<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275139</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.42818"
                        y3="-1.3521"
                        z3="-1.68094"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.70495"
                        y3="-0.98687"
                        z3="0.28624"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.67546"
                        y3="2.3903"
                        z3="0.66242"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.26279"
                        y3="0.64113"
                        z3="-2.04166"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.71734"
                        y3="-0.55265"
                        z3="-0.79298"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.49201"
                        y3="-0.33447"
                        z3="0.39024"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.97657"
                        y3="0.76547"
                        z3="0.12253"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.46266"
                        y3="-0.01916"
                        z3="-0.9579"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.02798"
                        y3="0.43225"
                        z3="1.43707"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.74158"
                        y3="0.99024"
                        z3="1.27214"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.70562"
                        y3="-1.64454"
                        z3="-1.02913"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.36653"
                        y3="1.39427"
                        z3="0.04984"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.55113"
                        y3="0.04384"
                        z3="-0.12788"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.41584"
                        y3="0.67801"
                        z3="-0.84343"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.05162"
                        y3="0.56955"
                        z3="1.07279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.14345"
                        y3="-1.09681"
                        z3="-0.6962"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.12941"
                        y3="-0.05258"
                        z3="1.70717"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.21474"
                        y3="-1.71961"
                        z3="-0.05289"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.70703"
                        y3="-1.19812"
                        z3="1.14872"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.88094"
                        y3="-0.16904"
                        z3="-1.87063"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.61485"
                        y3="0.60629"
                        z3="2.33505"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.33513"
                        y3="1.62262"
                        z3="2.06858"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.50604"
                        y3="-1.19079"
                        z3="-1.62881"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.76137"
                        y3="-2.7281"
                        z3="-0.86049"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.61051"
                        y3="1.47361"
                        z3="1.50472"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.76324"
                        y3="-1.48579"
                        z3="-1.64381"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.52117"
                        y3="0.35764"
                        z3="2.63726"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.67027"
                        y3="-2.60715"
                        z3="-0.49008"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.54533"
                        y3="-1.68342"
                        z3="1.64896"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C15H10O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H10O4/c16-14(10-4-2-1-3-5-10)15(17)11-6-7-12-13(8-11)19-9-18-12/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,10,9,8,11,13,7,6,5,14,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:29OOO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s3s7;;s4s12s13;s13;s13;s15;s16;s17s18;s8;s9;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4975.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=000275139.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275139</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 4 5 5 6 7 7 7 8 9 9 10 11 11 12 13 13 13 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 11 6 11 12 14 6 8 9 8 10 12 20 10 21 22 23 24 14 14 15 16 17 25 18 26 19 27 19 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3903 1.4636 1.3812 1.4706 1.2094 1.2085 1.431 1.3733 1.3781 1.421 1.3991 1.4848 1.0927 1.4119 1.0868 1.0952 1.0983 1.098 1.5531 1.4843 1.403 1.4053 1.3968 1.0947 1.3962 1.0926 1.3992 1.0894 1.3993 1.0892 1.0902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">5 6 1 1 6 2 2 5 8 8 10 5 5 7 6 6 10 7 7 9 1 1 1 2 2 23 3 3 7 14 14 15 4 4 12 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">11 11 6 8 8 5 9 9 10 12 12 7 20 20 10 21 21 9 22 22 2 23 24 23 24 24 7 14 14 15 16 16 12 13 13 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">106.0639 106.1998 109.8153 127.8646 122.3201 109.9456 128.0042 122.0497 121.7645 120.4013 117.8271 115.8306 122.236 121.9207 115.9735 122.34 121.6852 122.0528 119.1696 118.7768 107.9731 108.0823 108.0522 107.6951 107.6956 117.0373 123.7128 119.9044 116.3594 121.6897 118.3083 119.9905 119.9192 124.1809 115.8836 119.803 120.2215 119.9685 119.942 119.539 120.5181 120.1263 119.8346 120.039 119.9568 119.9624 120.0797 120.1724 119.917 119.9101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">11 11 5 5 5 11 11 6 6 6 1 1 8 8 1 1 6 6 2 2 5 5 10 10 12 12 8 8 12 12 8 8 10 10 6 6 21 21 3 3 7 7 15 15 16 16 14 14 16 16 14 14 15 15 13 13 25 25 13 13 26 26 15 15 27 27 16 16 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">5 5 11 11 11 6 6 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">6 8 2 23 24 5 9 1 23 24 2 9 2 9 7 20 7 20 10 21 10 21 5 20 5 20 9 22 9 22 3 14 3 14 7 22 7 22 4 13 4 13 4 12 4 12 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-0.1958 179.8146 0.4125 -115.8233 116.6332 0.361 -179.401 -0.4776 116.0103 -116.9307 -0.1083 179.6704 179.8821 -0.3392 179.9342 -1.34 -0.0542 178.6716 179.7275 0.1388 -0.0085 -179.5972 0.7959 -177.9343 179.8072 1.077 -1.1917 178.4734 179.7726 -0.5623 -154.2726 27.4937 24.7769 -153.4569 0.7535 -178.9129 -179.6549 0.6788 114.4511 -66.9525 -67.2438 111.3526 -150.0565 31.4141 28.7134 -149.816 179.4422 0.406 0.6926 -178.3436 -179.9161 -0.2614 -1.1246 178.5301 0.1202 -179.7398 179.1589 -0.7012 0.741 -179.6392 -178.9103 0.7095 -0.5052 179.7364 179.3546 -0.4038 0.0721 179.8306 -179.5473 0.2112</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">161</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 47400 LenC2= 7864 LenP2D= 25998.</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= 210 RedAO= T EigKep= 4.51D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 17 out of a maximum of 161</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="81">0.00067 0.00260 0.00638 0.00672 0.01659 0.01736 0.01802 0.01953 0.02013 0.02018 0.02037 0.02049 0.02078 0.02091 0.02101 0.02111 0.02113 0.02117 0.02121 0.02189 0.02194 0.02279 0.03321 0.04312 0.07402 0.09931 0.11292 0.11750 0.15198 0.15745 0.15984 0.15997 0.16000 0.16001 0.16004 0.16090 0.19503 0.21678 0.22011 0.22046 0.22503 0.23526 0.23786 0.24626 0.24954 0.24971 0.25045 0.25589 0.26028 0.28693 0.32586 0.33607 0.33719 0.33889 0.34041 0.34222 0.34433 0.34511 0.34800 0.34877 0.34911 0.34954 0.35195 0.35732 0.37435 0.38237 0.41136 0.41479 0.41921 0.43674 0.44305 0.44952 0.45430 0.45831 0.46027 0.46750 0.48074 0.48293 0.50338 0.84424 1.00053</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.79426548D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00200650 0.00000559 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001162 0.00001074 0.00001074</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="151">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="151">2.67976 2.80327 2.65761 2.82511 2.40350 2.39991 2.67319 2.62723 2.64739 2.70958 2.69420 2.80946 2.06186 2.66970 2.06441 2.06823 2.08719 2.08138 2.92258 2.81901 2.68882 2.69092 2.66564 2.06595 2.65872 2.06976 2.67331 2.06962 2.67829 2.06985 2.07093 1.84380 1.84179 1.92265 2.22476 2.13572 1.93229 2.22278 2.12803 2.10256 2.13239 2.04792 2.03735 2.12038 2.12520 2.03492 2.11832 2.12995 2.12778 2.05395 2.10146 1.87489 1.90971 1.90754 1.89460 1.89785 1.97650 2.13961 2.05392 2.08844 2.14217 2.05629 2.08425 2.06133 2.13415 2.08645 2.09434 2.09546 2.09325 2.10097 2.06404 2.11818 2.09841 2.09113 2.09363 2.09322 2.09545 2.09451 2.09516 2.09392 2.09410 -0.08188 3.07117 0.12523 -1.92831 2.18148 0.07453 -3.08061 -0.12282 1.94053 -2.18535 0.00436 -3.12454 3.13518 0.00628 3.12504 -0.04045 -0.00381 3.11389 -3.13112 0.01224 -0.00446 3.13890 0.00004 -3.11759 -3.11332 0.05224 0.00150 3.14137 3.11620 -0.02712 3.11690 -0.07910 0.00270 3.08989 0.00069 -3.13914 3.14050 0.00068 2.22709 -0.86187 -0.86275 2.33148 3.07348 -0.12302 -0.03506 3.05162 -3.10494 0.05420 0.00310 -3.12094 3.11067 -0.03054 0.00099 -3.14022 -0.00479 -3.13947 3.11928 -0.01540 -0.00337 3.13827 3.13782 -0.00372 0.00240 -3.13860 3.13707 -0.00393 0.00169 -3.14050 -3.13995 0.00104</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="151">0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="151">0.00004 -0.00005 0.00003 -0.00002 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00016 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00022 -0.00008 0.00007 0.00000 -0.00006 0.00005 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00013 0.00008 -0.00006 -0.00007 0.00010 0.00007 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00417 -0.00317 0.00632 0.00643 0.00633 0.00370 0.00292 -0.00616 -0.00617 -0.00607 0.00029 0.00101 -0.00065 0.00007 -0.00091 -0.00093 0.00019 0.00018 0.00059 0.00070 -0.00026 -0.00015 -0.00026 -0.00025 -0.00022 -0.00021 0.00008 -0.00001 0.00005 -0.00005 0.00012 0.00012 0.00015 0.00016 0.00018 0.00027 0.00007 0.00017 -0.00019 -0.00025 -0.00019 -0.00025 0.00022 0.00029 0.00019 0.00026 -0.00006 0.00000 -0.00003 0.00003 0.00003 0.00003 0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="151">0.00003 -0.00005 0.00001 0.00007 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00006 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00008 -0.00008 0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00025 -0.00020 0.00036 0.00036 0.00035 0.00020 0.00017 -0.00035 -0.00030 -0.00036 0.00002 0.00006 -0.00001 0.00002 -0.00007 -0.00001 -0.00003 0.00003 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00032 -0.00034 -0.00034 -0.00036 -0.00001 -0.00003 0.00001 -0.00001 0.00035 0.00039 0.00037 0.00041 -0.00017 -0.00021 -0.00015 -0.00020 -0.00002 -0.00005 -0.00004 -0.00007 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00004 0.00006 0.00000 0.00001 0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="151">0.00007 -0.00011 0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00016 -0.00016 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00031 -0.00012 0.00008 0.00003 -0.00008 0.00008 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00022 0.00015 -0.00002 -0.00006 0.00010 0.00003 -0.00001 0.00006 -0.00004 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00441 -0.00338 0.00668 0.00680 0.00667 0.00390 0.00309 -0.00651 -0.00648 -0.00642 0.00031 0.00106 -0.00066 0.00009 -0.00099 -0.00094 0.00016 0.00021 0.00063 0.00072 -0.00026 -0.00017 -0.00024 -0.00029 -0.00022 -0.00027 0.00008 0.00000 0.00006 -0.00002 -0.00021 -0.00022 -0.00018 -0.00020 0.00017 0.00025 0.00008 0.00016 0.00016 0.00014 0.00018 0.00016 0.00006 0.00007 0.00004 0.00006 -0.00008 -0.00005 -0.00007 -0.00003 0.00005 0.00002 0.00004 0.00001 0.00005 0.00004 0.00002 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="151">2.67983 2.80316 2.65766 2.82515 2.40349 2.39992 2.67321 2.62722 2.64738 2.70958 2.69421 2.80947 2.06186 2.66971 2.06441 2.06823 2.08735 2.08122 2.92258 2.81900 2.68883 2.69092 2.66564 2.06594 2.65873 2.06976 2.67331 2.06962 2.67829 2.06985 2.07093 1.84351 1.84148 1.92253 2.22484 2.13574 1.93221 2.22286 2.12803 2.10256 2.13238 2.04791 2.03733 2.12038 2.12522 2.03490 2.11834 2.12994 2.12779 2.05395 2.10145 1.87467 1.90987 1.90753 1.89453 1.89796 1.97653 2.13960 2.05397 2.08839 2.14219 2.05628 2.08425 2.06130 2.13414 2.08649 2.09434 2.09545 2.09326 2.10097 2.06404 2.11817 2.09841 2.09113 2.09363 2.09322 2.09545 2.09451 2.09516 2.09392 2.09411 -0.08629 3.06780 0.13191 -1.92152 2.18815 0.07842 -3.07752 -0.12933 1.93404 -2.19177 0.00467 -3.12348 3.13452 0.00637 3.12406 -0.04139 -0.00365 3.11409 -3.13048 0.01296 -0.00472 3.13873 -0.00021 -3.11787 -3.11355 0.05197 0.00158 3.14138 3.11626 -0.02713 3.11669 -0.07932 0.00251 3.08969 0.00086 -3.13889 3.14059 0.00084 2.22725 -0.86172 -0.86257 2.33164 3.07354 -0.12295 -0.03502 3.05168 -3.10502 0.05415 0.00303 -3.12098 3.11072 -0.03052 0.00102 -3.14021 -0.00473 -3.13942 3.11930 -0.01540 -0.00336 3.13827 3.13786 -0.00369 0.00239 -3.13860 3.13707 -0.00392 0.00167 -3.14052 -3.13997 0.00103</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">0.000017 0.000003 0.011499 0.002007</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.653718e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 4 5 5 6 7 7 7 8 9 9 10 11 11 12 13 13 13 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 11 6 11 12 14 6 8 9 8 10 12 20 10 21 22 23 24 14 14 15 16 17 25 18 26 19 27 19 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4181 1.4834 1.4063 1.495 1.2719 1.27 1.4146 1.3903 1.4009 1.4338 1.4257 1.4867 1.0911 1.4127 1.0924 1.0945 1.1045 1.1014 1.5466 1.4918 1.4229 1.424 1.4106 1.0933 1.4069 1.0953 1.4147 1.0952 1.4173 1.0953 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">5 6 1 1 6 2 2 5 8 8 10 5 5 7 6 6 10 7 7 9 1 1 1 2 2 23 3 3 7 14 14 15 4 4 12 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">11 11 6 8 8 5 9 9 10 12 12 7 20 20 10 21 21 9 22 22 2 23 24 23 24 24 7 14 14 15 16 16 12 13 13 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">105.6419 105.5266 110.1597 127.4694 122.3676 110.712 127.3562 121.9272 120.4676 122.1767 117.337 116.7317 121.4886 121.7651 116.5925 121.3705 122.0369 121.9126 117.6825 120.4048 107.4233 109.4184 109.2941 108.5524 108.739 113.2453 122.5906 117.6807 119.6587 122.7374 117.8169 119.4189 118.1056 122.2775 119.5448 119.997 120.0608 119.9345 120.3767 118.2606 121.3627 120.2299 119.8129 119.956 119.9329 120.0604 120.0067 120.0439 119.9728 119.9833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">11 11 5 5 5 11 11 6 6 6 1 1 8 8 1 1 6 6 2 2 5 5 10 10 12 12 8 8 12 12 8 8 10 10 6 6 21 21 3 3 7 7 15 15 16 16 14 14 16 16 14 14 15 15 13 13 25 25 13 13 26 26 15 15 27 27 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 11 11 11 6 6 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">6 8 2 23 24 5 9 1 23 24 2 9 2 9 7 20 7 20 10 21 10 21 5 20 5 20 9 22 9 22 3 14 3 14 7 22 7 22 4 13 4 13 4 12 4 12 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-4.6913 175.9654 7.1751 -110.4843 124.9894 4.2702 -176.5062 -7.0372 111.1839 -125.2115 0.2497 -179.0232 179.6327 0.3598 179.0519 -2.3174 -0.2183 178.4125 -179.3999 0.7013 -0.2555 179.8456 0.0022 -178.6245 -178.3803 2.993 0.086 179.9874 178.5448 -1.5538 178.585 -4.532 0.1544 177.0374 0.0395 -179.8592 179.9377 0.0389 127.6028 -49.3814 -49.4317 133.584 176.0977 -7.0487 -2.0088 174.8447 -177.9001 3.1056 0.1773 -178.817 178.228 -1.7497 0.0565 -179.9213 -0.2742 -179.8781 178.7214 -0.8825 -0.1933 179.8098 179.7838 -0.2132 0.1373 -179.8283 179.7407 -0.2249 0.097 -179.9374 -179.906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="3.428184"
                                 y3="-1.352104"
                                 z3="-1.680938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.704945"
                                 y3="-0.986869"
                                 z3="0.286236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.675455"
                                 y3="2.390302"
                                 z3="0.662417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.26279"
                                 y3="0.641126"
                                 z3="-2.041656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.717344"
                                 y3="-0.552653"
                                 z3="-0.792978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.492011"
                                 y3="-0.334471"
                                 z3="0.390239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.976573"
                                 y3="0.765465"
                                 z3="0.122526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.462658"
                                 y3="-0.019164"
                                 z3="-0.957897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.027977"
                                 y3="0.43225"
                                 z3="1.437067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.741579"
                                 y3="0.990238"
                                 z3="1.272138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.705616"
                                 y3="-1.644538"
                                 z3="-1.029135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.366528"
                                 y3="1.394274"
                                 z3="0.049843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.551127"
                                 y3="0.043842"
                                 z3="-0.127879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.415837"
                                 y3="0.678007"
                                 z3="-0.843433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.051617"
                                 y3="0.569551"
                                 z3="1.072794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.143454"
                                 y3="-1.096813"
                                 z3="-0.696203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.129414"
                                 y3="-0.052576"
                                 z3="1.707171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.21474"
                                 y3="-1.719613"
                                 z3="-0.052886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.707026"
                                 y3="-1.198123"
                                 z3="1.148716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.880942"
                                 y3="-0.169044"
                                 z3="-1.870634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.614847"
                                 y3="0.606293"
                                 z3="2.335051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.335125"
                                 y3="1.622622"
                                 z3="2.068582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.506036"
                                 y3="-1.190791"
                                 z3="-1.628812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.761367"
                                 y3="-2.7281"
                                 z3="-0.860488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.610512"
                                 y3="1.473605"
                                 z3="1.504724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.763235"
                                 y3="-1.48579"
                                 z3="-1.643808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.521171"
                                 y3="0.357644"
                                 z3="2.637262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.670272"
                                 y3="-2.607148"
                                 z3="-0.490076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.545326"
                                 y3="-1.683423"
                                 z3="1.648957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O4/c16-14(10-4-2-1-3-5-10)15(17)11-6-7-12-13(8-11)19-9-18-12/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,10,9,8,11,13,7,6,5,14,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:29OOO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s3s7;;s4s12s13;s13;s13;s15;s16;s17s18;s8;s9;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8286452 0.1887124 0.1777553</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">1.13235 0.85930 0.95147 0.89835 1.02584 1.22884 1.17686 0.20429 0.38692 0.37995 1.13235 0.85929 0.95221 0.89720 1.13050 1.20145 1.09914 0.32700 0.35807 0.27950 1.13245 0.85919 0.97227 0.85859 1.30876 1.05222 1.04363 0.39887 0.23838 0.30817 1.13245 0.85919 0.97282 0.86149 1.25700 1.05038 1.09570 0.39635 0.35606 0.18753 1.17435 0.81387 0.77252 0.30425 0.93212 0.82697 0.82099 -0.02762 0.13557 0.04864 1.17438 0.81389 0.77842 0.30132 0.77084 0.85009 0.94984 0.04652 0.10150 0.04332 1.17430 0.81388 0.75246 0.42425 0.88626 0.84558 0.89963 -0.05089 0.05754 -0.20151 1.17427 0.81397 0.74521 0.57866 0.89957 0.82056 0.93323 0.10754 0.17612 0.21017 1.17429 0.81412 0.74614 0.53710 0.90873 0.83299 0.91218 0.10149 0.16377 0.14792 1.17436 0.81401 0.75098 0.56376 0.88463 0.81824 0.91555 0.10146 0.20614 0.15078 1.17458 0.81395 0.77987 0.61267 0.81467 0.96740 0.72967 0.07938 0.16733 0.08041 1.17453 0.81363 0.79043 0.40053 0.92165 0.82180 0.76420 0.09451 0.07718 0.17522 1.17432 0.81385 0.75658 0.41641 0.85522 0.87863 0.89545 0.03406 -0.03925 -0.12943 1.17453 0.81362 0.79177 0.40191 0.87968 0.74441 0.88147 0.10874 0.17581 0.04715 1.17437 0.81396 0.75546 0.56257 0.86114 0.89282 0.86737 0.10933 0.21040 0.10843 1.17438 0.81398 0.75481 0.55024 0.84926 0.86896 0.89994 0.12738 0.13441 0.19734 1.17438 0.81409 0.75519 0.51716 0.85967 0.86764 0.89582 0.10136 0.06678 0.18306 1.17438 0.81411 0.75550 0.51998 0.85662 0.88554 0.88156 0.11081 0.18471 0.04966 1.17441 0.81410 0.75955 0.52190 0.86282 0.86693 0.88082 0.18750 0.09121 0.06850 0.50494 0.19219 0.51257 0.22468 0.51101 0.22016 0.51588 0.23877 0.51603 0.23953 0.51090 0.20638 0.51371 0.22205 0.51799 0.24406 0.51822 0.24389 0.51804 0.24448</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2658 -3.5443 1.8774</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2059</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.1414 -109.5439 -108.4353</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1820 -8.8588 4.6685</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.8988 -8.5037 -7.3951 2.1820 -8.8588 4.6685</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.2704 -10.7512 28.7761 3.8829 -52.2756 -1.0153 -2.8493 12.7756 -10.5899 6.3827</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5726.8024 -930.4557 -890.0843 83.0288 -100.2119 64.6988 -119.8579 256.8867 -88.6843 -1047.8293 -1090.9041 -299.4883 38.9373 87.0784 49.6100</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="3.551658"
                                 y3="-1.827043"
                                 z3="-1.195825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.084319"
                                 y3="-0.549706"
                                 z3="0.139454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.761691"
                                 y3="2.033188"
                                 z3="0.949768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.124905"
                                 y3="0.198328"
                                 z3="-1.887235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.874806"
                                 y3="-0.77033"
                                 z3="-0.535415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.784213"
                                 y3="-0.025273"
                                 z3="0.251308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.074151"
                                 y3="0.650681"
                                 z3="0.186025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.519887"
                                 y3="-0.464906"
                                 z3="-0.596726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.371794"
                                 y3="1.066573"
                                 z3="1.026168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.997946"
                                 y3="1.392419"
                                 z3="0.979171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.988092"
                                 y3="-1.645489"
                                 z3="-0.872959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.353742"
                                 y3="1.061442"
                                 z3="0.23776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.685863"
                                 y3="-0.106424"
                                 z3="-0.061828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.390751"
                                 y3="0.338678"
                                 z3="-0.65335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.962604"
                                 y3="-0.028163"
                                 z3="1.331665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.658757"
                                 y3="-0.66671"
                                 z3="-0.937756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.190449"
                                 y3="-0.50674"
                                 z3="1.834796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.8840"
                                 y3="-1.138233"
                                 z3="-0.431876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.152473"
                                 y3="-1.060108"
                                 z3="0.957558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.835515"
                                 y3="-1.033502"
                                 z3="-1.228239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.081573"
                                 y3="1.634126"
                                 z3="1.632401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.608449"
                                 y3="2.235315"
                                 z3="1.558531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.532108"
                                 y3="-1.332888"
                                 z3="-1.781933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.381311"
                                 y3="-2.573384"
                                 z3="-0.428529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.231231"
                                 y3="0.41763"
                                 z3="2.011048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.425445"
                                 y3="-0.718827"
                                 z3="-2.006616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.401139"
                                 y3="-0.443184"
                                 z3="2.907653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.629924"
                                 y3="-1.565392"
                                 z3="-1.110739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.106147"
                                 y3="-1.428079"
                                 z3="1.352622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O4/c16-14(10-4-2-1-3-5-10)15(17)11-6-7-12-13(8-11)19-9-18-12/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,10,9,8,11,13,7,6,5,14,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:29OOO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s3s7;;s4s12s13;s13;s13;s15;s16;s17s18;s8;s9;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.400753 0.000000 6.173324 6.442343 0.000000 5.142996 6.574305 3.398121 0.000000 1.418066 2.320791 4.825929 4.331674 0.000000 2.322639 1.406349 5.038884 5.359366 1.414589 0.000000 3.766519 4.186233 2.421765 3.055958 2.404601 2.793852 0.000000 2.518418 3.640650 3.719907 3.016656 1.390270 2.457562 1.433846 0.000000 3.652755 2.516220 4.245690 5.427898 2.461656 1.400937 2.481526 2.899789 0.000000 4.184442 3.742014 2.833204 4.403900 2.782145 2.393822 1.425711 2.482266 1.412743 0.000000 1.483425 1.494985 7.065055 6.465071 2.312102 2.310498 4.659697 3.674035 3.684343 4.647606 0.000000 5.064647 5.672563 1.271876 2.419765 3.791663 4.278294 1.486701 2.556675 3.808048 2.487905 6.090678 0.000000 6.569105 7.785419 3.050197 2.421069 5.620151 6.478157 3.843481 4.254757 6.265371 5.026756 7.868687 2.625348 0.000000 5.423286 6.583639 2.416002 1.269979 4.408944 5.266034 2.622525 3.020060 5.102200 3.906246 6.683920 1.546561 1.491754 0.000000 7.215247 8.151464 3.039578 3.713457 6.173505 6.832768 4.250731 4.899200 6.435556 5.171979 8.407716 3.031506 1.422861 2.558433 0.000000 7.307739 8.809964 4.386934 2.840811 6.546760 7.564596 5.039725 5.193783 7.502661 6.317667 8.702311 3.910431 1.423971 2.497107 2.458179 0.000000 8.418318 9.428540 4.357854 4.873212 7.456890 8.144598 5.636850 6.206608 7.766384 6.529559 9.637132 4.441851 2.453816 3.839780 1.410595 2.827602 0.000000 8.498141 10.002009 5.381476 4.246795 7.768214 8.766033 6.251526 6.441297 8.668633 7.467023 9.894952 5.080376 2.456292 3.799093 2.834448 1.406936 2.453079 0.000000 8.999285 10.282107 5.370987 5.088989 8.170076 9.024080 6.503300 6.876805 8.785819 7.559355 10.321072 5.295932 2.834224 4.324601 2.449569 2.445029 1.414656 1.417288 0.000000 2.829875 4.489653 4.086486 2.407265 2.169787 3.449697 2.212140 1.091090 3.990662 3.479799 4.212440 2.819978 3.823623 2.677617 4.689299 4.518561 5.909312 5.775640 6.374512 0.000000 4.501040 2.829048 4.907387 6.446454 3.455014 2.179322 3.479045 3.992140 1.092438 2.196960 4.225456 4.684550 7.190140 6.070352 7.243900 8.474212 8.546966 9.608783 9.642713 5.082952 0.000000 5.278758 4.674590 2.455405 4.847046 3.875845 3.398976 2.163403 3.456034 2.181457 1.094459 5.691641 2.640570 5.152710 4.181489 5.105814 6.511272 6.420468 7.582509 7.545267 4.364480 2.546218 0.000000 2.123651 2.122644 7.642287 6.831656 2.988566 2.983129 5.261253 4.272707 4.278995 5.247979 1.104493 6.667473 8.485164 7.210673 9.140948 9.253562 10.406313 10.505039 11.033561 4.738586 4.750252 6.267844 0.000000 2.119764 2.122754 7.801069 7.220876 3.089498 3.083143 5.415155 4.402791 4.404951 5.399664 1.101421 6.822516 8.443912 7.375058 8.899290 9.252975 10.050485 10.365148 10.731814 4.865700 4.862087 6.427012 1.842083 0.000000 6.983151 7.612876 2.428145 4.058160 5.828150 6.283185 3.782932 4.652982 5.725820 4.461045 8.043170 2.661580 2.185894 2.794934 1.093251 3.450952 2.173490 3.927565 3.439070 4.690810 6.440088 4.272224 8.815920 8.535133 0.000000 7.110941 8.777831 4.838324 2.479498 6.469950 7.586726 5.189373 5.148648 7.654273 6.541059 8.539994 4.200231 2.168922 2.662635 3.440256 1.095268 3.922583 2.187028 3.447525 4.342887 8.667996 6.839395 8.981386 9.137215 4.342730 0.000000 9.055417 9.881710 4.817811 5.842619 8.056123 8.615730 6.211489 6.880384 8.138663 6.930856 10.192950 5.076775 3.445779 4.728053 2.173789 3.922788 1.095195 3.445098 2.178983 6.699001 8.825978 6.716370 11.020579 10.552923 2.500680 5.017768 0.000000 9.185703 10.834649 6.394932 4.899883 8.561166 9.636032 7.178942 7.252246 9.618968 8.443979 10.620980 6.046222 3.449101 4.669612 3.929759 2.173258 3.445143 1.095319 2.182000 6.488344 10.586544 8.600258 11.184610 11.078301 5.022852 2.525667 4.349338 0.000000 9.996347 11.290255 6.380115 6.160735 9.200807 10.049875 7.565638 7.929947 9.806184 8.589005 11.317360 6.366380 3.930113 5.420361 3.441230 3.437330 2.179738 2.182220 1.095889 7.416415 10.641665 8.542708 12.053359 11.681007 4.342251 4.355879 2.509023 2.512726 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9605379 0.1699613 0.1576488</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= 201 201 202 202 202 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 47400 LenC2= 7733 LenP2D= 25496.</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= 210 RedAO= T EigKep= 4.89D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29.</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">-877.051926771947</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.003158893244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048767878703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.267028656593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263869763349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.304284889982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037256233389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.329353567347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025068677365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.331985873173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002632305826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332491768011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000505894837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332505589821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013821810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332515194259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009604438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332377092557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000138101702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332377762494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000669937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332377518947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000243547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332378109601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000590654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332378132563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332378133084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332378133528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332378133577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.332378133552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-877.332378134</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.742643185050e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.634877038762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.590273178042e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   939524096 MDV=   693937579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937579 LenY=   693893038</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.98015994e-01 -1.39445093e+00 7.38628239e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002051681 -0.005509350 -0.013435456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013883463 -0.002289213 0.009177957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021256536 0.069660782 0.044621022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008844574 -0.005631584 -0.083983453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006832556 0.004377756 0.015890288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011886301 -0.002358176 -0.016121090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009780879 0.003913391 -0.007993885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006212732 -0.003449415 -0.006253046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003873835 0.006305407 0.008168087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005137403 0.006997982 0.015449943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005643597 -0.004238980 -0.003438392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016516656 -0.062030397 -0.039285787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003641082 0.004121240 -0.005732233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003195842 0.007252496 0.075250970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004404329 0.009618638 0.011043799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523218 -0.005547752 -0.009795367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003422391 0.004150600 0.008235959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002403115 -0.008050424 -0.006172454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009223854 -0.004764569 0.006118096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000811486 0.000054424 0.000845988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002446202 -0.000079891 0.002858291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001672372 0.000007495 -0.001281014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005147180 -0.005052424 -0.002109713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006069195 -0.003086462 -0.003200424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000134067 -0.000668649 -0.000652888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001460206 0.000047651 -0.001711558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001638181 0.001657603 0.003219909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001648848 -0.003603290 -0.001493226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002960514 -0.001804888 0.001779677</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083983453</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018192696</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351313763362</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351332260947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018497586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351332375800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351332330572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351332450827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351332455515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351332456012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351332456159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351332456156</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">-877.351332456</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.732261683816e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.585978693921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.566581049574e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   939524096 MDV=   693937579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937579 LenY=   693893038</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-18.833156 -18.825718 -18.771182 -18.768300 -10.033349 -10.001314 -9.999905 -9.994442 -9.987369 -9.936070 -9.933824 -9.932568 -9.931162 -9.927864 -9.926650 -9.923918 -9.921522 -9.921149 -9.920854 -1.048227 -0.971109 -0.964773 -0.953150 -0.807249 -0.792479 -0.721840 -0.708561 -0.705300 -0.690301 -0.647820 -0.622234 -0.589468 -0.582553 -0.562844 -0.547884 -0.510416 -0.485183 -0.480551 -0.476308 -0.472681 -0.443190 -0.427491 -0.418455 -0.415967 -0.404398 -0.395871 -0.392151 -0.387714 -0.378153 -0.372213 -0.368060 -0.352846 -0.347273 -0.338347 -0.329725 -0.329492 -0.326592 -0.321950 -0.312891 -0.288163 -0.252346 -0.244696 -0.241241 -0.239036 -0.204090 -0.196963 -0.125557 -0.094491 -0.052978 -0.050552 -0.025013 0.002999 0.011170 0.035842 0.059412 0.087039 0.090188 0.092932 0.100614 0.119752 0.121324 0.126652 0.134847 0.140882 0.150634 0.155338 0.165068 0.167137 0.172463 0.187432 0.198890 0.201231 0.214625 0.218493 0.228109 0.232032 0.236250 0.242778 0.245972 0.258258 0.267572 0.271241 0.273589 0.282287 0.284253 0.309610 0.311974 0.315510 0.320387 0.326921 0.329253 0.338321 0.351729 0.353259 0.356084 0.358263 0.365802 0.373172 0.376345 0.384834 0.388791 0.395841 0.399355 0.407407 0.408287 0.411949 0.420424 0.423619 0.438416 0.449785 0.464885 0.477673 0.479294 0.487073 0.497239 0.513391 0.522032 0.544882 0.564016 0.582783 0.585427 0.600902 0.608324 0.612194 0.619390 0.632738 0.652890 0.665602 0.695765 0.703447 0.730315 0.732527 0.747611 0.778086 0.794468 0.804712 0.817964 0.827847 0.837304 0.862234 0.872378 0.885285 0.899295 0.903803 0.930243 0.941722 0.958257 0.966394 0.968468 0.988452 1.024617 1.038820 1.044131 1.047517 1.064097 1.101331 1.123155 1.144876 1.164315 1.175765 1.193031 1.214299 1.271906 1.314258 1.339398 1.423810 1.475926 1.661818 1.713167 1.727028 1.747993 22.231934 22.372337 22.440596 22.493143 22.518152 22.539621 22.543509 22.574343 22.588093 22.659552 22.663923 22.671270 22.693244 22.754478 22.761720 41.509498 41.519931 41.535422 41.558625</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">29.116192 29.116307 29.116811 29.116854 15.959538 15.954113 15.954099 15.953801 15.953490 15.954035 15.954680 15.953541 15.953619 15.954803 15.956041 15.954279 15.955404 15.955532 15.954685 2.310326 2.548685 2.816497 2.705168 1.585517 1.513575 1.775340 1.700634 1.668376 1.620869 1.809974 1.779802 1.722583 1.610094 1.527121 1.711394 1.550000 1.394058 1.375075 1.392706 1.323654 1.531743 1.793443 1.345704 1.467010 1.346453 1.959916 1.621323 1.305137 1.266950 1.880612 1.511634 1.895937 1.482223 2.226981 1.925273 1.943921 1.525193 1.558121 1.415470 1.612710 2.139836 1.385815 1.220610 1.601589 1.999873 2.420338 1.977127 1.745186 1.535722 1.414843 1.752091 1.960977 2.162589 2.430487 2.152793 1.267533 1.706138 1.420975 1.868726 1.534289 1.158365 1.298896 1.323008 1.445886 1.484905 1.468298 1.699372 1.995357 2.511441 1.509893 1.299568 1.173533 1.363238 1.029325 1.482243 1.703703 1.706071 1.390408 1.503624 1.684363 1.515721 1.722540 1.415577 1.757763 1.705660 1.624471 1.524665 1.595802 1.717611 1.516735 1.443748 1.429731 2.008824 1.742697 2.008680 1.872701 1.894776 1.747500 1.822193 1.700562 1.625497 2.228028 1.808073 2.017582 1.935871 2.132044 1.868367 2.005461 1.940991 1.981463 1.934390 1.867346 2.021873 1.784602 1.653722 2.389204 2.602322 2.152850 2.473608 2.156126 2.275825 3.128879 2.612192 3.190575 2.010570 2.440342 2.103918 2.112774 2.422160 2.815685 2.546760 2.645241 2.490309 2.507742 2.607639 2.563743 2.751135 2.508272 2.460799 2.512820 2.469219 2.757496 2.822275 2.844323 2.822071 2.810648 2.920714 2.832986 2.886686 2.861004 2.979453 2.808799 2.976767 2.990850 2.571118 2.951341 2.688518 3.043640 3.010069 2.635657 2.720467 2.747017 2.743271 2.722617 2.777914 2.910390 2.905697 5.127617 5.274961 5.402612 5.425795 57.412277 57.406665 57.392607 57.415341 57.408909 57.405670 57.405495 57.402321 57.399544 57.396468 57.389379 57.393112 57.400527 57.381351 57.381635 105.844900 105.840800 105.842236 105.841504</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.732261683816D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3795.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-26T09:15:51.000+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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.244174 -0.236715 -0.172534 -0.168961 0.198351 0.169868 0.398497 -0.459316 -0.338724 -0.379906 -0.219942 -0.033696 0.344147 -0.019094 -0.355848 -0.370703 -0.235154 -0.232877 -0.227741 0.302874 0.262750 0.268829 0.245346 0.244443 0.282725 0.264242 0.237947 0.237889 0.237475</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="61">-10.00131 -9.99991 -9.99444 -9.98737 -9.93607 -9.93382 -9.93257 -9.93116 -9.92786 -9.92665 -9.92392 -9.92152 -9.92115 -9.92085 -1.04823 -0.97111 -0.96477 -0.95315 -0.80725 -0.79248 -0.72184 -0.70856 -0.70530 -0.69030 -0.64782 -0.62223 -0.58947 -0.58255 -0.56284 -0.54788 -0.51042 -0.48518 -0.48055 -0.47631 -0.47268 -0.44319 -0.42749 -0.41846 -0.41597 -0.40440 -0.39587 -0.39215 -0.38771 -0.37815 -0.37221 -0.36806 -0.35285 -0.34727 -0.33835 -0.32972 -0.32949 -0.32659 -0.32195 -0.31289 -0.28816 -0.25235 -0.24470 -0.24124 -0.23904 -0.20409 -0.19696</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.12556 -0.09449 -0.05298 -0.05055 -0.02501 0.00300 0.01117 0.03584 0.05941 0.08704 0.09019 0.09293 0.10061 0.11975 0.12132 0.12665 0.13485 0.14088 0.15063 0.15534 0.16507 0.16714 0.17246 0.18743 0.19889 0.20123 0.21463 0.21849 0.22811 0.23203 0.23625 0.24278 0.24597 0.25826 0.26757 0.27124 0.27359 0.28229 0.28425 0.30961 0.31197 0.31551 0.32039 0.32692 0.32925 0.33832 0.35173 0.35326 0.35608 0.35826 0.36580 0.37317 0.37635 0.38483 0.38879 0.39584 0.39936 0.40741 0.40829 0.41195 0.42042 0.42362 0.43842 0.44978 0.46489 0.47767 0.47929 0.48707 0.49724 0.51339 0.52203 0.54488 0.56402 0.58278 0.58543 0.60090 0.60832 0.61219 0.61939 0.63274 0.65289 0.66560 0.69577 0.70345 0.73031 0.73253 0.74761 0.77809 0.79447 0.80471 0.81796 0.82785 0.83730 0.86223 0.87238 0.88528 0.89929 0.90380 0.93024 0.94172 0.95826 0.96639 0.96847 0.98845 1.02462 1.03882 1.04413 1.04752 1.06410 1.10133 1.12315 1.14488 1.16432 1.17577 1.19303 1.21430 1.27191 1.31426 1.33940 1.42381 1.47593 1.66182 1.71317 1.72703 1.74799 22.23193 22.37234 22.44060 22.49314 22.51815 22.53962 22.54351 22.57434 22.58809 22.65955 22.66392 22.67127 22.69324 22.75448 22.76172 41.50950 41.51993 41.53542 41.55863</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="210">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="210">-18.83316 -18.82572 -18.77118 -18.76830 -10.03335 -10.00131 -9.99991 -9.99444 -9.98737 -9.93607 -9.93382 -9.93257 -9.93116 -9.92786 -9.92665 -9.92392 -9.92152 -9.92115 -9.92085 -1.04823 -0.97111 -0.96477 -0.95315 -0.80725 -0.79248 -0.72184 -0.70856 -0.70530 -0.69030 -0.64782 -0.62223 -0.58947 -0.58255 -0.56284 -0.54788 -0.51042 -0.48518 -0.48055 -0.47631 -0.47268 -0.44319 -0.42749 -0.41846 -0.41597 -0.40440 -0.39587 -0.39215 -0.38771 -0.37815 -0.37221 -0.36806 -0.35285 -0.34727 -0.33835 -0.32972 -0.32949 -0.32659 -0.32195 -0.31289 -0.28816 -0.25235 -0.24470 -0.24124 -0.23904 -0.20409 -0.19696 -0.12556 -0.09449 -0.05298 -0.05055 -0.02501 0.00300 0.01117 0.03584 0.05941 0.08704 0.09019 0.09293 0.10061 0.11975 0.12132 0.12665 0.13485 0.14088 0.15063 0.15534 0.16507 0.16714 0.17246 0.18743 0.19889 0.20123 0.21463 0.21849 0.22811 0.23203 0.23625 0.24278 0.24597 0.25826 0.26757 0.27124 0.27359 0.28229 0.28425 0.30961 0.31197 0.31551 0.32039 0.32692 0.32925 0.33832 0.35173 0.35326 0.35608 0.35826 0.36580 0.37317 0.37635 0.38483 0.38879 0.39584 0.39936 0.40741 0.40829 0.41195 0.42042 0.42362 0.43842 0.44978 0.46489 0.47767 0.47929 0.48707 0.49724 0.51339 0.52203 0.54488 0.56402 0.58278 0.58543 0.60090 0.60832 0.61219 0.61939 0.63274 0.65289 0.66560 0.69577 0.70345 0.73031 0.73253 0.74761 0.77809 0.79447 0.80471 0.81796 0.82785 0.83730 0.86223 0.87238 0.88528 0.89929 0.90380 0.93024 0.94172 0.95826 0.96639 0.96847 0.98845 1.02462 1.03882 1.04413 1.04752 1.06410 1.10133 1.12315 1.14488 1.16432 1.17577 1.19303 1.21430 1.27191 1.31426 1.33940 1.42381 1.47593 1.66182 1.71317 1.72703 1.74799 22.23193 22.37234 22.44060 22.49314 22.51815 22.53962 22.54351 22.57434 22.58809 22.65955 22.66392 22.67127 22.69324 22.75448 22.76172 41.50950 41.51993 41.53542 41.55863</array>
                        <matrix cols="210"
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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">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>
                           <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">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>
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                           <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>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</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">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">1.13241 0.85925 0.95452 0.90941 0.96910 1.17358 1.26335 0.18090 0.38165 0.43607 1.13242 0.85923 0.95601 0.90870 1.09937 1.11878 1.18515 0.32425 0.30378 0.36204 1.13256 0.85911 0.97683 0.87889 1.31054 1.02824 1.01779 0.41875 0.27645 0.31226 1.13256 0.85911 0.97669 0.88235 1.28313 1.01510 1.05833 0.42674 0.35911 0.22021 1.17437 0.81390 0.77090 0.31856 0.94636 0.78621 0.83461 -0.05964 0.08477 0.12841 1.17442 0.81390 0.77718 0.32728 0.76035 0.90606 0.88536 0.02613 0.03381 0.12441 1.17434 0.81392 0.75021 0.45890 0.89409 0.86679 0.84907 -0.11092 -0.11110 0.03711 1.17432 0.81397 0.74777 0.58870 0.91307 0.87078 0.84747 0.10819 0.16202 0.20273 1.17432 0.81413 0.74680 0.55003 0.93032 0.86040 0.84611 0.08535 0.12676 0.19260 1.17439 0.81403 0.75273 0.56994 0.90405 0.87659 0.82286 0.06495 0.19328 0.19251 1.17463 0.81398 0.77843 0.62359 0.75535 0.86357 0.87199 0.05597 0.12661 0.14049 1.17461 0.81362 0.78696 0.43596 0.92546 0.79149 0.75172 0.06898 0.11200 0.15468 1.17436 0.81388 0.75370 0.45484 0.87843 0.80906 0.91879 -0.06535 0.17758 -0.23755 1.17463 0.81360 0.78943 0.43465 0.89877 0.71057 0.85339 0.08528 0.17230 0.05905 1.17441 0.81395 0.75725 0.57471 0.90834 0.76835 0.92242 0.12173 0.18938 0.09349 1.17441 0.81400 0.75552 0.56285 0.88681 0.75895 0.95599 0.06125 0.18860 0.19636 1.17441 0.81412 0.75520 0.52780 0.88676 0.78154 0.93932 0.01931 0.19240 0.14556 1.17441 0.81414 0.75506 0.53413 0.90333 0.78529 0.91850 0.10474 0.22309 0.01497 1.17446 0.81412 0.76042 0.53564 0.90782 0.76524 0.91541 0.14949 0.20854 -0.00773 0.50649 0.20495 0.50992 0.23080 0.50883 0.20945 0.51349 0.24373 0.51381 0.24038 0.51286 0.22325 0.51019 0.21404 0.51505 0.25109 0.51514 0.24988 0.51519 0.25008</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.260247 -0.249747 -0.211417 -0.213311 0.201536 0.171124 0.377591 -0.429020 -0.326815 -0.365329 -0.204593 -0.015457 0.322263 0.008327 -0.324045 -0.354740 -0.236419 -0.227659 -0.223396 0.288565 0.259274 0.281719 0.242774 0.245806 0.263882 0.275765 0.233863 0.234979 0.234730</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.71241337e-01 -1.10706798e+00 5.57429826e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1978 -2.8139 1.4168</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3705</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.5957 -111.2724 -107.5404</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3233 -5.7665 1.5716</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.2071 -12.4696 -8.7375 3.3233 -5.7665 1.5716</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.2090 31.9577 5.2379 25.0899 -62.5475 -22.9040 -14.0696 12.3189 -7.7362 13.8021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6335.9098 -836.1122 -746.9080 -32.6549 -42.0482 -37.6047 -151.0716 175.5677 -133.2360 -1221.6931 -1194.1709 -265.5497 23.1884 112.0556 31.1921</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">-877.3513325</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.476E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.594E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.7669542,-9.2708067,-6.4961475,2.4707666,-4.2872479,1.1684815</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H10O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4712413 -1.107068 0.5574298</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="3.55165758"
                        y3="-1.82704256"
                        z3="-1.19582538">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010884 -0.000004900 0.000015098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005438 0.000008318 0.000015945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007542 -0.000004360 -0.000005220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002684 -0.000003582 0.000002514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001009 0.000013920 0.000007906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001012 -0.000008341 -0.000013353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003185 -0.000004285 -0.000009563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003683 -0.000005403 -0.000000013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001833 0.000005256 0.000001700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000779 0.000001522 -0.000003183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015223 -0.000014989 -0.000023942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017512 0.000013354 0.000004269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005280 0.000000455 0.000001491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011383 -0.000001870 -0.000009085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000313 0.000000292 0.000004664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005120 -0.000002975 0.000002378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000995 0.000006200 0.000000659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003141 -0.000001111 0.000005397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000798 0.000000286 0.000001501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000842 -0.000004067 0.000000856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000146 0.000002871 -0.000005951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001600 0.000002777 -0.000005157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004944 -0.000004712 0.000000302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003359 -0.000000788 -0.000000378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001593 0.000002544 -0.000001497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001700 -0.000003768 0.000001653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000642 0.000006393 0.000002020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000063 -0.000002216 0.000004023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000239 0.000003179 0.000004966</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.0843194"
                        y3="-0.54970553"
                        z3="0.13945398"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.76169102"
                        y3="2.03318762"
                        z3="0.94976819"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.1249049"
                        y3="0.19832768"
                        z3="-1.88723542"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.8748061"
                        y3="-0.77032955"
                        z3="-0.53541506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.7842128"
                        y3="-0.02527276"
                        z3="0.25130764"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.07415098"
                        y3="0.6506811"
                        z3="0.18602519"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.51988666"
                        y3="-0.46490563"
                        z3="-0.59672615"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3717943"
                        y3="1.06657317"
                        z3="1.02616803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.99794631"
                        y3="1.39241867"
                        z3="0.9791708"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.98809225"
                        y3="-1.64548856"
                        z3="-0.87295942"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.35374189"
                        y3="1.06144154"
                        z3="0.23776036"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.68586296"
                        y3="-0.1064243"
                        z3="-0.06182769"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.39075093"
                        y3="0.33867815"
                        z3="-0.6533498"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96260447"
                        y3="-0.02816299"
                        z3="1.33166527"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.65875707"
                        y3="-0.66671034"
                        z3="-0.9377564"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.19044899"
                        y3="-0.50674014"
                        z3="1.8347961"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.88400026"
                        y3="-1.13823308"
                        z3="-0.4318756"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.15247259"
                        y3="-1.06010843"
                        z3="0.957558"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.83551451"
                        y3="-1.03350221"
                        z3="-1.22823943"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.08157302"
                        y3="1.63412626"
                        z3="1.63240073"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.60844919"
                        y3="2.23531502"
                        z3="1.55853148"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.5321075"
                        y3="-1.33288801"
                        z3="-1.7819329"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.38131112"
                        y3="-2.57338395"
                        z3="-0.42852944"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2312313"
                        y3="0.41762957"
                        z3="2.01104763"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.42544509"
                        y3="-0.71882673"
                        z3="-2.00661619"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.40113881"
                        y3="-0.44318351"
                        z3="2.90765277"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.62992405"
                        y3="-1.56539232"
                        z3="-1.11073933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.10614737"
                        y3="-1.42807915"
                        z3="1.35262204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10O4/c16-14(10-4-2-1-3-5-10)15(17)11-6-7-12-13(8-11)19-9-18-12/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,10,9,8,11,13,7,6,5,14,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:29OOO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s3s7;;s4s12s13;s13;s13;s15;s16;s17s18;s8;s9;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275139</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H10O4)]</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="3.55166"
                        y3="-1.82704"
                        z3="-1.19583"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.08432"
                        y3="-0.54971"
                        z3="0.13945"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.76169"
                        y3="2.03319"
                        z3="0.94977"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.12491"
                        y3="0.19833"
                        z3="-1.88724"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.87481"
                        y3="-0.77033"
                        z3="-0.53542"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.78421"
                        y3="-0.02527"
                        z3="0.25131"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.07415"
                        y3="0.65068"
                        z3="0.18603"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.51989"
                        y3="-0.46491"
                        z3="-0.59673"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.37179"
                        y3="1.06657"
                        z3="1.02617"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.99795"
                        y3="1.39242"
                        z3="0.97917"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.98809"
                        y3="-1.64549"
                        z3="-0.87296"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.35374"
                        y3="1.06144"
                        z3="0.23776"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.68586"
                        y3="-0.10642"
                        z3="-0.06183"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.39075"
                        y3="0.33868"
                        z3="-0.65335"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9626"
                        y3="-0.02816"
                        z3="1.33167"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.65876"
                        y3="-0.66671"
                        z3="-0.93776"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.19045"
                        y3="-0.50674"
                        z3="1.8348"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.8840"
                        y3="-1.13823"
                        z3="-0.43188"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.15247"
                        y3="-1.06011"
                        z3="0.95756"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.83552"
                        y3="-1.0335"
                        z3="-1.22824"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.08157"
                        y3="1.63413"
                        z3="1.6324"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.60845"
                        y3="2.23531"
                        z3="1.55853"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.53211"
                        y3="-1.33289"
                        z3="-1.78193"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.38131"
                        y3="-2.57338"
                        z3="-0.42853"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.23123"
                        y3="0.41763"
                        z3="2.01105"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.42545"
                        y3="-0.71883"
                        z3="-2.00662"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.40114"
                        y3="-0.44318"
                        z3="2.90765"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.62992"
                        y3="-1.56539"
                        z3="-1.11074"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.10615"
                        y3="-1.42808"
                        z3="1.35262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C15H10O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H10O4/c16-14(10-4-2-1-3-5-10)15(17)11-6-7-12-13(8-11)19-9-18-12/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,10,9,8,11,13,7,6,5,14,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:29OOO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s3s7;;s4s12s13;s13;s13;s15;s16;s17s18;s8;s9;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32004.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=000275139-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">000275139</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000142 0.000033 0.056659 0.020880</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">-3.912667e-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">1268.8201707930</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="3.551658"
                                 y3="-1.827043"
                                 z3="-1.195825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.084319"
                                 y3="-0.549706"
                                 z3="0.139454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.761691"
                                 y3="2.033188"
                                 z3="0.949768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.124905"
                                 y3="0.198328"
                                 z3="-1.887235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.874806"
                                 y3="-0.77033"
                                 z3="-0.535415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.784213"
                                 y3="-0.025273"
                                 z3="0.251308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.074151"
                                 y3="0.650681"
                                 z3="0.186025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.519887"
                                 y3="-0.464906"
                                 z3="-0.596726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.371794"
                                 y3="1.066573"
                                 z3="1.026168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.997946"
                                 y3="1.392419"
                                 z3="0.979171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.988092"
                                 y3="-1.645489"
                                 z3="-0.872959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.353742"
                                 y3="1.061442"
                                 z3="0.23776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.685863"
                                 y3="-0.106424"
                                 z3="-0.061828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.390751"
                                 y3="0.338678"
                                 z3="-0.65335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.962604"
                                 y3="-0.028163"
                                 z3="1.331665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.658757"
                                 y3="-0.66671"
                                 z3="-0.937756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.190449"
                                 y3="-0.50674"
                                 z3="1.834796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.8840"
                                 y3="-1.138233"
                                 z3="-0.431876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.152473"
                                 y3="-1.060108"
                                 z3="0.957558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.835515"
                                 y3="-1.033502"
                                 z3="-1.228239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.081573"
                                 y3="1.634126"
                                 z3="1.632401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.608449"
                                 y3="2.235315"
                                 z3="1.558531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.532108"
                                 y3="-1.332888"
                                 z3="-1.781933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.381311"
                                 y3="-2.573384"
                                 z3="-0.428529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.231231"
                                 y3="0.41763"
                                 z3="2.011048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.425445"
                                 y3="-0.718827"
                                 z3="-2.006616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.401139"
                                 y3="-0.443184"
                                 z3="2.907653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.629924"
                                 y3="-1.565392"
                                 z3="-1.110739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.106147"
                                 y3="-1.428079"
                                 z3="1.352622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O4/c16-14(10-4-2-1-3-5-10)15(17)11-6-7-12-13(8-11)19-9-18-12/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,10,9,8,11,13,7,6,5,14,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:29OOO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s3s7;;s4s12s13;s13;s13;s15;s16;s17s18;s8;s9;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.400752 0.000000 6.173324 6.442343 0.000000 5.142997 6.574305 3.398120 0.000000 1.418066 2.320791 4.825929 4.331674 0.000000 2.322639 1.406349 5.038884 5.359366 1.414590 0.000000 3.766519 4.186233 2.421765 3.055958 2.404601 2.793852 0.000000 2.518418 3.640649 3.719908 3.016657 1.390269 2.457562 1.433846 0.000000 3.652755 2.516220 4.245690 5.427897 2.461656 1.400937 2.481526 2.899788 0.000000 4.184443 3.742014 2.833204 4.403900 2.782146 2.393822 1.425711 2.482267 1.412743 0.000000 1.483424 1.494985 7.065055 6.465071 2.312102 2.310498 4.659697 3.674034 3.684343 4.647606 0.000000 5.064648 5.672563 1.271876 2.419765 3.791663 4.278295 1.486701 2.556676 3.808048 2.487905 6.090678 0.000000 6.569106 7.785419 3.050197 2.421069 5.620151 6.478157 3.843481 4.254757 6.265370 5.026756 7.868687 2.625348 0.000000 5.423286 6.583638 2.416002 1.269978 4.408944 5.266034 2.622525 3.020061 5.102200 3.906247 6.683920 1.546562 1.491754 0.000000 7.215247 8.151463 3.039577 3.713456 6.173504 6.832768 4.250731 4.899200 6.435555 5.171978 8.407715 3.031506 1.422861 2.558433 0.000000 7.307740 8.809963 4.386934 2.840811 6.546760 7.564596 5.039724 5.193783 7.502661 6.317667 8.702310 3.910431 1.423971 2.497107 2.458179 0.000000 8.418318 9.428539 4.357854 4.873212 7.456890 8.144598 5.636850 6.206608 7.766383 6.529558 9.637131 4.441851 2.453816 3.839780 1.410596 2.827602 0.000000 8.498141 10.002008 5.381476 4.246794 7.768214 8.766033 6.251526 6.441297 8.668633 7.467023 9.894951 5.080376 2.456292 3.799093 2.834448 1.406936 2.453079 0.000000 8.999286 10.282107 5.370988 5.088989 8.170076 9.024081 6.503300 6.876805 8.785819 7.559355 10.321072 5.295933 2.834224 4.324602 2.449570 2.445029 1.414656 1.417289 0.000000 2.829875 4.489652 4.086486 2.407266 2.169786 3.449696 2.212140 1.091089 3.990661 3.479798 4.212440 2.819978 3.823623 2.677618 4.689299 4.518561 5.909313 5.775640 6.374513 0.000000 4.501040 2.829048 4.907387 6.446454 3.455014 2.179322 3.479045 3.992139 1.092438 2.196960 4.225456 4.684550 7.190140 6.070352 7.243899 8.474212 8.546965 9.608783 9.642713 5.082951 0.000000 5.278758 4.674590 2.455405 4.847045 3.875845 3.398976 2.163403 3.456034 2.181457 1.094459 5.691640 2.640570 5.152710 4.181489 5.105813 6.511272 6.420468 7.582509 7.545267 4.364479 2.546218 0.000000 2.123651 2.122644 7.642288 6.831657 2.988567 2.983130 5.261253 4.272707 4.278995 5.247980 1.104494 6.667474 8.485165 7.210673 9.140948 9.253563 10.406314 10.505039 11.033562 4.738586 4.750253 6.267844 0.000000 2.119764 2.122753 7.801069 7.220876 3.089498 3.083143 5.415155 4.402791 4.404950 5.399664 1.101421 6.822517 8.443912 7.375058 8.899289 9.252975 10.050485 10.365147 10.731815 4.865700 4.862087 6.427012 1.842084 0.000000 6.983151 7.612876 2.428146 4.058160 5.828150 6.283185 3.782932 4.652982 5.725819 4.461045 8.043170 2.661580 2.185895 2.794934 1.093252 3.450952 2.173490 3.927565 3.439070 4.690810 6.440088 4.272223 8.815920 8.535133 0.000000 7.110942 8.777830 4.838324 2.479498 6.469950 7.586726 5.189373 5.148648 7.654273 6.541059 8.539993 4.200231 2.168921 2.662635 3.440256 1.095268 3.922583 2.187028 3.447525 4.342887 8.667996 6.839394 8.981387 9.137215 4.342730 0.000000 9.055417 9.881710 4.817812 5.842619 8.056123 8.615730 6.211489 6.880385 8.138663 6.930856 10.192950 5.076776 3.445780 4.728053 2.173790 3.922788 1.095195 3.445098 2.178983 6.699002 8.825978 6.716371 11.020580 10.552923 2.500680 5.017768 0.000000 9.185704 10.834648 6.394932 4.899883 8.561165 9.636032 7.178941 7.252246 9.618968 8.443978 10.620980 6.046222 3.449101 4.669612 3.929759 2.173258 3.445143 1.095318 2.182000 6.488345 10.586544 8.600257 11.184611 11.078301 5.022852 2.525667 4.349338 0.000000 9.996347 11.290254 6.380115 6.160734 9.200806 10.049875 7.565638 7.929947 9.806183 8.589004 11.317359 6.366380 3.930112 5.420361 3.441230 3.437329 2.179738 2.182221 1.095889 7.416415 10.641664 8.542707 12.053360 11.681007 4.342251 4.355879 2.509022 2.512726 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10O4</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="-3.53045"
                                 y3="-1.882657"
                                 z3="-0.376896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.950007"
                                 y3="0.042098"
                                 z3="-0.58615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.968608"
                                 y3="2.178585"
                                 z3="0.795591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.109271"
                                 y3="-1.09468"
                                 z3="1.697351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.796321"
                                 y3="-0.694222"
                                 z3="-0.132782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.639162"
                                 y3="0.434559"
                                 z3="-0.261378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.93267"
                                 y3="0.74344"
                                 z3="0.35919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.445592"
                                 y3="-0.583085"
                                 z3="0.177099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.160307"
                                 y3="1.740012"
                                 z3="-0.090746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.789447"
                                 y3="1.874822"
                                 z3="0.222961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.938309"
                                 y3="-1.452613"
                                 z3="-0.560038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.500058"
                                 y3="1.004129"
                                 z3="0.658543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.791334"
                                 y3="-0.195067"
                                 z3="0.2064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.463077"
                                 y3="-0.184572"
                                 z3="0.885335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.166528"
                                 y3="0.774307"
                                 z3="-0.765236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.693387"
                                 y3="-1.249075"
                                 z3="0.527431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.421064"
                                 y3="0.683861"
                                 z3="-1.40378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.945605"
                                 y3="-1.332294"
                                 z3="-0.108568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.312264"
                                 y3="-0.365258"
                                 z3="-1.077645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.81419"
                                 y3="-1.464676"
                                 z3="0.297948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.818846"
                                 y3="2.605435"
                                 z3="-0.194627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.350172"
                                 y3="2.866137"
                                 z3="0.371863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.541332"
                                 y3="-1.793788"
                                 z3="0.300119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.310123"
                                 y3="-1.826323"
                                 z3="-1.527107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.490174"
                                 y3="1.598878"
                                 z3="-1.005705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.384705"
                                 y3="-1.985553"
                                 z3="1.277049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.707599"
                                 y3="1.432779"
                                 z3="-2.14975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.63673"
                                 y3="-2.143452"
                                 z3="0.144597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.287015"
                                 y3="-0.429876"
                                 z3="-1.574292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H10O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10O4/c16-14(10-4-2-1-3-5-10)15(17)11-6-7-12-13(8-11)19-9-18-12/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,10,9,8,11,13,7,6,5,14,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:29OOO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s1s2;s3s7;;s4s12s13;s13;s13;s15;s16;s17s18;s8;s9;s10;s11;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9605379 0.1699613 0.1576488</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= 9045 NPrTT= 47400 LenC2= 7733 LenP2D= 25496.</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= 210 RedAO= T EigKep= 4.89D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 202 202 203 203 203 MxSgAt= 29 MxSgA2= 29.</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">-877.078775214031</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.154881275538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076106061508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.252678071804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097796796266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.130540763309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.122137308495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.190767378983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.060226615674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.251180000050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060412621067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.339657638056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088477638006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.350519902568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010862264512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351266937989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000747035421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351396860177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129922188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351399317040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002456863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351328550474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070766566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351327930255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000620218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351328968484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001038228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351329042198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351329073271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351329079357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351329079573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351329079593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.351329079637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-877.351329080</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.732261349728e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.585978550376e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.566580915531e+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=250283722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153772 IEndB=      153772 NGot=   402653184 MDV=   157066323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066323 LenY=   157021782</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=  22155 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652680 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=250138769.</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= 22155 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 9.13D+02 1.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 3.59D+02 2.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.44D+00 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.40D-03 3.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 3.12D-07 4.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 3.25D-11 4.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 4.19D-15 4.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 440 with 90 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 185.52 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">290.499 4.607 161.180 -5.933 -12.474 104.875</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">549.005 36.520 376.348 -8.368 -46.335 209.122</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">PT1719.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-26T09:23:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.83316 -18.82571 -18.77118 -18.76830 -10.03335 -10.00132 -9.99991 -9.99445 -9.98737 -9.93607 -9.93383 -9.93257 -9.93117 -9.92787 -9.92665 -9.92392 -9.92152 -9.92115 -9.92086 -1.04823 -0.97111 -0.96477 -0.95315 -0.80726 -0.79247 -0.72184 -0.70856 -0.70530 -0.69031 -0.64782 -0.62224 -0.58947 -0.58255 -0.56285 -0.54788 -0.51041 -0.48518 -0.48055 -0.47631 -0.47268 -0.44319 -0.42749 -0.41845 -0.41597 -0.40440 -0.39587 -0.39215 -0.38772 -0.37816 -0.37221 -0.36806 -0.35285 -0.34728 -0.33835 -0.32973 -0.32949 -0.32659 -0.32195 -0.31289 -0.28816 -0.25235 -0.24470 -0.24124 -0.23904 -0.20409 -0.19696</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.12556 -0.09450 -0.05298 -0.05056 -0.02501 0.00300 0.01117 0.03586 0.05941 0.08705 0.09019 0.09294 0.10061 0.11975 0.12132 0.12664 0.13485 0.14088 0.15064 0.15534 0.16507 0.16713 0.17246 0.18743 0.19888 0.20121 0.21464 0.21858 0.22812 0.23205 0.23624 0.24276 0.24596 0.25825 0.26755 0.27124 0.27357 0.28230 0.28424 0.30962 0.31194 0.31550 0.32037 0.32688 0.32924 0.33833 0.35172 0.35324 0.35609 0.35824 0.36581 0.37316 0.37635 0.38483 0.38878 0.39584 0.39933 0.40740 0.40826 0.41194 0.42044 0.42360 0.43838 0.44978 0.46487 0.47763 0.47928 0.48709 0.49723 0.51337 0.52205 0.54489 0.56402 0.58279 0.58540 0.60090 0.60833 0.61219 0.61938 0.63271 0.65287 0.66562 0.69577 0.70345 0.73032 0.73254 0.74765 0.77807 0.79447 0.80470 0.81797 0.82785 0.83730 0.86225 0.87240 0.88529 0.89930 0.90381 0.93024 0.94172 0.95825 0.96638 0.96848 0.98844 1.02458 1.03872 1.04413 1.04751 1.06411 1.10138 1.12316 1.14492 1.16433 1.17576 1.19302 1.21429 1.27188 1.31424 1.33939 1.42381 1.47591 1.66183 1.71316 1.72702 1.74797 22.23193 22.37234 22.44060 22.49314 22.51815 22.53962 22.54351 22.57434 22.58809 22.65955 22.66392 22.67127 22.69324 22.75447 22.76172 41.50950 41.51993 41.53542 41.55863</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.260322 -0.249787 -0.211414 -0.213297 0.201559 0.171113 0.377580 -0.429096 -0.326848 -0.365264 -0.204384 -0.015498 0.322136 0.008269 -0.323856 -0.354722 -0.236437 -0.227621 -0.223360 0.288608 0.259293 0.281691 0.242744 0.245733 0.263846 0.275778 0.233876 0.234963 0.234716</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.260322 -0.249787 -0.211414 -0.213297 0.201559 0.171113 0.377580 -0.140488 -0.067554 -0.083573 0.284093 -0.015498 0.322136 0.008269 -0.060010 -0.078945 -0.002561 0.007342 0.011356</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.43769173e-01 -4.27641697e-01 -1.17419784e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.90499340e+02 4.60722171e+00 1.61179907e+02 -5.93292383e+00 -1.24743560e+01 1.04875030e+02</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">-10.3118 -0.0009 -0.0008 0.0002 1.2917 6.2955 21.7479 30.2671 37.4824</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">21.6812 30.2256 37.4278 52.1491 109.0684 118.3626 145.4912 157.2582 215.0425 236.4668 270.8864 296.3641 339.1656 369.4422 398.7257 413.7410 418.0058 432.4850 464.4471 564.5495 569.3017 611.9578 646.9441 664.9143 680.7634 691.0334 706.8237 720.6411 749.9358 781.0808 789.0314 819.4247 838.2329 843.9284 859.0141 883.9028 900.1951 951.1199 971.8704 975.0601 988.8369 993.3884 1009.6308 1015.3889 1033.7113 1065.3767 1066.5504 1087.7131 1122.7821 1139.9026 1174.5033 1187.7954 1200.3642 1245.2312 1268.4466 1305.7397 1321.4702 1362.4635 1382.8123 1388.8916 1434.8020 1449.5873 1472.3001 1477.5242 1485.6465 1533.6206 1543.0282 1586.7168 1596.7380 1608.4006 1621.8473 3017.8700 3108.5528 3130.7569 3142.7383 3154.5039 3160.2168 3165.6921 3179.4051 3185.7980 3198.7841</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">6.8948 5.0625 4.3104 2.4608 9.2076 8.7033 5.4203 7.7692 6.0948 6.8619 7.4812 8.5096 10.7727 7.8955 2.8441 3.1501 5.2371 6.3918 4.3950 7.1479 5.4260 6.4402 7.2040 6.8241 8.6596 2.0848 5.4005 3.5274 2.9276 6.4826 3.9660 2.5787 4.7922 2.0844 1.2483 1.7236 4.0140 1.4459 1.4257 5.0205 4.6820 1.4949 1.3657 3.2082 2.1726 1.4696 3.8731 1.5979 1.0447 1.3026 1.0743 1.3602 1.7525 4.2032 1.3857 5.3946 1.3641 1.4032 4.2319 8.6322 2.3137 4.5162 2.1022 2.2180 1.4222 10.4037 10.5705 6.2980 7.9460 6.0178 8.3415 1.0562 1.1160 1.0856 1.0889 1.0938 1.0894 1.0983 1.0973 1.0964 1.0934</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0019 0.0027 0.0036 0.0039 0.0645 0.0718 0.0676 0.1132 0.1661 0.2261 0.3234 0.4404 0.7301 0.6349 0.2664 0.3177 0.5391 0.7044 0.5586 1.3422 1.0361 1.4210 1.7765 1.7776 2.3645 0.5866 1.5897 1.0793 0.9701 2.3302 1.4548 1.0202 1.9839 0.8747 0.5427 0.7934 1.9164 0.7707 0.7934 2.8123 2.6973 0.8692 0.8202 1.9488 1.3678 0.9828 2.5958 1.1138 0.7759 0.9972 0.8731 1.1307 1.4878 3.8400 1.3136 5.4191 1.4035 1.5347 4.7677 9.8109 2.8063 5.5913 2.6849 2.8528 1.8494 14.4170 14.8283 9.3423 11.9362 9.1722 12.9275 5.6678 6.3539 6.2692 6.3367 6.4127 6.4102 6.4849 6.5353 6.5562 6.5919</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">3.0054 0.4642 0.9937 11.2607 4.6355 2.4369 0.1110 1.6423 0.1096 1.2120 24.9636 2.3501 0.7985 2.5458 0.0451 3.8378 17.1932 4.4727 7.6987 16.4818 4.1325 0.2403 92.8856 11.0725 3.5607 37.0721 20.2628 29.9538 32.0468 16.2635 47.6586 47.9329 41.5288 17.7464 1.6112 20.7970 59.9390 1.9054 10.2389 135.9139 1.0470 1.0649 0.4128 17.9304 4.7934 6.3136 51.6626 9.8102 1.5855 8.6458 11.5935 141.9057 35.6075 499.9973 25.1684 104.4080 5.0541 12.2857 8.3129 6.8497 21.8018 52.7554 154.3815 0.1769 70.9498 179.7579 282.7886 11.4088 9.7088 20.6115 33.8978 120.2157 26.2110 0.3159 8.7384 12.3079 0.2680 29.6671 9.7261 4.6109 4.7469</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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