0.85445 1.08861 1.06736 1.21891 0.38906 0.23068 0.41844 1.13236 0.85938 0.95264 0.89256 1.06426 1.12985 1.25138 0.28704 0.37042 0.50007 1.13254 0.85916 0.97585 0.85687 1.20099 1.13994 1.03256 0.34767 0.34673 0.35871 1.17426 0.81402 0.72265 0.66230 0.86319 0.89546 0.89216 0.07162 0.14370 0.08797 1.17445 0.81393 0.75962 0.40078 0.88194 0.89943 0.78230 -0.14376 -0.19473 0.11359 1.17425 0.81435 0.72587 0.70201 0.92655 0.94035 0.83876 0.21655 0.23047 0.12022 1.17438 0.81403 0.75159 0.56269 0.91920 0.90566 0.79086 0.09835 0.19293 0.22364 1.17436 0.81400 0.75024 0.56530 0.92645 0.90602 0.78791 0.07370 0.13493 0.23263 1.17471 0.81387 0.81046 0.25819 0.75415 0.87803 0.77989 0.16028 0.10149 0.08846 1.17434 0.81399 0.75482 0.44491 0.87915 0.91154 0.82564 -0.07367 -0.13843 0.15505 1.17441 0.81399 0.75483 0.56906 0.93093 0.90308 0.76908 0.10157 0.12569 0.20669 1.17440 0.81397 0.75362 0.57958 0.92430 0.91562 0.76416 0.03549 0.17210 0.20085 1.17464 0.81386 0.80725 0.23524 0.92306 0.77661 0.73953 0.14318 0.10925 0.16546 0.51272 0.23620 0.50947 0.25851 0.50859 0.24780 0.51004 0.26368 0.51510 0.24373 0.51171 0.21918 0.51019 0.21751 0.51135 0.21401 0.47240 0.14894 0.47235 0.14269</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.405407 -0.235908 -0.439975 -0.251013 -0.327328 0.512443 -0.689373 -0.433349 -0.365530 0.180464 0.252659 -0.349337 -0.334098 0.111916 0.251083 0.232016 0.243602 0.226272 0.241172 0.269116 0.272295 0.274647 0.378667 0.384965</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.75957236e-01 9.21717263e-02 7.99769815e-02</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">1.7181 0.2343 0.2033</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7459</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.4185 -80.7404 -80.0738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.4795 -6.5267 3.3066</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3257 -0.9962 -0.3296 11.4795 -6.5267 3.3066</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.6262 13.8966 -21.9202 -17.1534 -40.3387 -9.6482 10.0072 -7.6676 -10.8256 13.4679</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3268.0807 -536.8304 -409.2624 270.0093 -270.9569 38.1891 9.2799 -97.8226 38.6394 -711.0905 -624.4555 -149.7475 101.8639 -38.5593 -27.0180</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">-687.1454463</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.565E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.277E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.9856363,-0.7406161,-0.2450202,8.5347584,-4.8524187,2.4583939</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6759572 0.0921717 0.079977</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="3.63000411"
                        y3="-0.10678966"
                        z3="-1.5431487">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000086164 0.000125131 -0.000258340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010962 -0.000074897 0.000025148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010166 -0.000134234 0.000064300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000115892 0.000134094 -0.000071492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000133678 0.000136814 0.000072402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000092086 -0.000001703 -0.000022933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000027466 -0.000023043 -0.000001684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008752 -0.000016837 -0.000026698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007179 0.000005017 0.000034034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000054272 -0.000057632 0.000195059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010925 -0.000010775 0.000012133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017234 0.000031654 -0.000027671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003029 -0.000013561 0.000010207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000132555 -0.000027409 0.000001420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013568 -0.000053316 0.000002681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007705 0.000017496 0.000007588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007048 -0.000002678 0.000005287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013309 0.000005732 -0.000004481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008446 0.000009380 -0.000009235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000462 -0.000005221 -0.000001424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002452 -0.000004110 -0.000004051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001228 0.000000049 0.000004677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000017997 -0.000057932 0.000005209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000025530 0.000017981 -0.000012138</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.37383929"
                        y3="-1.61822408"
                        z3="0.19936621"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.86554049"
                        y3="-1.36151695"
                        z3="0.28324066"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.18304041"
                        y3="0.72887999"
                        z3="-0.67523976"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.38089739"
                        y3="0.65170804"
                        z3="0.38334359"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.87361822"
                        y3="0.41269723"
                        z3="0.20974226"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.77023167"
                        y3="0.75927036"
                        z3="1.88179408"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.05758554"
                        y3="1.42363814"
                        z3="-0.35855673"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.27188201"
                        y3="-0.7969212"
                        z3="0.64715753"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.16201693"
                        y3="-0.48206687"
                        z3="-0.27857723"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.92890384"
                        y3="0.03006023"
                        z3="-0.03902913"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.33288345"
                        y3="1.23855009"
                        z3="-0.48139119"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.11734546"
                        y3="-0.98909773"
                        z3="0.52383411"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.39934051"
                        y3="-0.12265554"
                        z3="-0.18868118"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.65012926"
                        y3="1.58471175"
                        z3="-0.14027197"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.18079849"
                        y3="1.55569707"
                        z3="2.36714542"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.57510121"
                        y3="-0.19250416"
                        z3="2.40355297"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.84296072"
                        y3="0.99764944"
                        z3="1.99322978"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.51526133"
                        y3="2.35682165"
                        z3="-0.7065677"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89730988"
                        y3="-1.58983359"
                        z3="1.07222745"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.97294594"
                        y3="2.01272622"
                        z3="-0.91701446"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5847669"
                        y3="-1.91991899"
                        z3="0.85658759"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.1022267"
                        y3="-0.87682072"
                        z3="-1.96371681"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.85099477"
                        y3="-1.3996627"
                        z3="0.1546732"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6,11,13H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,12,13,5,6,11,10,14,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;;s8s11;s9s11;s3s4s11;s5;s7;s7;s7;s8;s9;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181888</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Sep-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(C10H10O4)]</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="3.6300"
                        y3="-0.10679"
                        z3="-1.54315"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.37384"
                        y3="-1.61822"
                        z3="0.19937"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.86554"
                        y3="-1.36152"
                        z3="0.28324"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.18304"
                        y3="0.72888"
                        z3="-0.67524"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3809"
                        y3="0.65171"
                        z3="0.38334"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.87362"
                        y3="0.4127"
                        z3="0.20974"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.77023"
                        y3="0.75927"
                        z3="1.88179"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.05759"
                        y3="1.42364"
                        z3="-0.35856"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.27188"
                        y3="-0.79692"
                        z3="0.64716"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.16202"
                        y3="-0.48207"
                        z3="-0.27858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9289"
                        y3="0.03006"
                        z3="-0.03903"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.33288"
                        y3="1.23855"
                        z3="-0.48139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.11735"
                        y3="-0.9891"
                        z3="0.52383"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.39934"
                        y3="-0.12266"
                        z3="-0.18868"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.65013"
                        y3="1.58471"
                        z3="-0.14027"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.1808"
                        y3="1.5557"
                        z3="2.36715"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5751"
                        y3="-0.1925"
                        z3="2.40355"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.84296"
                        y3="0.99765"
                        z3="1.99323"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.51526"
                        y3="2.35682"
                        z3="-0.70657"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89731"
                        y3="-1.58983"
                        z3="1.07223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.97295"
                        y3="2.01273"
                        z3="-0.91701"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.58477"
                        y3="-1.91992"
                        z3="0.85659"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.10223"
                        y3="-0.87682"
                        z3="-1.96372"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.8510"
                        y3="-1.39966"
                        z3="0.15467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6,11,13H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,12,13,5,6,11,10,14,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;;s8s11;s9s11;s3s4s11;s5;s7;s7;s7;s8;s9;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8606.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=000181888-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000181888</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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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">0.000236 0.000067 0.036295 0.013603</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.015828e-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">834.6187565246</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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="3.630004"
                                 y3="-0.10679"
                                 z3="-1.543149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.373839"
                                 y3="-1.618224"
                                 z3="0.199366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.86554"
                                 y3="-1.361517"
                                 z3="0.283241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.18304"
                                 y3="0.72888"
                                 z3="-0.67524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.380897"
                                 y3="0.651708"
                                 z3="0.383344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.873618"
                                 y3="0.412697"
                                 z3="0.209742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.770232"
                                 y3="0.75927"
                                 z3="1.881794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.057586"
                                 y3="1.423638"
                                 z3="-0.358557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.271882"
                                 y3="-0.796921"
                                 z3="0.647158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.162017"
                                 y3="-0.482067"
                                 z3="-0.278577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.928904"
                                 y3="0.03006"
                                 z3="-0.039029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.332883"
                                 y3="1.23855"
                                 z3="-0.481391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.117345"
                                 y3="-0.989098"
                                 z3="0.523834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.399341"
                                 y3="-0.122656"
                                 z3="-0.188681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.650129"
                                 y3="1.584712"
                                 z3="-0.140272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.180798"
                                 y3="1.555697"
                                 z3="2.367145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.575101"
                                 y3="-0.192504"
                                 z3="2.403553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.842961"
                                 y3="0.997649"
                                 z3="1.99323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.515261"
                                 y3="2.356822"
                                 z3="-0.706568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.89731"
                                 y3="-1.589834"
                                 z3="1.072227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.972946"
                                 y3="2.012726"
                                 z3="-0.917014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.584767"
                                 y3="-1.919919"
                                 z3="0.856588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.102227"
                                 y3="-0.876821"
                                 z3="-1.963717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.850995"
                                 y3="-1.399663"
                                 z3="0.154673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6,11,13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,12,13,5,6,11,10,14,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;;s8s11;s9s11;s3s4s11;s5;s7;s7;s7;s8;s9;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.320864 0.000000 7.816215 7.244415 0.000000 7.905395 7.961172 2.321476 0.000000 2.418049 2.484426 6.563617 6.649197 0.000000 3.307591 3.221157 5.060915 5.143244 1.535954 0.000000 3.635863 2.974455 7.147488 7.408599 1.551935 2.552061 0.000000 4.062959 4.534505 4.853855 4.308815 2.558137 1.418053 3.580364 0.000000 4.068256 3.239937 4.191595 4.891128 2.572172 1.420069 3.191835 2.447094 0.000000 1.399638 1.250660 7.104620 7.454770 1.527656 2.505160 2.522224 3.643570 3.051065 0.000000 5.760431 5.558125 2.406430 2.444226 4.374841 2.839441 5.128663 2.447509 2.449124 5.122220 0.000000 5.250478 5.547776 3.709361 2.901850 3.858019 2.455269 4.759192 1.408101 2.827019 4.817238 1.418229 0.000000 5.252448 4.546627 2.783731 3.713181 3.866481 2.455121 4.473712 2.824955 1.407868 4.383364 1.419199 2.453436 0.000000 7.158668 6.947177 1.405286 1.255403 5.859864 4.324757 6.567213 3.790808 3.825067 6.571809 1.485901 2.491748 2.542814 0.000000 2.406117 3.301198 7.163349 6.907303 1.103248 2.156877 2.187357 2.606698 3.456628 2.133713 4.836811 4.012552 4.610791 6.285979 0.000000 4.489372 4.024474 7.029296 7.101983 2.189224 2.769396 1.103310 3.457589 3.483838 3.480678 5.000689 4.534390 4.555384 6.362945 2.551128 0.000000 4.086150 2.743921 6.880710 7.483340 2.198102 2.841499 1.102807 4.071738 2.958895 2.760822 5.128528 5.063907 4.219249 6.512950 3.104057 1.792486 0.000000 3.710945 3.206371 8.240796 8.462249 2.202053 3.512833 1.104532 4.476766 4.217226 2.795416 6.195218 5.742050 5.541744 7.646356 2.513826 1.792768 1.786700 0.000000 4.058433 4.979275 5.830710 4.972445 2.752439 2.178914 3.786381 1.096089 3.440625 3.904841 3.439967 2.171836 3.921029 4.662631 2.339766 3.586576 4.518280 4.495536 0.000000 4.062909 2.626002 4.833153 5.851498 2.774906 2.180498 3.111515 3.439955 1.095698 2.860195 3.441865 3.922658 2.172660 4.712081 3.823646 3.635728 2.557331 4.027428 4.345822 0.000000 6.023076 6.558827 4.050684 2.567339 4.743337 3.454359 5.648205 2.186769 3.921735 5.744514 2.168816 1.094896 3.437884 2.669256 4.707372 5.314900 6.047639 6.582148 2.520687 5.017359 0.000000 6.019968 5.011061 2.417119 4.014182 4.750128 3.450096 5.214894 3.918325 2.179938 5.088023 2.173241 3.439413 1.093452 2.759605 5.586637 5.342394 4.762517 6.266130 5.014388 2.513198 4.331517 0.000000 0.996403 2.399824 8.292711 8.537218 3.287563 4.100085 4.386224 4.922171 4.636226 1.969650 6.395420 6.017683 5.783117 7.745517 3.390086 5.325918 4.676906 4.386147 4.990310 4.471782 6.808289 6.433046 0.000000 8.745368 8.227859 0.994538 2.380255 7.520683 6.004904 8.107221 5.685825 5.181670 8.077007 3.258872 4.443181 3.774253 1.963654 8.078388 7.941996 7.852490 9.203927 6.606786 5.824181 4.590869 3.381064 9.215266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10O4</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="-3.475271"
                                 y3="-0.434761"
                                 z3="-1.649254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.281672"
                                 y3="1.515822"
                                 z3="-0.406614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.95236"
                                 y3="1.390777"
                                 z3="-0.039619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.309547"
                                 y3="-0.882151"
                                 z3="-0.348596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.285204"
                                 y3="-0.592755"
                                 z3="0.449732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.774199"
                                 y3="-0.393357"
                                 z3="0.259319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.721862"
                                 y3="-0.27171"
                                 z3="1.903955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.064036"
                                 y3="-1.513724"
                                 z3="0.029074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.192084"
                                 y3="0.898811"
                                 z3="0.34899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.049678"
                                 y3="0.293303"
                                 z3="-0.532213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.033151"
                                 y3="-0.060574"
                                 z3="-0.006139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.456902"
                                 y3="-1.353001"
                                 z3="-0.100701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.199525"
                                 y3="1.066167"
                                 z3="0.216677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.506945"
                                 y3="0.062523"
                                 z3="-0.149955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.533439"
                                 y3="-1.640177"
                                 z3="0.207981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.144796"
                                 y3="-0.887742"
                                 z3="2.614442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.547713"
                                 y3="0.79217"
                                 z3="2.136363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.796556"
                                 y3="-0.482499"
                                 z3="2.047449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.378167"
                                 y3="-2.51353"
                                 z3="-0.050021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.834272"
                                 y3="1.771825"
                                 z3="0.51022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.113974"
                                 y3="-2.210894"
                                 z3="-0.276979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.651969"
                                 y3="2.059469"
                                 z3="0.282127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.937147"
                                 y3="0.176112"
                                 z3="-2.286689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.941251"
                                 y3="1.40367"
                                 z3="-0.144665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6,11,13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,12,13,5,6,11,10,14,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;;s8s11;s9s11;s3s4s11;s5;s7;s7;s7;s8;s9;s12;s13;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6250380 0.3109147 0.2985795</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= 5460 NPrTT= 28290 LenC2= 4976 LenP2D= 17113.</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= 160 RedAO= T EigKep= 6.93D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 155 155 155 155 155 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">-686.822349308689</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.714986599991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.107362708698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.996048559823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281061959832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.018353917846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022305358024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.135282873091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116928955245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.144681478145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009398605054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145085821500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404343354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145333451410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247629910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145350333297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016881887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145352973619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002640322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145438337068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085363448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145438528414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145438504124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145438592534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145438596691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145438596962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145438597043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.145438597050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-687.145438597</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">6.839519268432e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.276370030754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.070653908789e+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=85137782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97582 IEndB=       97582 NGot=   402653184 MDV=   319601963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319601963 LenY=   319575922</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=  12880 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= 402652780 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=85047422.</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= 12880 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= 7.41D-15 1.33D-09 XBig12= 3.39D+02 1.04D+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= 7.41D-15 1.33D-09 XBig12= 1.01D+02 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 5.28D-01 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 3.88D-04 2.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 7.21D-08 3.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 5.91D-12 2.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.00D-15 2.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 352 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 121.91 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">174.161 0.123 116.739 -5.139 5.785 74.819</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">294.255 -12.441 271.463 -14.326 27.094 114.078</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">PT910.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-19T01:13:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.82265 -18.81222 -18.77855 -18.76669 -10.04857 -10.04005 -9.94221 -9.94086 -9.93532 -9.92456 -9.92393 -9.92310 -9.91929 -9.90367 -1.02839 -1.01709 -0.94825 -0.93608 -0.80302 -0.75267 -0.69529 -0.69183 -0.62554 -0.60812 -0.56912 -0.55131 -0.52571 -0.48694 -0.46178 -0.45092 -0.42406 -0.41712 -0.41051 -0.40396 -0.40093 -0.39199 -0.38888 -0.37415 -0.36140 -0.34764 -0.34052 -0.33118 -0.32862 -0.31597 -0.31149 -0.28725 -0.27779 -0.24891 -0.24330 -0.23680 -0.23607</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.09615 -0.06274 -0.05288 -0.00337 0.02913 0.03759 0.08560 0.08960 0.09322 0.10718 0.11110 0.13724 0.14422 0.14916 0.15081 0.16082 0.16330 0.16582 0.17295 0.20086 0.20664 0.20870 0.22387 0.23532 0.24814 0.25562 0.26219 0.27024 0.28417 0.28492 0.32299 0.32444 0.33208 0.33723 0.34350 0.35138 0.36029 0.37112 0.38003 0.39251 0.39937 0.40903 0.41505 0.41849 0.42918 0.43709 0.46251 0.46657 0.47833 0.49535 0.50722 0.51718 0.52122 0.57865 0.59135 0.60548 0.61350 0.63684 0.64253 0.65922 0.67161 0.67623 0.70532 0.72870 0.74777 0.77697 0.79413 0.79802 0.81653 0.82487 0.84234 0.86013 0.89210 0.92048 0.94019 0.94648 0.95896 0.99119 1.01118 1.03979 1.05614 1.08484 1.10848 1.11191 1.13817 1.16792 1.19859 1.25119 1.32682 1.37652 1.47110 1.57490 1.60288 1.69149 1.72066 22.25943 22.42251 22.47386 22.55274 22.56384 22.59489 22.64362 22.65792 22.72288 22.77114 41.44038 41.45787 41.52739 41.54115</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 H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.405402 -0.235882 -0.439983 -0.251023 -0.327315 0.512520 -0.689345 -0.433320 -0.365484 0.180395 0.252578 -0.349456 -0.333953 0.111975 0.251077 0.232013 0.243617 0.226258 0.241130 0.269086 0.272294 0.274590 0.378675 0.384957</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.026727 -0.235882 -0.055027 -0.251023 -0.076239 0.512520 0.012544 -0.192191 -0.096398 0.180395 0.252578 -0.077162 -0.059363 0.111975</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.77862929e-01 -7.45142364e-02 8.32137969e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.74161161e+02 1.22625126e-01 1.16739490e+02 -5.13883674e+00 5.78509210e+00 7.48189831e+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">-16.1968 -4.6937 -0.0003 0.0004 0.0006 2.7576 27.6749 35.7717 63.6408</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>
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</module>
