<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274459</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Mar-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="1.1013"
                        y3="1.02268"
                        z3="0.61216"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.43611"
                        y3="-1.12993"
                        z3="-0.12017"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.53804"
                        y3="0.06784"
                        z3="-1.02254"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.88876"
                        y3="-0.72913"
                        z3="0.63617"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.41359"
                        y3="-0.16685"
                        z3="0.19406"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51837"
                        y3="-1.12201"
                        z3="-0.82677"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4948"
                        y3="-0.70471"
                        z3="1.32164"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.42765"
                        y3="1.28732"
                        z3="-0.66184"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.36401"
                        y3="0.74044"
                        z3="0.45186"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.47787"
                        y3="0.97773"
                        z3="0.17293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.70437"
                        y3="-0.4630"
                        z3="-0.30486"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.02838"
                        y3="0.12941"
                        z3="-1.98684"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.61552"
                        y3="-1.37852"
                        z3="1.13512"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.03591"
                        y3="-2.10438"
                        z3="-0.91429"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.36958"
                        y3="-1.10597"
                        z3="-1.51615"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.45825"
                        y3="-0.05282"
                        z3="2.20758"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.1689"
                        y3="-1.70767"
                        z3="1.64077"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.99402"
                        y3="1.63768"
                        z3="-1.53559"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.81774"
                        y3="2.13353"
                        z3="-0.30353"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.27641"
                        y3="1.32148"
                        z3="1.38086"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.41962"
                        y3="0.78005"
                        z3="0.14716"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.06921"
                        y3="1.26099"
                        z3="1.05856"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.58692"
                        y3="1.73276"
                        z3="-0.62186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.95694"
                        y3="-0.54364"
                        z3="-1.37414"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.42175"
                        y3="-1.03568"
                        z3="0.30501"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C9H14O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H14O2/c1-2-8-5-7(1)6-9(8)10-3-4-11-9/h7-8H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,10,11,6,7,4,3,5,1,2/E:(3,4)(10,11)/rA:25OOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s4s5;s3;s4s8;s1;s2s10;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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-7001.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=000274459.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274459</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">5 10 5 11 5 6 8 12 6 7 9 13 7 14 15 16 17 9 18 19 20 21 11 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4362 1.4456 1.4394 1.4448 1.5623 1.5541 1.552 1.0924 1.5594 1.5536 1.5555 1.0949 1.5446 1.0979 1.0955 1.1005 1.1018 1.5544 1.0986 1.1029 1.0992 1.0994 1.5347 1.1019 1.1017 1.1017 1.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 5 5 5 5 6 6 8 6 6 6 7 7 9 1 1 1 2 2 3 3 3 3 4 4 14 4 4 4 5 5 16 3 3 3 9 9 18 4 4 4 8 8 20 1 1 1 11 11 22 2 2 2 10 10 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">10 11 6 8 12 8 12 12 7 9 13 9 13 13 2 3 7 3 7 7 4 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">109.984 110.0379 99.8534 106.6309 114.3097 102.1657 116.6574 115.3587 101.8154 101.5041 115.8324 108.1543 113.8175 114.3019 106.1148 113.2 110.946 111.2983 110.1302 105.2215 94.3082 113.4417 113.5576 113.8647 113.7106 107.7206 102.1845 113.2214 112.2646 111.215 110.7602 107.2301 103.613 111.1769 111.1855 111.8065 111.7336 107.3846 103.4882 112.0179 111.115 111.8109 111.5398 106.9595 105.3261 105.0001 106.9866 114.3514 113.8393 110.5201 105.307 106.9501 105.1171 113.874 114.3064 110.4786</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">10 10 10 5 5 5 11 11 11 5 5 5 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 6 6 6 12 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 7 7 7 13 13 13 1 1 1 2 2 2 3 3 3 3 3 3 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">5 5 5 10 10 10 5 5 5 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">2 3 7 11 22 23 1 3 7 10 24 25 1 2 7 1 2 7 1 2 7 4 14 15 4 14 15 4 14 15 9 18 19 9 18 19 9 18 19 3 14 15 3 14 15 3 14 15 5 16 17 5 16 17 5 16 17 8 20 21 8 20 21 8 20 21 4 16 17 4 16 17 4 16 17 4 20 21 4 20 21 4 20 21 2 24 25 2 24 25 2 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">18.0485 -104.307 137.6636 -11.6122 -132.68 109.8484 -17.5496 106.006 -137.6967 10.3502 -111.1222 131.4139 -156.7596 83.8203 -35.4473 -50.7908 -170.2109 70.5215 77.9208 -41.4993 -160.7669 55.188 -63.1642 173.402 -54.3608 -172.7129 63.8533 178.8797 60.5275 -62.9063 -70.4763 169.2781 49.6873 33.8294 -86.4162 153.993 161.4245 41.1789 -78.4119 -56.5616 61.4447 -174.6505 54.9953 173.0015 -63.0936 179.4072 -62.5865 61.3183 35.3864 155.0882 -83.3148 -71.0543 48.6475 170.2445 160.7636 -79.5347 42.0624 -35.7723 -156.3788 84.0534 70.8847 -49.7219 -169.2896 -161.2096 78.1839 -41.3839 122.8847 1.786 -117.3544 -119.9315 118.9699 -0.1706 0.112 -120.9867 119.8729 1.2877 122.0346 -118.247 121.1044 -118.1486 1.5698 -118.5024 2.2445 121.963 0.7421 117.5938 -114.1115 115.4889 -127.6594 0.6353 -116.1477 0.704 128.9987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4465 NPrTT= 22428 LenC2= 4360 LenP2D= 15706.</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= 138 RedAO= T EigKep= 1.41D-03 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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 7 out of a maximum of 150</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="69">0.00298 0.00593 0.00637 0.00942 0.01536 0.02052 0.02624 0.02802 0.03270 0.03989 0.04212 0.04425 0.04472 0.04679 0.04826 0.04861 0.05188 0.05418 0.05455 0.05537 0.05767 0.06025 0.06313 0.06709 0.06749 0.06781 0.07162 0.07275 0.07368 0.07687 0.08852 0.09338 0.09943 0.10284 0.11028 0.11114 0.11186 0.11837 0.12644 0.13365 0.18343 0.21121 0.22158 0.23501 0.24611 0.25041 0.25438 0.26414 0.27342 0.27835 0.28417 0.32755 0.33391 0.33459 0.33472 0.33494 0.33500 0.33607 0.33707 0.33756 0.33806 0.33961 0.34003 0.34273 0.34392 0.35026 0.35758 0.38553 0.41882</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.37360087D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00061958 0.00000035</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00002936 0.00002936</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">2.77708 2.79313 2.79619 2.79204 2.94896 2.94316 2.94432 2.08337 2.94929 2.94389 2.94643 2.08226 2.92753 2.08614 2.08725 2.08329 2.08512 2.97706 2.08798 2.08413 2.08734 2.08881 2.95690 2.08212 2.09238 2.09232 2.08227 1.85597 1.85109 1.74795 1.88608 1.98215 1.78216 2.03732 2.00089 1.76722 1.77441 2.02684 1.89244 1.98493 1.99334 1.81615 2.00293 1.95474 1.95146 1.92384 1.81756 1.64556 1.96933 1.96936 1.97817 1.97884 1.91205 1.80075 1.97852 1.95461 1.93013 1.89969 1.89757 1.80385 1.92240 1.94279 1.94405 1.96157 1.88893 1.79732 1.95122 1.93489 1.95909 1.94207 1.87989 1.83039 1.86351 1.92741 1.98128 1.94534 1.91248 1.83149 1.92991 1.86398 1.94473 1.97920 1.91141 0.63085 -1.50713 2.70867 -0.38552 -2.49298 1.71221 -0.63066 1.54084 -2.72943 0.38433 -1.71464 2.49018 -2.78308 1.43698 -0.64000 -0.92581 -2.98894 1.21727 1.31472 -0.74840 -2.82539 0.98247 -1.06929 3.03499 -0.95724 -3.00900 1.09528 3.12962 1.07785 -1.10105 -1.24137 2.96320 0.86792 0.59200 -1.48662 2.70129 2.81199 0.73337 -1.36190 -0.97712 1.06736 -3.02183 0.97291 3.01739 -1.07180 -3.13580 -1.09132 1.10268 0.60072 2.68879 -1.43941 -1.25765 0.83042 2.98540 2.78775 -1.40736 0.74762 -0.63138 -2.73809 1.44723 1.22201 -0.88470 -2.98257 -2.82816 1.34831 -0.74955 2.19843 0.07731 -2.00617 -2.07163 2.09045 0.00697 0.02409 -2.09703 2.10268 0.02479 2.12611 -2.04881 2.08840 -2.09347 0.01480 -2.07170 0.02962 2.13788 -0.00131 2.08779 -2.02921 2.02641 -2.16767 -0.00149 -2.08708 0.00202 2.16820</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">-0.00005 0.00004 -0.00013 0.00002 0.00011 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00005 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00005 0.00002 0.00002 0.00003 0.00004 -0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00005 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">-0.00034 0.00004 -0.00043 0.00001 0.00027 0.00001 0.00005 0.00004 -0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00009 0.00008 0.00006 0.00003 -0.00005 0.00002 0.00004 0.00006 0.00006 0.00002 0.00002 0.00003 0.00004 0.00003 -0.00037 -0.00042 0.00002 0.00006 -0.00021 0.00000 -0.00009 0.00022 -0.00011 0.00002 0.00001 0.00003 0.00008 -0.00004 0.00026 0.00001 -0.00012 0.00004 0.00004 -0.00025 0.00001 -0.00004 0.00006 0.00006 0.00011 -0.00017 0.00023 0.00002 -0.00013 0.00001 0.00006 -0.00017 0.00003 0.00011 -0.00016 0.00016 -0.00001 -0.00012 -0.00002 0.00003 -0.00009 0.00004 0.00017 -0.00012 -0.00007 0.00007 0.00019 0.00001 0.00006 -0.00024 -0.00001 0.00021 0.00002 0.00005 -0.00004 -0.00022 -0.00004 -0.00028 0.00012 0.00022 0.00021 0.00035 -0.00002 0.00018 -0.00007 -0.00002 -0.00019 -0.00006 0.00023 -0.00014 -0.00007 0.00026 -0.00012 -0.00005 0.00043 0.00006 0.00013 0.00014 0.00007 0.00029 0.00007 0.00000 0.00022 -0.00015 -0.00022 0.00000 -0.00014 -0.00039 -0.00021 -0.00009 -0.00035 -0.00017 -0.00007 -0.00033 -0.00015 0.00000 -0.00002 -0.00011 0.00001 -0.00002 -0.00010 -0.00003 -0.00005 -0.00014 -0.00002 0.00015 -0.00017 -0.00001 0.00016 -0.00015 -0.00004 0.00013 -0.00018 -0.00005 -0.00010 0.00009 -0.00016 -0.00020 -0.00001 -0.00005 -0.00010 0.00009 -0.00016 -0.00033 -0.00016 0.00012 -0.00004 0.00012 0.00005 -0.00011 0.00005 0.00008 0.00012 0.00011 0.00030 0.00034 0.00034 0.00025 0.00029 0.00029 -0.00012 0.00016 -0.00013 -0.00008 0.00020 -0.00008 -0.00034 -0.00006 -0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">0.00005 0.00018 -0.00018 0.00009 0.00040 -0.00011 -0.00010 -0.00001 -0.00009 -0.00006 0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00005 0.00002 -0.00010 0.00003 -0.00003 -0.00002 -0.00001 -0.00006 -0.00002 -0.00002 0.00002 -0.00004 0.00009 -0.00008 0.00005 0.00021 -0.00023 -0.00006 -0.00002 0.00008 0.00015 -0.00010 0.00013 0.00012 -0.00018 -0.00009 0.00003 0.00013 0.00002 -0.00016 0.00010 -0.00012 -0.00006 -0.00008 0.00008 0.00003 -0.00004 0.00005 -0.00001 0.00009 0.00005 -0.00015 -0.00006 0.00006 -0.00008 0.00024 -0.00013 -0.00006 0.00001 0.00002 0.00003 0.00013 -0.00019 0.00013 -0.00015 0.00004 0.00004 -0.00015 -0.00026 0.00014 0.00004 0.00016 -0.00007 -0.00018 -0.00014 -0.00001 0.00022 0.00014 -0.00047 -0.00037 -0.00032 0.00113 0.00102 0.00106 -0.00043 -0.00034 -0.00052 0.00110 0.00124 0.00125 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00004 0.00011 0.00010 0.00013 -0.00005 -0.00003 -0.00010 -0.00027 -0.00025 -0.00033 -0.00032 -0.00030 -0.00037 0.00015 0.00015 0.00005 0.00025 0.00025 0.00015 0.00023 0.00023 0.00013 -0.00004 -0.00015 -0.00009 0.00010 -0.00001 0.00006 0.00000 -0.00011 -0.00005 0.00003 -0.00011 0.00008 0.00004 -0.00010 0.00009 0.00020 0.00005 0.00025 0.00003 -0.00021 -0.00021 0.00020 -0.00005 -0.00005 -0.00001 -0.00025 -0.00025 0.00007 0.00005 0.00010 0.00018 0.00015 0.00021 -0.00003 -0.00005 0.00000 -0.00016 0.00008 0.00012 0.00005 0.00029 0.00033 0.00004 0.00028 0.00032 -0.00134 -0.00161 -0.00125 -0.00142 -0.00169 -0.00133 -0.00108 -0.00134 -0.00098</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">-0.00024 0.00020 -0.00056 0.00009 0.00066 -0.00010 -0.00005 0.00003 -0.00014 -0.00007 0.00003 0.00003 0.00000 0.00004 0.00006 0.00001 0.00005 -0.00015 0.00005 0.00001 0.00005 0.00006 -0.00009 0.00001 0.00001 0.00006 -0.00001 -0.00006 -0.00027 0.00007 0.00027 -0.00044 -0.00006 -0.00011 0.00029 0.00004 -0.00008 0.00014 0.00015 -0.00010 -0.00013 0.00037 0.00013 -0.00012 -0.00014 0.00011 -0.00035 -0.00004 -0.00012 0.00013 0.00009 0.00007 -0.00012 0.00021 0.00011 -0.00007 -0.00014 0.00001 -0.00011 -0.00005 0.00035 -0.00029 0.00010 -0.00001 -0.00010 0.00002 0.00016 -0.00028 0.00017 0.00002 -0.00008 0.00003 -0.00010 -0.00008 0.00012 0.00010 -0.00008 -0.00002 0.00001 -0.00013 0.00004 0.00016 -0.00007 -0.00048 -0.00064 -0.00018 0.00131 0.00121 0.00140 -0.00048 -0.00016 -0.00061 0.00112 0.00107 0.00123 0.00027 -0.00020 -0.00005 0.00032 -0.00016 -0.00001 0.00059 0.00012 0.00026 0.00009 0.00004 0.00019 -0.00020 -0.00025 -0.00010 -0.00047 -0.00052 -0.00037 0.00003 -0.00024 -0.00016 0.00016 -0.00010 -0.00002 0.00016 -0.00010 -0.00002 -0.00004 -0.00017 -0.00019 0.00011 -0.00002 -0.00004 -0.00003 -0.00016 -0.00018 0.00001 0.00004 -0.00008 0.00004 0.00006 -0.00006 0.00016 0.00018 0.00006 -0.00002 -0.00031 -0.00012 0.00004 -0.00025 -0.00006 -0.00006 -0.00035 -0.00016 -0.00012 -0.00031 -0.00010 0.00034 0.00015 0.00037 0.00003 -0.00016 0.00005 -0.00009 0.00020 0.00023 0.00035 0.00063 0.00066 0.00029 0.00057 0.00060 -0.00146 -0.00143 -0.00137 -0.00150 -0.00147 -0.00141 -0.00143 -0.00140 -0.00134</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">2.77684 2.79333 2.79563 2.79213 2.94962 2.94306 2.94427 2.08341 2.94916 2.94382 2.94646 2.08228 2.92753 2.08618 2.08731 2.08331 2.08517 2.97691 2.08802 2.08414 2.08739 2.08886 2.95681 2.08213 2.09239 2.09238 2.08226 1.85591 1.85081 1.74801 1.88635 1.98171 1.78210 2.03721 2.00119 1.76726 1.77433 2.02698 1.89259 1.98483 1.99321 1.81652 2.00305 1.95461 1.95132 1.92395 1.81720 1.64552 1.96921 1.96949 1.97827 1.97891 1.91193 1.80096 1.97863 1.95453 1.92999 1.89970 1.89746 1.80380 1.92275 1.94250 1.94415 1.96157 1.88883 1.79734 1.95138 1.93460 1.95926 1.94209 1.87981 1.83042 1.86341 1.92733 1.98140 1.94544 1.91240 1.83148 1.92992 1.86385 1.94477 1.97935 1.91134 0.63037 -1.50777 2.70849 -0.38421 -2.49178 1.71361 -0.63114 1.54068 -2.73005 0.38545 -1.71357 2.49140 -2.78281 1.43678 -0.64006 -0.92550 -2.98909 1.21725 1.31531 -0.74828 -2.82512 0.98256 -1.06925 3.03517 -0.95744 -3.00925 1.09517 3.12915 1.07734 -1.10142 -1.24134 2.96296 0.86776 0.59216 -1.48672 2.70127 2.81216 0.73327 -1.36192 -0.97716 1.06719 -3.02202 0.97302 3.01737 -1.07184 -3.13583 -1.09148 1.10250 0.60073 2.68883 -1.43950 -1.25761 0.83049 2.98535 2.78790 -1.40718 0.74768 -0.63140 -2.73840 1.44711 1.22205 -0.88495 -2.98263 -2.82822 1.34796 -0.74971 2.19830 0.07700 -2.00626 -2.07129 2.09059 0.00733 0.02411 -2.09719 2.10273 0.02471 2.12631 -2.04859 2.08875 -2.09283 0.01546 -2.07141 0.03020 2.13849 -0.00277 2.08636 -2.03058 2.02491 -2.16914 -0.00290 -2.08851 0.00062 2.16686</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">0.000134 0.000022 0.003423 0.000620</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.072283e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">5 10 5 11 5 6 8 12 6 7 9 13 7 14 15 16 17 9 18 19 20 21 11 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4696 1.4781 1.4797 1.4775 1.5605 1.5575 1.5581 1.1025 1.5607 1.5578 1.5592 1.1019 1.5492 1.1039 1.1045 1.1024 1.1034 1.5754 1.1049 1.1029 1.1046 1.1053 1.5647 1.1018 1.1072 1.1072 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 5 5 5 5 6 6 8 6 6 6 7 7 9 1 1 1 2 2 3 3 3 3 4 4 14 4 4 4 5 5 16 3 3 3 9 9 18 4 4 4 8 8 20 1 1 1 11 11 22 2 2 2 10 10 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">10 11 6 8 12 8 12 12 7 9 13 9 13 13 2 3 7 3 7 7 4 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">106.3392 106.0595 100.1499 108.0647 113.5689 102.1102 116.7298 114.6426 101.2541 101.6663 116.1297 108.4288 113.728 114.2097 104.0577 114.7592 111.9982 111.8104 110.2278 104.1383 94.2836 112.8346 112.8358 113.3409 113.3789 109.5522 103.1751 113.3607 111.9907 110.5885 108.8443 108.7229 103.3531 110.1455 111.3134 111.3858 112.3899 108.2275 102.9791 111.7969 110.8608 112.2477 111.2725 107.71 104.8739 106.7714 110.4325 113.5191 111.4595 109.5769 104.9369 110.5757 106.7981 111.4247 113.3996 109.516</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">10 10 10 5 5 5 11 11 11 5 5 5 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 6 6 6 12 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 7 7 7 13 13 13 1 1 1 2 2 2 3 3 3 3 3 3 18 18 18 19 19 19 1 1 1 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">5 5 5 10 10 10 5 5 5 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">2 3 7 11 22 23 1 3 7 10 24 25 1 2 7 1 2 7 1 2 7 4 14 15 4 14 15 4 14 15 9 18 19 9 18 19 9 18 19 3 14 15 3 14 15 3 14 15 5 16 17 5 16 17 5 16 17 8 20 21 8 20 21 8 20 21 4 16 17 4 16 17 4 16 17 4 20 21 4 20 21 4 20 21 2 24 25 2 24 25 2 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">36.1453 -86.3521 155.1953 -22.0887 -142.8375 98.1023 -36.1342 88.2839 -156.3851 22.0205 -98.2414 142.6766 -159.459 82.3329 -36.6695 -53.0453 -171.2534 69.7442 75.3278 -42.8802 -161.8827 56.2913 -61.266 173.8919 -54.8459 -172.4032 62.7546 179.3139 61.7565 -63.0856 -71.125 169.7786 49.7283 33.9193 -85.1771 154.7726 161.1153 42.019 -78.0313 -55.9848 61.1552 -173.1378 55.7437 172.8837 -61.4094 -179.6679 -62.5279 63.1791 34.4185 154.0565 -82.4724 -72.0582 47.5798 171.0509 159.7262 -80.6358 42.8353 -36.1756 -156.8812 82.9199 70.016 -50.6897 -170.8886 -162.0417 77.2526 -42.9463 125.9605 4.4297 -114.9449 -118.6955 119.7737 0.3991 1.3801 -120.1507 120.4747 1.4205 121.8172 -117.3883 119.6565 -119.9468 0.8477 -118.6996 1.6972 122.4916 -0.0752 119.6218 -116.2652 116.1049 -124.1981 -0.0851 -119.5812 0.1158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.101302"
                                 y3="1.022675"
                                 z3="0.612157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.436105"
                                 y3="-1.12993"
                                 z3="-0.120166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.538041"
                                 y3="0.067837"
                                 z3="-1.022542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.888764"
                                 y3="-0.729127"
                                 z3="0.636171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.413593"
                                 y3="-0.166854"
                                 z3="0.19406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.518366"
                                 y3="-1.122008"
                                 z3="-0.826766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.494795"
                                 y3="-0.704708"
                                 z3="1.321636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.427649"
                                 y3="1.287322"
                                 z3="-0.661843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.364012"
                                 y3="0.740441"
                                 z3="0.451855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.477868"
                                 y3="0.977731"
                                 z3="0.172933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.704373"
                                 y3="-0.463002"
                                 z3="-0.30486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.028379"
                                 y3="0.129412"
                                 z3="-1.986838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.61552"
                                 y3="-1.378518"
                                 z3="1.135121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.035915"
                                 y3="-2.104381"
                                 z3="-0.914287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.369582"
                                 y3="-1.105965"
                                 z3="-1.516151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.458253"
                                 y3="-0.052819"
                                 z3="2.207577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.168895"
                                 y3="-1.70767"
                                 z3="1.640767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.994021"
                                 y3="1.637676"
                                 z3="-1.53559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.817736"
                                 y3="2.133532"
                                 z3="-0.303534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.276408"
                                 y3="1.321477"
                                 z3="1.380861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.419623"
                                 y3="0.780053"
                                 z3="0.147161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.069212"
                                 y3="1.260994"
                                 z3="1.058565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.58692"
                                 y3="1.732756"
                                 z3="-0.621861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.956938"
                                 y3="-0.543639"
                                 z3="-1.374137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.421746"
                                 y3="-1.035684"
                                 z3="0.305011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14O2/c1-2-8-5-7(1)6-9(8)10-3-4-11-9/h7-8H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,10,11,6,7,4,3,5,1,2/E:(3,4)(10,11)/rA:25OOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s4s5;s3;s4s8;s1;s2s10;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3209422 0.9313991 0.8591489</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  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="138">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="138">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="138">1.13231 0.85936 0.93885 0.92296 0.99247 1.14571 1.30475 0.19169 0.36046 0.44446 1.13233 0.85935 0.94067 0.91632 0.95333 1.13768 1.34948 0.14581 0.38328 0.46684 1.17435 0.81402 0.72671 0.57884 0.87003 0.85262 0.89234 0.07661 0.03455 0.20775 1.17437 0.81414 0.72648 0.56601 0.87714 0.87070 0.85491 0.10414 0.08253 0.05734 1.17464 0.81378 0.76982 0.42335 0.82485 0.70170 0.91225 -0.05878 0.00373 0.06800 1.17431 0.81417 0.72412 0.63567 0.89280 0.89713 0.86751 0.19635 0.17239 0.12033 1.17427 0.81412 0.72446 0.64971 0.85990 0.93272 0.88562 0.08110 0.26249 0.15536 1.17428 0.81423 0.72217 0.63059 0.88206 0.89230 0.88926 0.13397 0.14912 0.17094 1.17430 0.81422 0.72464 0.62384 0.90202 0.85944 0.89609 0.20223 0.09955 0.17627 1.17438 0.81414 0.74987 0.60078 0.73595 0.92155 0.94960 0.07623 0.11595 0.19587 1.17438 0.81416 0.75021 0.59742 0.78038 0.85807 0.96928 0.09484 0.09847 0.19855 0.52127 0.23289 0.52230 0.24419 0.51615 0.23954 0.51868 0.25811 0.51267 0.26394 0.51177 0.23772 0.51860 0.25765 0.51270 0.25004 0.51816 0.27036 0.51910 0.25458 0.51707 0.25657 0.51847 0.26589 0.51833 0.26617 0.51711 0.25680</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1391 0.4516 -0.6384</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3817</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.6758 -69.8559 -65.3360</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3033 -0.6907 -1.8322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6134 -5.5667 -1.0468 2.3033 -0.6907 -1.8322</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.7847 2.3544 -7.5911 0.6230 3.5656 -3.3624 3.9066 0.2303 -1.8807 -0.7643</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1226.7311 -433.7248 -317.3116 -3.0024 15.9018 3.1609 -1.8684 -0.4278 2.9176 -287.5945 -262.4438 -124.0548 -0.3598 -0.7612 -2.8813</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="1.171072"
                                 y3="0.968423"
                                 z3="0.856048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.470264"
                                 y3="-1.21294"
                                 z3="0.109331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.437601"
                                 y3="0.074025"
                                 z3="-0.912556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.936177"
                                 y3="-0.733425"
                                 z3="0.612845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.424803"
                                 y3="-0.196175"
                                 z3="0.359636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.443553"
                                 y3="-1.111293"
                                 z3="-0.819047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.59351"
                                 y3="-0.720517"
                                 z3="1.402743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.35197"
                                 y3="1.302247"
                                 z3="-0.624496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.401415"
                                 y3="0.74049"
                                 z3="0.407475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.446674"
                                 y3="0.993806"
                                 z3="0.109818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.646842"
                                 y3="-0.474175"
                                 z3="-0.393503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.155126"
                                 y3="0.149454"
                                 z3="-1.839072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.702608"
                                 y3="-1.392165"
                                 z3="1.051928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.949313"
                                 y3="-2.097317"
                                 z3="-0.86553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.238768"
                                 y3="-1.059985"
                                 z3="-1.583884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.613735"
                                 y3="-0.064506"
                                 z3="2.288517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.29038"
                                 y3="-1.733258"
                                 z3="1.718896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.842672"
                                 y3="1.638081"
                                 z3="-1.55576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.771973"
                                 y3="2.146801"
                                 z3="-0.216251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.399959"
                                 y3="1.306952"
                                 z3="1.355736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.426796"
                                 y3="0.775912"
                                 z3="-0.003786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.222799"
                                 y3="1.32546"
                                 z3="0.818074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.38616"
                                 y3="1.706983"
                                 z3="-0.734989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.691951"
                                 y3="-0.520135"
                                 z3="-1.498836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.536836"
                                 y3="-0.965143"
                                 z3="0.031964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14O2/c1-2-8-5-7(1)6-9(8)10-3-4-11-9/h7-8H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,10,11,6,7,4,3,5,1,2/E:(3,4)(10,11)/rA:25OOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s4s5;s3;s4s8;s1;s2s10;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.324961 0.000000 2.552595 2.518030 0.000000 3.551117 3.476680 2.285729 0.000000 1.469568 1.479680 1.560520 2.434539 0.000000 3.737302 3.059827 1.557453 1.560698 2.391127 0.000000 2.503027 2.484866 2.452797 1.557838 1.549183 2.410732 0.000000 2.944349 3.850931 1.558070 2.452810 2.524026 2.423100 2.962521 0.000000 3.607746 4.346800 2.458297 1.559182 2.977774 2.418875 2.528560 1.575395 0.000000 1.478061 2.413111 3.195354 4.737694 2.359327 4.519745 3.721999 3.881243 4.863818 0.000000 2.412544 1.477481 3.175489 4.699363 2.362617 4.161530 3.713094 4.381727 5.253748 1.564727 0.000000 2.994417 2.716979 1.102473 3.341396 2.241987 2.277215 3.438993 2.252880 3.454302 3.124467 2.947411 0.000000 4.540500 4.281760 3.337539 1.101883 3.419117 2.272589 2.241088 3.448837 2.248167 5.752872 5.616813 4.347542 0.000000 4.105926 2.754420 2.231319 2.240468 2.646426 1.103937 2.677170 3.431802 3.432534 4.694579 3.973629 2.686177 2.692198 0.000000 4.657759 4.080109 2.231785 2.241388 3.408526 1.104525 3.426668 2.699441 2.689549 5.388882 5.062546 2.694178 2.696849 1.804102 0.000000 2.510865 3.226578 3.208907 2.237002 2.194647 3.382501 1.102431 3.301310 2.717008 3.902929 4.241748 4.204036 2.766806 3.767353 4.315923 0.000000 3.190521 2.441576 3.195697 2.220734 2.172946 2.856186 1.103397 3.979039 3.506525 4.185387 3.830769 4.049965 2.525873 2.691838 3.893310 1.792696 0.000000 3.917641 4.677220 2.198683 3.214908 3.489223 2.874212 3.984485 1.104909 2.229832 4.646259 5.095901 2.507484 4.089244 3.902269 2.727131 4.380359 4.949636 0.000000 2.512733 4.052344 2.212024 3.215351 2.693224 3.380763 3.297651 1.102874 2.240943 3.434444 4.311524 2.735408 4.226099 4.297156 3.782246 3.344964 4.362520 1.788708 0.000000 3.621679 4.783514 3.242856 2.220388 3.351252 3.390030 2.715897 2.240452 1.104573 5.014003 5.630494 4.251478 2.732970 4.315953 3.777531 2.437534 3.718210 2.982788 2.413883 0.000000 4.681534 5.286730 3.202155 2.209135 3.988965 2.856475 3.499304 2.228724 1.105349 5.878608 6.213186 4.073192 2.517843 3.890497 2.697895 3.724817 4.370431 2.379371 2.995424 1.784572 0.000000 2.082907 3.164991 4.237889 5.558432 3.217813 5.512964 4.369448 4.796880 5.669441 1.101813 2.244623 4.225403 6.523084 5.653003 6.425610 4.337419 4.744434 5.602840 4.207450 5.648437 6.722691 0.000000 2.133849 3.174538 3.266759 5.143428 2.944000 4.755675 4.397851 3.761601 5.015995 1.107241 2.223065 2.936394 6.220398 5.061138 5.455887 4.612931 5.002067 4.308299 3.230532 5.238139 5.932285 1.804862 0.000000 3.174013 2.135111 3.238957 5.091587 2.949378 4.232489 4.387889 4.520934 5.582613 2.222599 1.107207 2.645673 6.030597 4.018380 4.960913 5.047692 4.551896 5.022344 4.555913 6.116729 6.430705 3.009334 2.374242 0.000000 3.164590 2.082813 4.215227 5.508629 3.222333 5.054686 4.358743 5.428851 6.189751 2.243211 1.101890 4.022321 6.336667 4.713051 5.998131 4.809410 4.252449 6.183587 5.320869 6.493099 7.178072 2.442017 3.008742 1.804221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2504339 0.9290423 0.8600402</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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4465 NPrTT= 22428 LenC2= 4364 LenP2D= 15688.</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= 138 RedAO= T EigKep= 1.43D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25.</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">-500.906453100702</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.962097154754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055644054052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.114888801134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152791646380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.115500308351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000611507218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118056321805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002556013454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118104952344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048630539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118112435687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007483343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118270812787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158377100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118271344432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000531645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118271287810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118271417623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118271420065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118271420168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118271420175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.118271420176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-501.118271420</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.990958485517e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.546759199413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.579608350552e+02</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=47418564.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77388 IEndB=       77388 NGot=   402653184 MDV=   356577361</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   356577361 LenY=   356557876</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=   9591 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">4.48174819e-01 1.77666644e-01 -2.51164383e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007688043 0.012713220 0.014397161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004297953 -0.022672675 0.002756102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005990620 -0.002397116 0.007573843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001450561 -0.000759528 -0.000278548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011776062 -0.000647654 -0.004404145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001264726 0.000515140 0.002098626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009120847 -0.001673155 0.000763602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003918607 0.006086679 -0.003153263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004441670 -0.001653767 0.004250928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006360782 0.013659368 0.001680777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009808905 -0.009249197 -0.006442396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004748197 0.000875477 -0.003891917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003470895 -0.002439016 0.002132340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003781720 -0.003119475 0.001589780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005432294 0.002456756 -0.003237317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097289 0.002779700 -0.000242000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001259038 -0.001719885 -0.003185072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002163003 -0.000158366 -0.003897564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000831095 -0.000347628 -0.000936727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000513718 0.000873388 0.003792752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003802478 -0.000830814 -0.001564644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006429924 -0.000022756 -0.002906329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007737314 0.000101407 -0.003405490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007205339 0.004145989 -0.001904540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005872348 0.003483908 -0.001585959</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022672675</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005574974</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-501.125695507156</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126556274222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000860767066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126531763461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024510761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126576971315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045207855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126577527362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000556046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126641358306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063830944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126641684444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126641663639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126641702270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126641703440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126641703503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126641703511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126641703507</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">-501.126641704</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.986521133234e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.536916907473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.532846689528e+02</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=47418564.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77388 IEndB=       77388 NGot=   402653184 MDV=   356577361</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   356577361 LenY=   356557876</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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.986521133234D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT841.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-10T01:24:40.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.293017 -0.285080 -0.227830 -0.127747 0.366664 -0.494778 -0.539738 -0.458930 -0.472630 -0.334334 -0.335755 0.245837 0.233504 0.244313 0.223206 0.223392 0.250514 0.223754 0.237257 0.211480 0.226323 0.226353 0.215642 0.215505 0.226095</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   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">4   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">5   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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  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="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="138">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="138">1.13243 0.85925 0.94720 0.93655 1.01611 1.15811 1.22582 0.23350 0.37397 0.40717 1.13245 0.85923 0.94955 0.93099 0.97311 1.11195 1.30930 0.19439 0.37810 0.44598 1.17436 0.81404 0.72599 0.57882 0.87038 0.85354 0.88606 0.08765 0.02817 0.18643 1.17438 0.81415 0.72629 0.56901 0.87675 0.86969 0.85034 0.11398 0.08120 0.04569 1.17470 0.81375 0.76635 0.45569 0.81098 0.69720 0.90457 -0.03981 0.01288 0.05859 1.17433 0.81416 0.72341 0.64505 0.88256 0.89454 0.87115 0.18370 0.17609 0.12956 1.17427 0.81414 0.72394 0.66012 0.85095 0.93414 0.88925 0.07781 0.26912 0.15344 1.17431 0.81423 0.72199 0.63988 0.86879 0.88849 0.89270 0.12264 0.14699 0.17754 1.17433 0.81424 0.72407 0.63291 0.89248 0.85561 0.89569 0.18854 0.09972 0.18612 1.17443 0.81416 0.74716 0.61085 0.77341 0.90876 0.90093 0.10658 0.12028 0.17308 1.17443 0.81417 0.74715 0.60741 0.81148 0.83479 0.93757 0.12971 0.10000 0.17821 0.51847 0.24311 0.51896 0.24849 0.51324 0.24151 0.51483 0.26518 0.51126 0.26076 0.51041 0.23551 0.51557 0.26706 0.51270 0.25288 0.51567 0.27434 0.51645 0.26160 0.51624 0.25453 0.51608 0.27637 0.51615 0.27813 0.51610 0.25384</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.290122 -0.285044 -0.205420 -0.121486 0.345103 -0.494560 -0.547183 -0.447567 -0.463729 -0.329639 -0.334912 0.238423 0.232551 0.245250 0.219986 0.227972 0.254082 0.217369 0.234423 0.209993 0.221954 0.229231 0.207543 0.205716 0.230067</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.34400337e-01 2.43851376e-01 -5.65066774e-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">0.5958 0.6198 -1.4363</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6739</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.9219 -69.9828 -66.2435</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7412 -2.4959 -1.7468</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7942 -5.2667 -1.5274 2.7412 -2.4959 -1.7468</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.7180 5.1390 -17.7921 -0.9314 5.0970 -8.5129 0.1337 0.2572 -5.8812 0.0509</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1198.2159 -440.9246 -330.6820 1.2910 19.8459 5.3825 2.3043 0.8935 4.9395 -288.7887 -267.8523 -128.0062 3.0843 -1.6574 -4.1287</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">-501.1266417</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.034E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.475E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.0512885,-3.9156883,-1.1356002,2.0379847,-1.8556741,-1.298707</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2344003 0.2438514 -0.5650668</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="1.17107218"
                        y3="0.96842302"
                        z3="0.85604834">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000122901 -0.000028006 0.000093763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000144706 -0.000005357 0.000093378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000141011 0.000045388 -0.000029699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032414 -0.000017362 -0.000041137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000422342 -0.000053112 0.000032514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019849 0.000063711 0.000017939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000061931 0.000012624 -0.000064206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000050123 -0.000043283 -0.000006985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000054446 0.000032088 -0.000000511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000047333 -0.000060357 -0.000067870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020058 0.000073539 -0.000019249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000041884 -0.000011847 0.000012700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012046 0.000004707 0.000009715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005116 0.000004593 -0.000027375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020946 0.000008699 -0.000017308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000021056 -0.000013475 -0.000001548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002794 -0.000023226 -0.000012652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010883 0.000047097 0.000012334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000022580 -0.000009691 0.000011078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011013 0.000007590 0.000023496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013463 -0.000007971 0.000006226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012283 -0.000012533 0.000019510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014534 0.000010716 0.000013987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004671 0.000008624 -0.000032248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018616 -0.000033157 -0.000025854</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.47026377"
                        y3="-1.21293957"
                        z3="0.10933068"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.43760089"
                        y3="0.07402458"
                        z3="-0.91255641"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9361773"
                        y3="-0.73342543"
                        z3="0.6128455"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.42480306"
                        y3="-0.19617483"
                        z3="0.35963639"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.44355252"
                        y3="-1.11129294"
                        z3="-0.81904715"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.59351023"
                        y3="-0.72051658"
                        z3="1.40274302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.35197006"
                        y3="1.30224722"
                        z3="-0.62449607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40141452"
                        y3="0.74048996"
                        z3="0.40747502"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.44667367"
                        y3="0.99380612"
                        z3="0.10981797"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.64684208"
                        y3="-0.47417533"
                        z3="-0.39350332"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.15512638"
                        y3="0.14945418"
                        z3="-1.83907236"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.70260805"
                        y3="-1.39216468"
                        z3="1.05192836"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.94931266"
                        y3="-2.09731685"
                        z3="-0.86553045"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.23876834"
                        y3="-1.0599855"
                        z3="-1.58388366"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.61373536"
                        y3="-0.06450587"
                        z3="2.28851659"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.29037958"
                        y3="-1.73325756"
                        z3="1.71889558"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.84267224"
                        y3="1.63808077"
                        z3="-1.55575952"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.7719732"
                        y3="2.14680143"
                        z3="-0.21625147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.39995932"
                        y3="1.3069522"
                        z3="1.35573616"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.42679575"
                        y3="0.7759118"
                        z3="-0.00378573"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.22279946"
                        y3="1.32545958"
                        z3="0.81807364"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.3861603"
                        y3="1.70698315"
                        z3="-0.7349889"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.6919506"
                        y3="-0.52013513"
                        z3="-1.49883612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.53683649"
                        y3="-0.96514276"
                        z3="0.03196393"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14O2/c1-2-8-5-7(1)6-9(8)10-3-4-11-9/h7-8H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,10,11,6,7,4,3,5,1,2/E:(3,4)(10,11)/rA:25OOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s4s5;s3;s4s8;s1;s2s10;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274459</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Mar-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H14O2)]</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="1.17107"
                        y3="0.96842"
                        z3="0.85605"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.47026"
                        y3="-1.21294"
                        z3="0.10933"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4376"
                        y3="0.07403"
                        z3="-0.91256"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.93618"
                        y3="-0.73343"
                        z3="0.61285"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4248"
                        y3="-0.19618"
                        z3="0.35964"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.44355"
                        y3="-1.11129"
                        z3="-0.81905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.59351"
                        y3="-0.72052"
                        z3="1.40274"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.35197"
                        y3="1.30225"
                        z3="-0.6245"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40142"
                        y3="0.74049"
                        z3="0.40748"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.44667"
                        y3="0.99381"
                        z3="0.10982"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.64684"
                        y3="-0.47418"
                        z3="-0.3935"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.15513"
                        y3="0.14945"
                        z3="-1.83907"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.70261"
                        y3="-1.39217"
                        z3="1.05193"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.94931"
                        y3="-2.09732"
                        z3="-0.86553"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.23877"
                        y3="-1.05998"
                        z3="-1.58388"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.61374"
                        y3="-0.06451"
                        z3="2.28852"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.29038"
                        y3="-1.73326"
                        z3="1.7189"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.84267"
                        y3="1.63808"
                        z3="-1.55576"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.77197"
                        y3="2.1468"
                        z3="-0.21625"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.39996"
                        y3="1.30695"
                        z3="1.35574"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.4268"
                        y3="0.77591"
                        z3="-0.00379"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2228"
                        y3="1.32546"
                        z3="0.81807"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.38616"
                        y3="1.70698"
                        z3="-0.73499"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.69195"
                        y3="-0.52014"
                        z3="-1.49884"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.53684"
                        y3="-0.96514"
                        z3="0.03196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C9H14O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H14O2/c1-2-8-5-7(1)6-9(8)10-3-4-11-9/h7-8H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,10,11,6,7,4,3,5,1,2/E:(3,4)(10,11)/rA:25OOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s4s5;s3;s4s8;s1;s2s10;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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-11706.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=000274459-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">000274459</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000384 0.000119 0.082878 0.022846</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">-3.213508e-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">683.8534900026</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="1.171072"
                                 y3="0.968423"
                                 z3="0.856048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.470264"
                                 y3="-1.21294"
                                 z3="0.109331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.437601"
                                 y3="0.074025"
                                 z3="-0.912556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.936177"
                                 y3="-0.733425"
                                 z3="0.612845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.424803"
                                 y3="-0.196175"
                                 z3="0.359636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.443553"
                                 y3="-1.111293"
                                 z3="-0.819047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.59351"
                                 y3="-0.720517"
                                 z3="1.402743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.35197"
                                 y3="1.302247"
                                 z3="-0.624496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.401415"
                                 y3="0.74049"
                                 z3="0.407475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.446674"
                                 y3="0.993806"
                                 z3="0.109818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.646842"
                                 y3="-0.474175"
                                 z3="-0.393503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.155126"
                                 y3="0.149454"
                                 z3="-1.839072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.702608"
                                 y3="-1.392165"
                                 z3="1.051928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.949313"
                                 y3="-2.097317"
                                 z3="-0.86553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.238768"
                                 y3="-1.059985"
                                 z3="-1.583884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.613735"
                                 y3="-0.064506"
                                 z3="2.288517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.29038"
                                 y3="-1.733258"
                                 z3="1.718896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.842672"
                                 y3="1.638081"
                                 z3="-1.55576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.771973"
                                 y3="2.146801"
                                 z3="-0.216251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.399959"
                                 y3="1.306952"
                                 z3="1.355736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.426796"
                                 y3="0.775912"
                                 z3="-0.003786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.222799"
                                 y3="1.32546"
                                 z3="0.818074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.38616"
                                 y3="1.706983"
                                 z3="-0.734989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.691951"
                                 y3="-0.520135"
                                 z3="-1.498836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.536836"
                                 y3="-0.965143"
                                 z3="0.031964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14O2/c1-2-8-5-7(1)6-9(8)10-3-4-11-9/h7-8H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,10,11,6,7,4,3,5,1,2/E:(3,4)(10,11)/rA:25OOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s4s5;s3;s4s8;s1;s2s10;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.324962 0.000000 2.552594 2.518031 0.000000 3.551117 3.476680 2.285728 0.000000 1.469568 1.479680 1.560520 2.434539 0.000000 3.737302 3.059828 1.557454 1.560698 2.391127 0.000000 2.503027 2.484866 2.452797 1.557838 1.549183 2.410732 0.000000 2.944349 3.850931 1.558069 2.452809 2.524026 2.423100 2.962522 0.000000 3.607746 4.346801 2.458297 1.559182 2.977774 2.418875 2.528561 1.575395 0.000000 1.478061 2.413111 3.195354 4.737694 2.359327 4.519745 3.721999 3.881243 4.863819 0.000000 2.412543 1.477481 3.175489 4.699363 2.362617 4.161531 3.713094 4.381727 5.253749 1.564726 0.000000 2.994416 2.716980 1.102473 3.341395 2.241986 2.277215 3.438993 2.252879 3.454302 3.124467 2.947411 0.000000 4.540500 4.281760 3.337539 1.101884 3.419117 2.272588 2.241088 3.448837 2.248167 5.752872 5.616813 4.347541 0.000000 4.105926 2.754420 2.231319 2.240467 2.646425 1.103937 2.677169 3.431802 3.432534 4.694579 3.973629 2.686177 2.692198 0.000000 4.657759 4.080109 2.231785 2.241388 3.408526 1.104525 3.426668 2.699440 2.689549 5.388882 5.062545 2.694177 2.696849 1.804102 0.000000 2.510866 3.226578 3.208907 2.237003 2.194648 3.382501 1.102431 3.301310 2.717009 3.902929 4.241748 4.204036 2.766807 3.767353 4.315924 0.000000 3.190522 2.441577 3.195698 2.220735 2.172947 2.856187 1.103397 3.979039 3.506526 4.185388 3.830769 4.049965 2.525873 2.691838 3.893311 1.792696 0.000000 3.917641 4.677221 2.198683 3.214908 3.489223 2.874213 3.984486 1.104910 2.229833 4.646260 5.095901 2.507483 4.089244 3.902269 2.727131 4.380360 4.949637 0.000000 2.512732 4.052344 2.212023 3.215350 2.693224 3.380763 3.297651 1.102874 2.240943 3.434444 4.311523 2.735408 4.226099 4.297156 3.782246 3.344963 4.362520 1.788708 0.000000 3.621678 4.783514 3.242855 2.220387 3.351251 3.390030 2.715897 2.240451 1.104572 5.014003 5.630493 4.251477 2.732971 4.315952 3.777531 2.437534 3.718210 2.982788 2.413882 0.000000 4.681534 5.286731 3.202155 2.209135 3.988965 2.856474 3.499305 2.228724 1.105349 5.878608 6.213186 4.073192 2.517844 3.890497 2.697895 3.724818 4.370432 2.379371 2.995424 1.784572 0.000000 2.082907 3.164991 4.237888 5.558431 3.217813 5.512964 4.369448 4.796880 5.669441 1.101813 2.244623 4.225403 6.523084 5.653003 6.425610 4.337419 4.744435 5.602840 4.207450 5.648436 6.722691 0.000000 2.133848 3.174538 3.266758 5.143427 2.944000 4.755675 4.397850 3.761600 5.015995 1.107241 2.223065 2.936394 6.220398 5.061138 5.455886 4.612931 5.002067 4.308298 3.230531 5.238138 5.932285 1.804863 0.000000 3.174013 2.135111 3.238958 5.091587 2.949378 4.232490 4.387889 4.520934 5.582614 2.222599 1.107207 2.645674 6.030597 4.018381 4.960913 5.047693 4.551897 5.022344 4.555913 6.116729 6.430706 3.009334 2.374242 0.000000 3.164590 2.082813 4.215227 5.508628 3.222333 5.054686 4.358742 5.428851 6.189751 2.243211 1.101890 4.022321 6.336666 4.713051 5.998130 4.809409 4.252449 6.183587 5.320868 6.493098 7.178072 2.442018 3.008742 1.804220 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H14O2</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="-1.152921"
                                 y3="0.909353"
                                 z3="-0.848107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.429835"
                                 y3="-1.21363"
                                 z3="0.058374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.450674"
                                 y3="0.173464"
                                 z3="0.996531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.974497"
                                 y3="-0.725231"
                                 z3="-0.450834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.395816"
                                 y3="-0.203901"
                                 z3="-0.258966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.473343"
                                 y3="-1.001179"
                                 z3="1.001225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.639388"
                                 y3="-0.790812"
                                 z3="-1.250862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.351133"
                                 y3="1.389332"
                                 z3="0.624485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.417861"
                                 y3="0.766395"
                                 z3="-0.353221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.435822"
                                 y3="0.972785"
                                 z3="-0.116805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.621006"
                                 y3="-0.455831"
                                 z3="0.49404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.151843"
                                 y3="0.310026"
                                 z3="1.909641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.75389"
                                 y3="-1.404243"
                                 z3="-0.832459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.992004"
                                 y3="-1.9878"
                                 z3="1.117707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.260449"
                                 y3="-0.881202"
                                 z3="1.76676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.659242"
                                 y3="-0.203114"
                                 z3="-2.18337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.352958"
                                 y3="-1.828664"
                                 z3="-1.492329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.828345"
                                 y3="1.801218"
                                 z3="1.531923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.763744"
                                 y3="2.192471"
                                 z3="0.148802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.417841"
                                 y3="1.259796"
                                 z3="-1.341469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.438695"
                                 y3="0.847175"
                                 z3="0.062916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.209538"
                                 y3="1.239174"
                                 z3="-0.854633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.392994"
                                 y3="1.748312"
                                 z3="0.672312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.676054"
                                 y3="-0.419095"
                                 z3="1.599268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.500202"
                                 y3="-0.989973"
                                 z3="0.099238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14O2/c1-2-8-5-7(1)6-9(8)10-3-4-11-9/h7-8H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,10,11,6,7,4,3,5,1,2/E:(3,4)(10,11)/rA:25OOCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s4s5;s3;s4s8;s1;s2s10;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2504341 0.9290423 0.8600401</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= 4465 NPrTT= 22428 LenC2= 4364 LenP2D= 15688.</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= 138 RedAO= T EigKep= 1.43D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 137 138 138 138 138 MxSgAt= 25 MxSgA2= 25.</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">-500.925097556698</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.976253768428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051156211730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.122253563548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145999795120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.122934213247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000680649699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126355306723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003421093476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126433488594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078181872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126440667448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007178854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126666103574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225436126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126666337332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126666347366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126666435823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126666438252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126666438369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126666438384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.126666438390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-501.126666438</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.986519449591e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.536916648092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.532845466921e+02</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=47418796.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77620 IEndB=       77620 NGot=   402653184 MDV=   356577129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   356577129 LenY=   356557644</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=   9591 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652792 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=47348512.</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= 9591 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 8.69D+01 1.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 1.50D+01 5.79D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 1.41D-02 1.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 3.52D-06 1.42D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 1.96D-10 1.19D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 1.18D-14 9.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 342 with 78 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 93.54 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">109.301 -1.430 87.443 -2.788 0.607 83.888</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">157.976 -2.811 146.640 -5.378 -1.419 140.748</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">PT886.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-10T01:28:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-18.76508 -18.76356 -9.99024 -9.94920 -9.94853 -9.89735 -9.89686 -9.88569 -9.88517 -9.88455 -9.88442 -0.97863 -0.89093 -0.78811 -0.69368 -0.65491 -0.63695 -0.60684 -0.56467 -0.52832 -0.49816 -0.47178 -0.45743 -0.43510 -0.42415 -0.41587 -0.41095 -0.37497 -0.35637 -0.34812 -0.33805 -0.32446 -0.30777 -0.30132 -0.29407 -0.28845 -0.28318 -0.27094 -0.26775 -0.26166 -0.20901 -0.20400</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">0.03254 0.06803 0.08445 0.08890 0.10451 0.11095 0.11974 0.12521 0.12971 0.13610 0.13752 0.14945 0.15357 0.16052 0.17060 0.17800 0.19105 0.19459 0.20624 0.21113 0.21436 0.23099 0.23567 0.23603 0.24989 0.26266 0.28041 0.28894 0.29524 0.30067 0.30666 0.31259 0.31927 0.32995 0.33486 0.37247 0.37742 0.40169 0.41881 0.42247 0.42615 0.44182 0.44531 0.45574 0.46453 0.47767 0.49282 0.51031 0.53637 0.55885 0.57568 0.61885 0.63592 0.67670 0.74577 0.80229 0.85857 0.87128 0.89882 0.91516 0.92702 0.94843 0.96250 0.98430 1.00203 1.01805 1.04083 1.06017 1.08708 1.08979 1.10044 1.11500 1.16902 1.17858 1.19966 1.20664 1.23167 1.24470 1.26269 1.35058 1.42224 1.44707 1.47601 1.78688 1.82195 22.43404 22.50660 22.57929 22.57975 22.61801 22.63835 22.66677 22.68399 22.69311 41.57679 41.60360</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.290131 -0.284958 -0.205416 -0.121399 0.344962 -0.494481 -0.547209 -0.447662 -0.463724 -0.329648 -0.334924 0.238429 0.232524 0.245219 0.219968 0.228000 0.254062 0.217394 0.234447 0.210024 0.221932 0.229246 0.207545 0.205722 0.230076</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.290131 -0.284958 0.033013 0.111125 0.344962 -0.029294 -0.065147 0.004179 -0.031767 0.107144 0.100875</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.43111405e-01 2.82359473e-01 5.43106799e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.09301206e+02 -1.42982097e+00 8.74433594e+01 -2.78816450e+00 6.07273016e-01 8.38878760e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.3069 -0.0006 -0.0004 0.0004 13.7190 18.2857 34.6136 94.4862 127.0134</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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</module>
