<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078052</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.2508"
                        y3="-1.8467"
                        z3="0.9194"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1731"
                        y3="-1.3509"
                        z3="-1.2901"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8334"
                        y3="0.4476"
                        z3="0.2917"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5341"
                        y3="0.9421"
                        z3="-0.2148"/>
                  <atom elementType="C" id="a5" x3="1.7401" y3="0.1182" z3="0.2574"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9572"
                        y3="1.3904"
                        z3="-0.1745"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.1007"
                        y3="0.5523"
                        z3="-0.2928"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1005"
                        y3="-0.9914"
                        z3="-0.1206"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3268"
                        y3="0.9829"
                        z3="0.3534"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.2669"
                        y3="-0.2444"
                        z3="0.2708"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8078"
                        y3="0.4742"
                        z3="1.3898"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.6802"
                        y3="1.9830"
                        z3="0.1004"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5301"
                        y3="0.9466"
                        z3="-1.3126"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.5887"
                        y3="-0.9343"
                        z3="-0.0113"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.7735"
                        y3="0.1542"
                        z3="1.3538"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.7402"
                        y3="2.4115"
                        z3="0.1615"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.9967"
                        y3="1.4145"
                        z3="-1.2705"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0959"
                        y3="0.4565"
                        z3="-1.3849"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2579"
                        y3="1.6138"
                        z3="-0.0679"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3250"
                        y3="0.9282"
                        z3="1.4466"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.0785"
                        y3="1.7198"
                        z3="0.0528"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6387"
                        y3="0.0112"
                        z3="-0.0415"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.2105"
                        y3="0.1079"
                        z3="-0.1572"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.1617"
                        y3="-1.3083"
                        z3="0.0364"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.3243"
                        y3="-0.1363"
                        z3="1.3585"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.4207"
                        y3="-2.7644"
                        z3="0.6174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08440000000002</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/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7,9H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,6,5,4,3,8,1,2/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/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-22783.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=000078052.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078052</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 12 12 12 12 12 12 12 12 1 1 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="26">15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 1 1 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="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 26 8 4 6 8 11 5 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3549 0.9809 1.2257 1.5398 1.5392 1.5205 1.0987 1.535 1.0973 1.0978 1.5305 1.0968 1.0975 1.5233 1.0966 1.097 1.5207 1.0963 1.0964 1.0946 1.0947 1.0943 1.0944 1.0945 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">8 4 4 4 6 6 8 3 3 3 5 5 12 4 4 4 7 7 14 3 3 3 9 9 16 5 5 5 10 10 18 1 1 2 6 6 6 20 20 21 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 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 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">26 6 8 11 8 11 11 5 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">111.9297 110.6139 111.7603 107.4742 111.6722 107.7519 107.3378 115.0987 109.1701 109.0871 108.4314 108.2209 106.489 115.8254 109.3454 108.2774 107.8686 108.8308 106.2858 112.8065 109.4544 110.0208 108.7118 108.647 107.0248 113.5742 109.2346 109.1675 109.0737 108.7392 106.8323 122.7306 114.1274 123.142 110.9774 110.0069 111.6384 107.9998 108.4526 107.6334 110.3427 110.8663 110.9025 108.1821 108.1573 108.2922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">26 26 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">2 3 5 12 13 5 12 13 5 12 13 9 16 17 9 16 17 9 16 17 1 2 1 2 1 2 7 14 15 7 14 15 7 14 15 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-0.0196 -179.9569 176.7494 54.5766 -61.4171 -58.1525 179.6747 63.6809 59.3671 -62.8058 -178.7995 -177.3514 -56.1789 61.1562 57.5006 178.6732 -63.9917 -60.1399 61.0327 178.3678 118.3262 -61.6109 -117.1646 62.8984 0.7246 -179.2124 177.0363 54.9503 -60.4511 -60.3942 177.5198 62.1184 54.7361 -67.3499 177.2487 176.5775 -61.4259 55.0598 -60.5554 61.4412 177.927 54.3579 176.3545 -67.1597 56.6579 176.1173 -64.4591 -64.9358 54.5235 173.9472 178.9253 -61.6154 57.8083 179.9567 60.1231 -60.2174 57.8708 -61.9627 177.6968 -58.2868 -178.1204 61.5391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4278 NPrTT= 21168 LenC2= 4043 LenP2D= 14019.</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= 132 RedAO= T EigKep= 2.12D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 143</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="72">0.00227 0.00269 0.00282 0.00318 0.00424 0.00471 0.00493 0.02279 0.03336 0.03486 0.03532 0.03558 0.03981 0.04118 0.04657 0.04753 0.04812 0.04827 0.04874 0.05513 0.05545 0.05592 0.05611 0.05779 0.08334 0.08434 0.08472 0.08537 0.12161 0.12259 0.12272 0.12352 0.14834 0.15979 0.15992 0.16000 0.16011 0.16031 0.16276 0.16676 0.17797 0.21121 0.21680 0.21877 0.21981 0.22545 0.24434 0.28190 0.28485 0.29026 0.29378 0.30152 0.30238 0.31673 0.33176 0.33866 0.33939 0.33980 0.34015 0.34059 0.34062 0.34088 0.34203 0.34269 0.34285 0.34294 0.34303 0.34322 0.34927 0.39339 0.50887 0.83655</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11051635D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00189797 0.00000197 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000161 0.00000057 0.00000057</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">2.65529 1.88413 2.36656 2.93996 2.94155 2.87449 2.08975 2.91906 2.09499 2.09384 2.92116 2.09622 2.09712 2.91581 2.09312 2.09212 2.91719 2.09556 2.09648 2.08986 2.08821 2.08921 2.08898 2.09061 2.09084 1.90173 1.93998 1.91239 1.91096 1.91012 1.90893 1.88048 1.99352 1.87960 1.89519 1.90787 1.91527 1.86806 1.96584 1.91552 1.91311 1.90131 1.90867 1.85611 1.98769 1.87751 1.89318 1.91337 1.91971 1.86822 1.97017 1.90409 1.90626 1.91260 1.91181 1.85536 2.11849 1.96053 2.20417 1.94146 1.93338 1.94593 1.88364 1.88045 1.87620 1.94589 1.93677 1.93749 1.88121 1.88160 1.87813 -0.00015 3.14008 3.06477 0.94225 -1.07486 -1.10504 3.05562 1.03851 0.95384 -1.16869 3.09739 -3.06076 -0.93652 1.07865 1.10772 -3.05122 -1.03606 -0.94863 1.17561 -3.09241 2.07735 -1.06568 -2.07450 1.06565 -0.00044 3.13972 -3.09167 1.06999 -0.96245 -0.98479 -3.10631 1.14443 1.05892 -1.06261 -3.09505 -3.13704 -1.00631 1.01488 -1.00746 1.12326 -3.13873 1.01442 -3.13804 -1.11684 0.99900 3.09407 -1.10048 -1.10525 0.98981 3.07845 3.12821 -1.05991 1.02872 3.13985 1.04262 -1.04513 1.01392 -1.08331 3.11213 -1.01519 -3.11242 1.08302</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">0.00010 0.00001 -0.00008 0.00003 -0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00000 0.00003 0.00003 0.00006 0.00003 0.00002 0.00005 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">0.00039 -0.00002 -0.00024 -0.00003 -0.00012 -0.00009 0.00015 0.00003 0.00003 0.00013 0.00001 0.00009 0.00010 0.00014 0.00002 0.00008 0.00006 0.00007 0.00008 0.00008 0.00008 0.00005 0.00007 0.00003 0.00004 0.00004 -0.00014 -0.00002 -0.00013 0.00017 -0.00011 0.00025 0.00004 -0.00021 0.00027 0.00000 -0.00002 -0.00009 0.00002 -0.00008 0.00003 0.00006 0.00001 -0.00003 0.00004 -0.00015 0.00021 -0.00008 0.00001 -0.00003 -0.00007 0.00001 0.00011 0.00002 -0.00003 -0.00004 0.00020 -0.00039 0.00020 0.00001 0.00011 0.00001 -0.00006 0.00002 -0.00010 -0.00009 0.00008 0.00010 -0.00001 -0.00006 -0.00003 0.00024 0.00019 0.00044 0.00057 0.00065 0.00055 0.00068 0.00075 0.00076 0.00089 0.00097 0.00084 0.00066 0.00064 0.00084 0.00066 0.00064 0.00051 0.00033 0.00032 -0.00101 -0.00107 -0.00108 -0.00114 -0.00098 -0.00104 0.00041 0.00039 0.00046 0.00017 0.00014 0.00022 0.00005 0.00002 0.00010 0.00127 0.00126 0.00128 0.00122 0.00121 0.00122 0.00122 0.00120 0.00122 0.00056 0.00056 0.00052 0.00079 0.00079 0.00075 0.00088 0.00087 0.00083 0.00035 0.00037 0.00028 0.00037 0.00038 0.00030 0.00042 0.00043 0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">0.00009 0.00004 -0.00001 0.00019 -0.00001 0.00016 -0.00005 0.00007 0.00010 0.00000 -0.00002 0.00004 0.00002 0.00006 0.00009 0.00000 0.00011 0.00005 0.00003 0.00003 0.00003 0.00005 0.00006 0.00003 0.00004 0.00032 0.00009 -0.00002 -0.00007 0.00008 0.00012 -0.00021 0.00015 0.00001 -0.00003 0.00003 -0.00008 -0.00009 -0.00004 0.00009 0.00001 -0.00001 0.00005 -0.00010 -0.00005 0.00020 0.00003 0.00003 -0.00020 -0.00002 0.00004 0.00005 0.00002 -0.00004 -0.00002 -0.00005 0.00002 -0.00009 0.00007 -0.00001 -0.00002 -0.00006 0.00003 0.00005 0.00002 0.00010 -0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00007 0.00022 0.00066 0.00052 0.00064 0.00080 0.00066 0.00078 0.00050 0.00036 0.00047 -0.00100 -0.00084 -0.00074 -0.00108 -0.00092 -0.00082 -0.00095 -0.00079 -0.00069 -0.00196 -0.00180 -0.00182 -0.00166 -0.00174 -0.00159 -0.00025 -0.00027 -0.00021 -0.00012 -0.00014 -0.00008 -0.00026 -0.00028 -0.00021 0.00005 0.00006 0.00004 0.00013 0.00013 0.00012 0.00004 0.00004 0.00002 0.00052 0.00053 0.00051 0.00027 0.00028 0.00026 0.00039 0.00040 0.00037 0.00049 0.00044 0.00049 0.00043 0.00038 0.00043 0.00053 0.00048 0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">0.00049 0.00002 -0.00026 0.00015 -0.00013 0.00007 0.00009 0.00011 0.00013 0.00014 -0.00001 0.00013 0.00013 0.00020 0.00011 0.00008 0.00017 0.00011 0.00011 0.00010 0.00011 0.00010 0.00012 0.00006 0.00008 0.00035 -0.00005 -0.00004 -0.00020 0.00025 0.00001 0.00004 0.00018 -0.00020 0.00024 0.00003 -0.00010 -0.00018 -0.00003 0.00000 0.00003 0.00005 0.00007 -0.00013 0.00000 0.00005 0.00024 -0.00005 -0.00019 -0.00005 -0.00004 0.00006 0.00013 -0.00002 -0.00005 -0.00009 0.00021 -0.00048 0.00027 0.00000 0.00008 -0.00005 -0.00004 0.00007 -0.00007 0.00001 0.00006 0.00005 -0.00001 -0.00008 -0.00003 0.00031 0.00041 0.00111 0.00109 0.00128 0.00135 0.00134 0.00153 0.00126 0.00124 0.00144 -0.00016 -0.00019 -0.00010 -0.00024 -0.00027 -0.00018 -0.00043 -0.00046 -0.00037 -0.00296 -0.00287 -0.00290 -0.00280 -0.00273 -0.00263 0.00016 0.00011 0.00025 0.00005 0.00000 0.00014 -0.00021 -0.00025 -0.00011 0.00132 0.00132 0.00132 0.00135 0.00134 0.00134 0.00125 0.00125 0.00125 0.00109 0.00110 0.00103 0.00106 0.00107 0.00100 0.00126 0.00127 0.00120 0.00084 0.00081 0.00078 0.00080 0.00077 0.00074 0.00095 0.00091 0.00088</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">2.65578 1.88415 2.36630 2.94012 2.94142 2.87456 2.08985 2.91916 2.09512 2.09398 2.92114 2.09636 2.09725 2.91601 2.09322 2.09219 2.91736 2.09568 2.09659 2.08996 2.08833 2.08931 2.08911 2.09067 2.09092 1.90209 1.93993 1.91235 1.91076 1.91036 1.90894 1.88052 1.99371 1.87940 1.89543 1.90790 1.91517 1.86788 1.96582 1.91553 1.91314 1.90136 1.90874 1.85598 1.98769 1.87755 1.89343 1.91333 1.91953 1.86817 1.97013 1.90415 1.90639 1.91258 1.91176 1.85527 2.11870 1.96004 2.20444 1.94146 1.93347 1.94588 1.88360 1.88053 1.87613 1.94590 1.93683 1.93754 1.88120 1.88152 1.87810 0.00016 3.14048 3.06588 0.94334 -1.07358 -1.10369 3.05696 1.04004 0.95510 -1.16744 3.09882 -3.06092 -0.93671 1.07855 1.10749 -3.05149 -1.03623 -0.94906 1.17515 -3.09278 2.07439 -1.06855 -2.07740 1.06285 -0.00316 3.13709 -3.09151 1.07011 -0.96220 -0.98474 -3.10631 1.14457 1.05871 -1.06286 -3.09516 -3.13571 -1.00500 1.01620 -1.00612 1.12460 -3.13739 1.01568 -3.13679 -1.11559 1.00009 3.09516 -1.09945 -1.10419 0.99088 3.07945 3.12947 -1.05864 1.02993 3.14069 1.04343 -1.04435 1.01472 -1.08254 3.11286 -1.01425 -3.11151 1.08390</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">0.000095 0.000019 0.008215 0.001898</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">-2.489939e-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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 26 8 4 6 8 11 5 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4051 0.997 1.2523 1.5558 1.5566 1.5211 1.1059 1.5447 1.1086 1.108 1.5458 1.1093 1.1097 1.543 1.1076 1.1071 1.5437 1.1089 1.1094 1.1059 1.105 1.1056 1.1054 1.1063 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">8 4 4 4 6 6 8 3 3 3 5 5 12 4 4 4 7 7 14 3 3 3 9 9 16 5 5 5 10 10 18 1 1 2 6 6 6 20 20 21 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 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 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">26 6 8 11 8 11 11 5 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">108.9612 111.1529 109.5719 109.4901 109.4416 109.3735 107.7434 114.2205 107.6932 108.5866 109.3128 109.7369 107.0321 112.6346 109.7513 109.6129 108.937 109.3589 106.3475 113.8863 107.5731 108.4714 109.6282 109.9914 107.041 112.8824 109.0961 109.2208 109.5842 109.5384 106.3042 121.3806 112.3298 126.2895 111.2374 110.7748 111.4935 107.9245 107.7421 107.4983 111.4912 110.9687 111.01 107.7854 107.8076 107.609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">26 26 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">2 3 5 12 13 5 12 13 5 12 13 9 16 17 9 16 17 9 16 17 1 2 1 2 1 2 7 14 15 7 14 15 7 14 15 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-0.0088 179.9133 175.5985 53.9868 -61.5852 -63.3142 175.0741 59.5021 54.6509 -66.9608 177.4673 -175.3684 -53.6586 61.802 63.4679 -174.8223 -59.3617 -54.3523 67.3575 -177.1819 119.0235 -61.0589 -118.8604 61.0572 -0.025 179.8926 -177.1396 61.3062 -55.1443 -56.4242 -177.9784 65.5711 60.6714 -60.8828 -177.3333 -179.7391 -57.6575 58.1486 -57.7234 64.3581 -179.8358 58.1222 -179.7962 -63.9902 57.2388 177.2769 -63.0529 -63.3262 56.712 176.3821 179.2332 -60.7286 58.9415 179.8999 59.7377 -59.8816 58.0931 -62.0691 178.3116 -58.1663 -178.3285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.2508"
                                 y3="-1.8467"
                                 z3="0.9194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.1731"
                                 y3="-1.3509"
                                 z3="-1.2901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.8334"
                                 y3="0.4476"
                                 z3="0.2917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.5341"
                                 y3="0.9421"
                                 z3="-0.2148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.7401" y3="0.1182" z3="0.2574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9572"
                                 y3="1.3904"
                                 z3="-0.1745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.1007"
                                 y3="0.5523"
                                 z3="-0.2928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1005"
                                 y3="-0.9914"
                                 z3="-0.1206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.3268"
                                 y3="0.9829"
                                 z3="0.3534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.2669"
                                 y3="-0.2444"
                                 z3="0.2708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.8078"
                                 y3="0.4742"
                                 z3="1.3898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.6802"
                                 y3="1.9830"
                                 z3="0.1004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.5301"
                                 y3="0.9466"
                                 z3="-1.3126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.5887"
                                 y3="-0.9343"
                                 z3="-0.0113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.7735"
                                 y3="0.1542"
                                 z3="1.3538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.7402"
                                 y3="2.4115"
                                 z3="0.1615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.9967"
                                 y3="1.4145"
                                 z3="-1.2705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.0959"
                                 y3="0.4565"
                                 z3="-1.3849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.2579"
                                 y3="1.6138"
                                 z3="-0.0679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.3250"
                                 y3="0.9282"
                                 z3="1.4466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.0785"
                                 y3="1.7198"
                                 z3="0.0528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.6387"
                                 y3="0.0112"
                                 z3="-0.0415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.2105"
                                 y3="0.1079"
                                 z3="-0.1572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.1617"
                                 y3="-1.3083"
                                 z3="0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.3243"
                                 y3="-0.1363"
                                 z3="1.3585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.4207"
                                 y3="-2.7644"
                                 z3="0.6174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7,9H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,6,5,4,3,8,1,2/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.265777 0.000000 2.414962 2.419109 0.000000 3.499955 3.054284 1.539847 0.000000 3.639307 3.611059 2.594722 1.534998 0.000000 3.489188 3.061716 1.539201 2.531634 3.933835 0.000000 5.114703 4.783528 3.978661 2.597203 1.530489 5.128232 0.000000 1.354890 1.225660 1.520544 2.533617 3.072963 2.531761 4.479145 0.000000 3.554823 3.575771 2.550960 3.902700 5.141050 1.523331 6.474237 3.013129 0.000000 5.782133 5.766659 5.147073 3.946820 2.552719 6.450603 1.520657 5.433248 7.692683 0.000000 2.409170 3.262867 1.098720 2.143447 2.810847 2.146527 4.256009 2.124845 2.770968 5.246058 0.000000 4.366477 4.059938 2.164494 1.097346 2.150701 2.717098 2.839072 3.473728 4.137663 4.225490 2.480559 0.000000 3.994490 2.860053 2.163773 1.097817 2.148312 2.771081 2.793465 2.799208 4.201494 4.229576 3.052229 1.758756 0.000000 3.124330 3.071876 2.805000 2.162052 1.096758 4.243144 2.139010 2.692026 5.288743 2.779982 3.112903 3.057530 2.520278 0.000000 3.652218 4.235326 2.830206 2.148815 1.097499 4.216873 2.152030 3.427263 5.263136 2.747511 2.601308 2.472008 3.046905 1.755700 0.000000 4.352722 4.072395 2.167058 2.733711 4.169042 1.096645 5.205509 3.473978 2.143601 6.568942 2.476130 2.458797 3.077851 4.722903 4.343164 0.000000 3.998431 2.885505 2.174542 2.782555 4.240112 1.096976 5.261442 2.813148 2.143011 6.660348 3.061837 3.060776 2.570101 4.467386 4.763372 1.763640 0.000000 5.432157 4.636814 4.272056 2.857929 2.156337 5.279305 1.096304 4.615695 6.674568 2.145657 4.789379 3.220547 2.613189 2.468350 3.056240 5.440702 5.183187 0.000000 5.768726 5.469642 4.269434 2.809243 2.155541 5.220971 1.096391 5.077942 6.628258 2.141426 4.466933 2.609439 3.071698 3.046678 2.520934 5.066552 5.394144 1.760703 0.000000 3.504328 4.161069 2.787982 4.201559 5.265504 2.170823 6.667566 3.330072 1.094569 7.771386 2.558444 4.355053 4.740814 5.453332 5.157750 2.522549 3.063250 7.033338 6.789575 0.000000 4.633228 4.435530 3.493743 4.685350 6.038467 2.158723 7.281717 4.031024 1.094730 8.576206 3.746541 4.766211 4.868403 6.258235 6.195935 2.440883 2.485603 7.425289 7.338158 1.771178 0.000000 3.174459 3.081153 2.858527 4.278886 5.388161 2.178835 6.765756 2.730187 1.094271 7.915894 3.205773 4.749845 4.457529 5.312306 5.590995 3.067075 2.485127 6.881704 7.080404 1.775877 1.766814 0.000000 6.835783 6.645443 6.070061 4.750571 3.495093 7.281554 2.160355 6.406132 8.597199 1.094386 6.224734 4.909784 4.893313 3.771592 3.754761 7.329418 7.408804 2.469879 2.467459 8.723521 9.430156 8.850485 0.000000 5.510419 5.497409 5.300885 4.276317 2.819200 6.690919 2.167009 5.274071 7.837584 1.094483 5.450223 4.791408 4.482510 2.600477 3.094826 6.977463 6.859119 2.504105 3.060458 7.939853 8.778984 7.911598 1.772875 0.000000 5.848078 6.221876 5.299139 4.243093 2.820511 6.643654 2.167524 5.687476 7.797574 1.094565 5.168379 4.399285 4.764809 3.161750 2.567293 6.685974 7.019378 3.063759 2.496933 7.723517 8.703850 8.086478 1.772662 1.774252 0.000000 0.980940 2.387016 3.281455 4.272229 4.292976 4.263485 5.680847 1.946972 4.212502 6.230516 3.385377 5.217171 4.615413 3.577851 4.389012 5.205753 4.621596 5.897718 6.444189 4.236653 5.243160 3.613534 7.267938 5.798360 6.360909 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1264462 0.6135555 0.5367612</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            size="132">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  H  1S|2S|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|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">1.13230 0.85941 0.95355 0.86381 1.25306 1.02605 1.19715 0.49718 0.21312 0.39833 1.13248 0.85921 0.97383 0.83529 1.02762 1.28323 1.08988 0.37261 0.42107 0.22955 1.17427 0.81406 0.72790 0.56796 0.88252 0.83867 0.92964 0.00980 0.01593 0.12100 1.17427 0.81417 0.72427 0.63288 0.85058 0.89907 0.92255 0.04765 0.17672 0.19032 1.17426 0.81420 0.72493 0.60617 0.86607 0.90117 0.90883 0.03098 0.16189 0.16300 1.17426 0.81423 0.72540 0.61613 0.85771 0.89065 0.92550 0.04833 0.17319 0.19018 1.17425 0.81426 0.72587 0.59172 0.86153 0.90395 0.91063 0.04963 0.15746 0.17958 1.17461 0.81387 0.80924 0.24766 0.72091 0.90373 0.83070 0.18952 0.11731 0.07828 1.17420 0.81432 0.72500 0.68203 0.88383 0.92455 0.91984 0.14886 0.22188 0.21304 1.17422 0.81434 0.72677 0.67065 0.89628 0.91062 0.91666 0.17337 0.20077 0.21433 0.51648 0.26170 0.51782 0.27803 0.51529 0.26728 0.52024 0.27421 0.51837 0.29310 0.51828 0.27032 0.51595 0.25559 0.51891 0.27600 0.51935 0.28570 0.51508 0.26916 0.51516 0.26516 0.51634 0.25389 0.51569 0.26532 0.51536 0.27153 0.51546 0.27284 0.47866 0.14748</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1585 0.4789 1.4154</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5026</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.8305 -56.8005 -68.2751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5211 -1.9573 -2.2197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4715 5.5015 -5.9731 0.5211 -1.9573 -2.2197</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.3040 -34.7772 -0.3768 -15.8196 -2.8517 -2.7622 2.3625 5.5221 6.0535 5.0741</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2258.6760 -422.1087 -222.6660 36.1345 -2.6749 57.7100 -13.6302 0.2482 2.1969 -440.7464 -418.8490 -136.6353 -2.1733 -8.9148 -2.1164</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="-1.261037"
                                 y3="-1.87295"
                                 z3="0.923663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.221873"
                                 y3="-1.384141"
                                 z3="-1.34235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.830702"
                                 y3="0.435477"
                                 z3="0.292592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.549821"
                                 y3="0.89102"
                                 z3="-0.261513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.747318"
                                 y3="0.072717"
                                 z3="0.269968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.971023"
                                 y3="1.37348"
                                 z3="-0.200181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.104951"
                                 y3="0.600057"
                                 z3="-0.247985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.11612"
                                 y3="-0.988814"
                                 z3="-0.15877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.353209"
                                 y3="1.046782"
                                 z3="0.402824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.305437"
                                 y3="-0.217706"
                                 z3="0.274641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.804177"
                                 y3="0.439742"
                                 z3="1.398115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.685915"
                                 y3="1.957624"
                                 z3="0.008436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.52148"
                                 y3="0.837314"
                                 z3="-1.36786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.6367"
                                 y3="-0.990128"
                                 z3="-0.027711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.745837"
                                 y3="0.088084"
                                 z3="1.37961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.6868"
                                 y3="2.411513"
                                 z3="0.061637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.017516"
                                 y3="1.318665"
                                 z3="-1.304945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.100333"
                                 y3="0.586306"
                                 z3="-1.356816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.221807"
                                 y3="1.662336"
                                 z3="0.049833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.326716"
                                 y3="1.082299"
                                 z3="1.50784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.112712"
                                 y3="1.771303"
                                 z3="0.057384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.696468"
                                 y3="0.038564"
                                 z3="0.106288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.263195"
                                 y3="0.177503"
                                 z3="-0.110731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.227846"
                                 y3="-1.276922"
                                 z3="-0.035116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.350092"
                                 y3="-0.19461"
                                 z3="1.379922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.447178"
                                 y3="-2.787316"
                                 z3="0.572426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7,9H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,6,5,4,3,8,1,2/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.318466 0.000000 2.431516 2.477308 0.000000 3.510467 3.079523 1.555762 0.000000 3.641859 3.679415 2.603516 1.544698 0.000000 3.508049 3.077376 1.556601 2.567329 3.967251 0.000000 5.152705 4.884268 3.976012 2.571679 1.545810 5.134781 0.000000 1.405119 1.252329 1.521116 2.513899 3.083819 2.512570 4.511087 0.000000 3.629502 3.673909 2.597861 3.962227 5.194403 1.542979 6.506223 3.076297 0.000000 5.843518 5.875916 5.177538 3.952390 2.574556 6.492401 1.543711 5.493244 7.763389 0.000000 2.404656 3.318308 1.105850 2.188910 2.813814 2.188138 4.244599 2.135877 2.802975 5.272816 0.000000 4.393354 4.078194 2.167442 1.108620 2.178957 2.728381 2.785763 3.457858 4.159290 4.231296 2.540777 0.000000 3.971646 2.823967 2.178754 1.108012 2.183979 2.804196 2.825726 2.734662 4.265256 4.257840 3.092903 1.782224 0.000000 3.175117 3.170956 2.867580 2.185106 1.109273 4.316486 2.175539 2.755938 5.406806 2.794675 3.167868 3.097506 2.525719 0.000000 3.618679 4.287635 2.817951 2.183677 1.109749 4.238281 2.181369 3.423027 5.279534 2.804642 2.574214 2.549261 3.099836 1.776232 0.000000 4.391012 4.073613 2.165863 2.723747 4.160112 1.107630 5.132067 3.454921 2.180784 6.547142 2.540292 2.416324 3.065626 4.756553 4.349526 0.000000 3.965521 2.817730 2.177308 2.804077 4.266932 1.107100 5.279509 2.729595 2.185056 6.695913 3.090507 3.072747 2.584987 4.507232 4.783721 1.780797 0.000000 5.501825 4.750193 4.265716 2.792428 2.177349 5.260808 1.108925 4.657767 6.704967 2.181825 4.780829 3.094163 2.591064 2.528613 3.093688 5.316017 5.170244 0.000000 5.775613 5.564663 4.241102 2.798459 2.179327 5.206863 1.109408 5.088193 6.613194 2.181594 4.418273 2.553362 3.159474 3.090977 2.534770 4.965463 5.422548 1.775178 0.000000 3.652641 4.317090 2.850489 4.265528 5.319530 2.200006 6.684445 3.457431 1.105904 7.839678 2.605402 4.372140 4.810226 5.593600 5.170657 2.558835 3.111532 7.054022 6.733897 0.000000 4.707766 4.502558 3.551245 4.755607 6.104943 2.193498 7.318450 4.079771 1.105036 8.652663 3.810121 4.802492 4.937549 6.378752 6.237315 2.508971 2.539817 7.445280 7.335332 1.787831 0.000000 3.202079 3.200978 2.899114 4.346599 5.446353 2.202972 6.833746 2.789975 1.105560 8.007777 3.192978 4.785148 4.538965 5.433125 5.589498 3.109927 2.539512 6.974038 7.106500 1.786182 1.782704 0.000000 6.916642 6.783194 6.112676 4.769459 3.537980 7.332958 2.203500 6.485234 8.675356 1.105442 6.257666 4.912691 4.949706 3.810738 3.821115 7.302256 7.465731 2.529391 2.529383 8.787775 9.511892 8.963368 0.000000 5.603779 5.605336 5.350571 4.275406 2.840356 6.743726 2.197558 5.353154 7.941271 1.106304 5.506572 4.796818 4.470274 2.606979 3.166237 6.971151 6.881430 2.547507 3.107824 8.063376 8.880604 8.034006 1.786902 0.000000 5.874502 6.314471 5.331034 4.279598 2.842164 6.701650 2.198171 5.733917 7.863626 1.106424 5.193189 4.465342 4.824255 3.158603 2.619553 6.706252 7.074245 3.108288 2.547628 7.783330 8.788229 8.150070 1.787252 1.785687 0.000000 0.997037 2.384540 3.293136 4.267741 4.298381 4.264219 5.733171 1.969482 4.285094 6.307468 3.392510 5.232842 4.558319 3.619442 4.372050 5.229355 4.550702 5.981903 6.470852 4.402452 5.305784 3.641729 7.367901 5.903922 6.401759 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0664228 0.6021123 0.5281098</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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4278 NPrTT= 21168 LenC2= 4040 LenP2D= 13965.</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= 132 RedAO= T EigKep= 2.29D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26.</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">-463.966487838893</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.083189003020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116701164127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.183451346597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100262343577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.397046193655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.786405152942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.216684516411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.819638322756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.298940373128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082255856717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301487657017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002547283889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301672443547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184786529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301686780667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014337120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301763577863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076797197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301763024522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000553342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301763754556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000730035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301763762550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301763771449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301763772081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301763772093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.301763772107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-464.301763772</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.624983985170e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.194655886173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.120219453582e+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=39779741.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72458 IEndB=       72458 NGot=   402653184 MDV=   364049696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049696 LenY=   364031831</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=   8778 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">6.23690843e-02 1.88408197e-01 5.56870868e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 6 6 6 6 6 6 6 6 1 1 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">-0.000916262 -0.005987920 0.032613731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003572105 -0.017042273 -0.042299451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004774852 0.004255586 0.013253372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008825280 -0.003421481 -0.008685235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002886662 -0.003764203 0.004773003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003317994 -0.004334512 -0.003542942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005917540 0.005830397 -0.002544602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006881800 0.034635336 0.004959133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004219072 0.002132567 0.000831103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789790 -0.001459585 0.000640447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000894820 -0.001126245 0.006540194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001961467 0.006845472 0.002580848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001987031 0.000445355 -0.007502845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001720125 -0.008350934 -0.001365389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000994271 -0.001166633 0.008694907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004860885 0.005206076 0.002193689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002602232 -0.000261162 -0.006850290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000756475 0.000810794 -0.008217493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000599278 0.008872717 0.000192488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001127892 -0.001167453 0.007304931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006159144 0.003619107 -0.001180046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002414004 -0.006334253 -0.001830272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007131529 0.000884570 -0.001805647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346558 -0.007651499 -0.000641586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001157049 -0.000360303 0.007484466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002112932 -0.011109522 -0.005596514</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042299451</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008842341</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308805522167</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308817778295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012256128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308815037570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002740725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308818059353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003021783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308818180152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308818182391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308818182764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308818182770</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">-464.308818183</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.619280043401e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.182396698999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.062656609627e+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=39779741.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72458 IEndB=       72458 NGot=   402653184 MDV=   364049696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049696 LenY=   364031831</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-18.809350 -18.763706 -10.032178 -9.917936 -9.900558 -9.897525 -9.889545 -9.889220 -9.884426 -9.879528 -1.013306 -0.932427 -0.747916 -0.708109 -0.665070 -0.626441 -0.581997 -0.550061 -0.513947 -0.506406 -0.458259 -0.418145 -0.410673 -0.405269 -0.381482 -0.378192 -0.365148 -0.358239 -0.350357 -0.331071 -0.327411 -0.316863 -0.301064 -0.298210 -0.293500 -0.284121 -0.277176 -0.274779 -0.268266 -0.229776 -0.049727 0.038698 0.085416 0.089430 0.096943 0.108488 0.116693 0.124051 0.136384 0.146651 0.148334 0.155505 0.161432 0.166352 0.175237 0.181133 0.186635 0.189825 0.196260 0.199132 0.207947 0.212750 0.232797 0.237568 0.246503 0.253650 0.272398 0.284230 0.285943 0.295459 0.303711 0.313306 0.321040 0.349032 0.366557 0.374299 0.381604 0.386854 0.413444 0.427858 0.442707 0.459497 0.484034 0.492718 0.501607 0.503909 0.519751 0.530736 0.563598 0.609157 0.673027 0.694808 0.713694 0.746336 0.816078 0.825853 0.833150 0.869014 0.898830 0.933532 0.965258 0.974237 1.008637 1.012859 1.019728 1.036101 1.066755 1.080023 1.085063 1.095489 1.113422 1.136724 1.171898 1.181884 1.194931 1.204184 1.254390 1.276122 1.356821 1.502734 1.644484 1.714731 22.397322 22.521656 22.569063 22.606430 22.640865 22.655117 22.671404 22.683615 41.462711 41.544349</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">29.116042 29.117069 15.957091 15.957035 15.958280 15.957618 15.959025 15.957819 15.957330 15.957680 2.509131 2.857269 1.384461 1.348870 1.385331 1.535702 1.569954 1.418057 1.262041 1.626542 1.196744 1.144653 1.890768 1.378272 1.178656 1.094497 1.263855 1.336772 1.374410 1.724471 1.286373 1.205763 1.300446 1.153894 1.158969 1.202394 1.158608 1.973136 1.751573 2.397404 2.320752 1.536402 1.105615 0.976979 1.106295 1.005344 1.160638 1.667495 1.225771 1.138078 0.840258 1.768325 1.099816 1.206972 1.049713 1.050679 1.211447 1.240948 1.222419 1.144869 1.282430 1.312959 1.300580 1.387749 1.403919 1.679762 1.261145 1.255201 1.447338 1.817406 1.536118 1.566911 1.577077 1.491496 1.699070 1.764669 1.746353 1.698531 2.618998 1.939816 2.142773 1.898574 2.591037 2.594627 2.009668 2.409361 2.159599 1.950552 1.991924 2.564159 2.287032 2.204418 2.123888 2.545103 3.068494 2.722010 2.788527 3.100324 3.094135 2.898883 3.098168 2.791494 2.927278 2.894437 2.644649 2.929265 2.921537 2.528101 2.584361 2.621385 2.702209 2.625019 2.614254 2.559771 2.688470 2.637970 2.670074 2.689856 2.707955 2.902448 4.764343 5.220851 57.406678 57.410027 57.412845 57.409192 57.396654 57.383646 57.377884 57.371977 105.853502 105.841371</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.619280043401D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT706.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T14:54:43.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.393954 -0.224762 -0.081756 -0.432475 -0.351504 -0.415572 -0.368887 0.114184 -0.707542 -0.698011 0.221822 0.204152 0.217438 0.205556 0.188528 0.211403 0.228466 0.205090 0.194954 0.215766 0.219685 0.229762 0.218992 0.213104 0.211692 0.373868</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.89752 -9.88955 -9.88922 -9.88443 -9.87953 -1.01331 -0.93243 -0.74792 -0.70811 -0.66507 -0.62644 -0.58200 -0.55006 -0.51395 -0.50641 -0.45826 -0.41814 -0.41067 -0.40527 -0.38148 -0.37819 -0.36515 -0.35824 -0.35036 -0.33107 -0.32741 -0.31686 -0.30106 -0.29821 -0.29350 -0.28412 -0.27718 -0.27478 -0.26827 -0.22978</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.04973 0.03870 0.08542 0.08943 0.09694 0.10849 0.11669 0.12405 0.13638 0.14665 0.14833 0.15550 0.16143 0.16635 0.17524 0.18113 0.18664 0.18983 0.19626 0.19913 0.20795 0.21275 0.23280 0.23757 0.24650 0.25365 0.27240 0.28423 0.28594 0.29546 0.30371 0.31331 0.32104 0.34903 0.36656 0.37430 0.38160 0.38685 0.41344 0.42786 0.44271 0.45950 0.48403 0.49272 0.50161 0.50391 0.51975 0.53074 0.56360 0.60916 0.67303 0.69481 0.71369 0.74634 0.81608 0.82585 0.83315 0.86901 0.89883 0.93353 0.96526 0.97424 1.00864 1.01286 1.01973 1.03610 1.06675 1.08002 1.08506 1.09549 1.11342 1.13672 1.17190 1.18188 1.19493 1.20418 1.25439 1.27612 1.35682 1.50273 1.64448 1.71473 22.39732 22.52166 22.56906 22.60643 22.64087 22.65512 22.67140 22.68362 41.46271 41.54435</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-18.80935 -18.76371 -10.03218 -9.91794 -9.90056 -9.89752 -9.88955 -9.88922 -9.88443 -9.87953 -1.01331 -0.93243 -0.74792 -0.70811 -0.66507 -0.62644 -0.58200 -0.55006 -0.51395 -0.50641 -0.45826 -0.41814 -0.41067 -0.40527 -0.38148 -0.37819 -0.36515 -0.35824 -0.35036 -0.33107 -0.32741 -0.31686 -0.30106 -0.29821 -0.29350 -0.28412 -0.27718 -0.27478 -0.26827 -0.22978 -0.04973 0.03870 0.08542 0.08943 0.09694 0.10849 0.11669 0.12405 0.13638 0.14665 0.14833 0.15550 0.16143 0.16635 0.17524 0.18113 0.18664 0.18983 0.19626 0.19913 0.20795 0.21275 0.23280 0.23757 0.24650 0.25365 0.27240 0.28423 0.28594 0.29546 0.30371 0.31331 0.32104 0.34903 0.36656 0.37430 0.38160 0.38685 0.41344 0.42786 0.44271 0.45950 0.48403 0.49272 0.50161 0.50391 0.51975 0.53074 0.56360 0.60916 0.67303 0.69481 0.71369 0.74634 0.81608 0.82585 0.83315 0.86901 0.89883 0.93353 0.96526 0.97424 1.00864 1.01286 1.01973 1.03610 1.06675 1.08002 1.08506 1.09549 1.11342 1.13672 1.17190 1.18188 1.19493 1.20418 1.25439 1.27612 1.35682 1.50273 1.64448 1.71473 22.39732 22.52166 22.56906 22.60643 22.64087 22.65512 22.67140 22.68362 41.46271 41.54435</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="132">0.58054 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09664 0.08746 0.00949 -0.00379 -0.00444 0.01180 0.01282 0.00122 -0.00068 0.00420 -0.00168 -0.00535 0.02829 0.02382 0.00137 -0.01415 -0.01159 0.00587 0.02399 -0.02640 -0.00682 0.00579 0.01582 0.00854 -0.00161 -0.00927 0.00027 -0.00006 0.00012 -0.00655 -0.00003 0.05167 0.00462 0.00172 -0.00088 0.00129 0.00558 -0.01545 0.00080 0.01123 0.00152 -0.02558 -0.00856 0.00190 0.00420 0.00413 0.00524 0.00678 -0.00721 -0.00021 -0.00172 0.00808 -0.01076 0.01025 0.00953 0.01046 0.00203 -0.00430 0.01279 -0.01439 -0.00784 0.00599 -0.00466 -0.00643 -0.00425 -0.00668 -0.00720 -0.00776 -0.00292 -0.00549 0.00702 -0.00455 0.00368 0.00925 0.00184 -0.00896 0.00404 -0.00407 0.00065 -0.00682 -0.00226 -0.00187 0.00879 -0.01545 -0.02598 -0.01354 0.00711 0.01675 0.01327 -0.01707 0.00912 -0.01509 -0.02102 -0.00956 0.00324 0.02707 -0.00922 0.00562 -0.00120 0.00271 -0.01261 0.01164 0.00814 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-0.02556 0.01461 -0.02217 -0.03208 -0.01441 0.00485 0.04131 -0.01394 0.00885 -0.00203 0.00520 -0.02048 0.01904 0.01340 -0.01426 0.02404 -0.01209 -0.01232 0.01546 -0.00980 -0.02910 0.14888 0.18235 0.00051 0.00038 -0.00003 -0.00006 0.00019 -0.00010 0.00013 -0.00020 1.71623 -0.78333 0.00882 -0.00012 0.00018 -0.00017 0.00003 0.00004 0.00013 0.00001 0.00004 0.00002 0.36802 -0.33721 -0.03834 0.01514 0.01811 -0.04817 -0.05033 -0.00410 0.00176 -0.01518 0.00841 0.02169 -0.11419 -0.09514 -0.00634 0.05633 0.04556 -0.02483 -0.09911 0.11024 0.02854 -0.02459 -0.06570 -0.03592 0.00856 0.03911 -0.00017 -0.00008 -0.00044 0.01711 0.00030 -0.18737 -0.01032 -0.01309 -0.00496 0.00104 -0.01869 0.06326 -0.01379 -0.05060 -0.00756 0.09543 0.03608 -0.00811 -0.01617 -0.00932 -0.01903 -0.01718 0.02255 -0.00366 0.01628 -0.02944 0.04421 -0.03653 -0.03476 -0.04819 -0.01771 0.01093 -0.06606 0.07459 0.06723 -0.03972 0.02593 0.03293 -0.01591 0.01330 0.02073 0.01690 -0.00513 0.00817 -0.02703 0.01484 -0.04406 -0.04189 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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  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">2   O  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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">26  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="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">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  H  1S|2S|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|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="132">1.13240 0.85932 0.95715 0.88825 1.25036 1.01416 1.17210 0.50571 0.23105 0.40492 1.13254 0.85915 0.97697 0.84836 1.02861 1.26966 1.07751 0.37986 0.42397 0.24294 1.17431 0.81406 0.72745 0.58233 0.87575 0.83244 0.92492 0.01392 0.01712 0.13759 1.17431 0.81418 0.72333 0.64867 0.84286 0.89613 0.91355 0.05018 0.17606 0.17751 1.17430 0.81423 0.72379 0.62047 0.85808 0.89469 0.90294 0.03365 0.15982 0.16845 1.17431 0.81424 0.72386 0.63556 0.84961 0.88503 0.91645 0.05229 0.17050 0.17475 1.17431 0.81428 0.72409 0.61024 0.85252 0.89254 0.90521 0.04868 0.15418 0.17802 1.17473 0.81383 0.81153 0.27911 0.70377 0.88850 0.81397 0.19488 0.10830 0.07093 1.17424 0.81435 0.72351 0.69386 0.87510 0.92028 0.91082 0.15120 0.22705 0.21047 1.17426 0.81436 0.72479 0.68564 0.88805 0.90164 0.91012 0.17621 0.20325 0.21938 0.51244 0.25707 0.51321 0.28990 0.51088 0.27014 0.51434 0.28073 0.51303 0.29719 0.51389 0.28146 0.51141 0.26425 0.51389 0.28622 0.51405 0.29312 0.51040 0.27606 0.51061 0.27162 0.51152 0.26023 0.51134 0.27214 0.51076 0.27716 0.51093 0.27896 0.47398 0.15619</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.415426 -0.239564 -0.099902 -0.416788 -0.350403 -0.396592 -0.354056 0.140444 -0.700883 -0.697702 0.230493 0.196893 0.218982 0.204929 0.189784 0.204640 0.224340 0.199885 0.192825 0.213539 0.217765 0.228248 0.216523 0.212079 0.210117 0.369829</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">9.87056894e-02 2.82502038e-01 5.15093983e-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">0.2509 0.7180 1.3092</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5141</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.0074 -57.7008 -68.4907</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1280 -1.9195 -2.0406</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7256 5.0322 -5.7577 0.1280 -1.9195 -2.0406</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.7948 -33.0154 0.7952 -14.5396 -2.5861 -1.6531 3.1138 6.4672 5.1962 4.6538</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2289.8018 -435.3300 -231.4335 30.7910 -4.6021 56.2530 -13.7966 -3.1605 -0.3685 -449.9191 -428.4377 -141.9835 -3.9071 -9.4334 -4.5051</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">-464.3088182</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.14E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.427E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5394358,3.7413037,-4.2807395,0.0951494,-1.4270799,-1.5171685</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0987057 0.282502 0.515094</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="-1.26103747"
                        y3="-1.87294953"
                        z3="0.92366305">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001093 -0.000022719 0.000064171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010486 0.000040030 0.000074244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000069223 0.000029477 0.000018123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001293 -0.000047396 0.000018920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000035815 0.000023719 -0.000029010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000092464 -0.000033773 0.000002426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000056282 -0.000004002 0.000006397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012872 -0.000012331 -0.000197100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019062 0.000001090 0.000011235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003637 -0.000021823 -0.000003070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003411 0.000009326 0.000026259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003187 0.000033715 0.000007752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012401 0.000015332 -0.000034504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005703 -0.000038274 0.000000771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000890 -0.000010162 0.000031825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007924 0.000028834 0.000012210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017298 0.000016509 -0.000015791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000186 0.000003888 -0.000032072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015059 0.000026068 -0.000002741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000825 0.000011947 0.000031176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000024515 0.000017241 -0.000002477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007657 -0.000018837 -0.000006404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000029989 0.000005444 -0.000009148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003168 -0.000023196 -0.000011039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005044 -0.000010961 0.000016978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001420 -0.000019143 0.000020873</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.22187298"
                        y3="-1.38414052"
                        z3="-1.34234989"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.83070243"
                        y3="0.43547681"
                        z3="0.29259171"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.54982054"
                        y3="0.8910199"
                        z3="-0.26151303"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.74731774"
                        y3="0.07271687"
                        z3="0.26996768"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.97102261"
                        y3="1.37348005"
                        z3="-0.20018124"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.10495057"
                        y3="0.60005719"
                        z3="-0.24798529"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11611968"
                        y3="-0.98881369"
                        z3="-0.15876979"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.35320874"
                        y3="1.0467821"
                        z3="0.40282379"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.30543694"
                        y3="-0.21770604"
                        z3="0.2746408"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.80417667"
                        y3="0.43974216"
                        z3="1.39811537"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.68591461"
                        y3="1.95762437"
                        z3="0.00843583"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.52148003"
                        y3="0.83731398"
                        z3="-1.36785977"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.63669988"
                        y3="-0.99012767"
                        z3="-0.02771057"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.74583712"
                        y3="0.08808408"
                        z3="1.37960956"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.68679989"
                        y3="2.41151336"
                        z3="0.06163655"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.01751553"
                        y3="1.31866483"
                        z3="-1.30494529"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.1003335"
                        y3="0.58630551"
                        z3="-1.35681553"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.22180651"
                        y3="1.66233581"
                        z3="0.0498334"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.32671563"
                        y3="1.08229906"
                        z3="1.50783979"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.11271174"
                        y3="1.77130289"
                        z3="0.05738362"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.69646803"
                        y3="0.038564"
                        z3="0.10628837"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.26319508"
                        y3="0.17750306"
                        z3="-0.11073086"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.22784552"
                        y3="-1.27692249"
                        z3="-0.03511582"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.35009186"
                        y3="-0.19460959"
                        z3="1.37992193"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.4471785"
                        y3="-2.7873165"
                        z3="0.57242563"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08440000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7,9H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,6,5,4,3,8,1,2/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078052</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H16O2)]</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="-1.26104"
                        y3="-1.87295"
                        z3="0.92366"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.22187"
                        y3="-1.38414"
                        z3="-1.34235"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8307"
                        y3="0.43548"
                        z3="0.29259"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.54982"
                        y3="0.89102"
                        z3="-0.26151"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.74732"
                        y3="0.07272"
                        z3="0.26997"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.97102"
                        y3="1.37348"
                        z3="-0.20018"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.10495"
                        y3="0.60006"
                        z3="-0.24799"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11612"
                        y3="-0.98881"
                        z3="-0.15877"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.35321"
                        y3="1.04678"
                        z3="0.40282"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.30544"
                        y3="-0.21771"
                        z3="0.27464"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.80418"
                        y3="0.43974"
                        z3="1.39812"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.68592"
                        y3="1.95762"
                        z3="0.00844"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.52148"
                        y3="0.83731"
                        z3="-1.36786"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.6367"
                        y3="-0.99013"
                        z3="-0.02771"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.74584"
                        y3="0.08808"
                        z3="1.37961"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.6868"
                        y3="2.41151"
                        z3="0.06164"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.01752"
                        y3="1.31867"
                        z3="-1.30495"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.10033"
                        y3="0.58631"
                        z3="-1.35682"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.22181"
                        y3="1.66234"
                        z3="0.04983"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.32672"
                        y3="1.0823"
                        z3="1.50784"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.11271"
                        y3="1.7713"
                        z3="0.05738"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.69647"
                        y3="0.03856"
                        z3="0.10629"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.2632"
                        y3="0.1775"
                        z3="-0.11073"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.22785"
                        y3="-1.27692"
                        z3="-0.03512"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.35009"
                        y3="-0.19461"
                        z3="1.37992"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.44718"
                        y3="-2.78732"
                        z3="0.57243"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08440000000002</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/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7,9H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,6,5,4,3,8,1,2/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/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-23275.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=000078052-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">000078052</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 12 12 12 12 12 12 12 12 1 1 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="26">15.9949146 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 1 1 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="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000203 0.000038 0.019334 0.004345</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">-4.483641e-07</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">549.8941799549</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-1.261037"
                                 y3="-1.87295"
                                 z3="0.923663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.221873"
                                 y3="-1.384141"
                                 z3="-1.34235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.830702"
                                 y3="0.435477"
                                 z3="0.292592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.549821"
                                 y3="0.89102"
                                 z3="-0.261513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.747318"
                                 y3="0.072717"
                                 z3="0.269968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.971023"
                                 y3="1.37348"
                                 z3="-0.200181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.104951"
                                 y3="0.600057"
                                 z3="-0.247985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.11612"
                                 y3="-0.988814"
                                 z3="-0.15877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.353209"
                                 y3="1.046782"
                                 z3="0.402824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.305437"
                                 y3="-0.217706"
                                 z3="0.274641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.804177"
                                 y3="0.439742"
                                 z3="1.398115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.685915"
                                 y3="1.957624"
                                 z3="0.008436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.52148"
                                 y3="0.837314"
                                 z3="-1.36786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.6367"
                                 y3="-0.990128"
                                 z3="-0.027711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.745837"
                                 y3="0.088084"
                                 z3="1.37961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.6868"
                                 y3="2.411513"
                                 z3="0.061637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.017516"
                                 y3="1.318665"
                                 z3="-1.304945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.100333"
                                 y3="0.586306"
                                 z3="-1.356816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.221807"
                                 y3="1.662336"
                                 z3="0.049833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.326716"
                                 y3="1.082299"
                                 z3="1.50784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.112712"
                                 y3="1.771303"
                                 z3="0.057384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.696468"
                                 y3="0.038564"
                                 z3="0.106288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.263195"
                                 y3="0.177503"
                                 z3="-0.110731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.227846"
                                 y3="-1.276922"
                                 z3="-0.035116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.350092"
                                 y3="-0.19461"
                                 z3="1.379922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.447178"
                                 y3="-2.787316"
                                 z3="0.572426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7,9H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,6,5,4,3,8,1,2/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.318466 0.000000 2.431517 2.477309 0.000000 3.510467 3.079524 1.555762 0.000000 3.641859 3.679416 2.603516 1.544698 0.000000 3.508050 3.077377 1.556601 2.567330 3.967251 0.000000 5.152705 4.884269 3.976012 2.571679 1.545811 5.134781 0.000000 1.405119 1.252329 1.521117 2.513900 3.083819 2.512570 4.511088 0.000000 3.629503 3.673910 2.597862 3.962228 5.194404 1.542979 6.506224 3.076297 0.000000 5.843517 5.875916 5.177537 3.952390 2.574556 6.492402 1.543710 5.493244 7.763390 0.000000 2.404656 3.318308 1.105849 2.188910 2.813814 2.188138 4.244600 2.135877 2.802974 5.272816 0.000000 4.393354 4.078195 2.167442 1.108620 2.178956 2.728381 2.785763 3.457858 4.159291 4.231296 2.540777 0.000000 3.971646 2.823968 2.178754 1.108012 2.183980 2.804197 2.825727 2.734662 4.265257 4.257841 3.092903 1.782224 0.000000 3.175117 3.170956 2.867580 2.185106 1.109274 4.316486 2.175539 2.755938 5.406806 2.794675 3.167868 3.097506 2.525720 0.000000 3.618678 4.287635 2.817950 2.183677 1.109749 4.238282 2.181369 3.423028 5.279534 2.804642 2.574214 2.549261 3.099837 1.776233 0.000000 4.391012 4.073613 2.165863 2.723747 4.160112 1.107630 5.132067 3.454921 2.180784 6.547142 2.540291 2.416324 3.065626 4.756553 4.349525 0.000000 3.965521 2.817731 2.177309 2.804077 4.266932 1.107100 5.279510 2.729595 2.185056 6.695914 3.090507 3.072748 2.584987 4.507233 4.783721 1.780797 0.000000 5.501824 4.750193 4.265716 2.792427 2.177349 5.260808 1.108926 4.657767 6.704966 2.181826 4.780829 3.094162 2.591063 2.528613 3.093689 5.316017 5.170244 0.000000 5.775614 5.564664 4.241102 2.798459 2.179327 5.206864 1.109409 5.088194 6.613195 2.181594 4.418274 2.553362 3.159475 3.090978 2.534771 4.965464 5.422549 1.775178 0.000000 3.652641 4.317091 2.850490 4.265529 5.319530 2.200006 6.684446 3.457432 1.105904 7.839678 2.605402 4.372141 4.810227 5.593601 5.170658 2.558835 3.111532 7.054022 6.733898 0.000000 4.707767 4.502558 3.551245 4.755608 6.104944 2.193498 7.318451 4.079771 1.105036 8.652664 3.810120 4.802492 4.937549 6.378752 6.237315 2.508971 2.539816 7.445280 7.335332 1.787831 0.000000 3.202079 3.200978 2.899114 4.346600 5.446353 2.202972 6.833746 2.789974 1.105560 8.007778 3.192978 4.785149 4.538965 5.433125 5.589498 3.109927 2.539511 6.974037 7.106501 1.786182 1.782704 0.000000 6.916642 6.783194 6.112675 4.769459 3.537980 7.332958 2.203499 6.485234 8.675356 1.105442 6.257666 4.912690 4.949706 3.810738 3.821115 7.302256 7.465732 2.529391 2.529382 8.787776 9.511892 8.963368 0.000000 5.603779 5.605336 5.350571 4.275406 2.840356 6.743727 2.197557 5.353155 7.941271 1.106304 5.506573 4.796818 4.470274 2.606980 3.166237 6.971151 6.881430 2.547508 3.107824 8.063377 8.880605 8.034006 1.786902 0.000000 5.874501 6.314471 5.331034 4.279598 2.842164 6.701651 2.198170 5.733917 7.863626 1.106424 5.193190 4.465342 4.824256 3.158603 2.619553 6.706252 7.074245 3.108289 2.547629 7.783331 8.788229 8.150070 1.787253 1.785686 0.000000 0.997036 2.384540 3.293136 4.267741 4.298380 4.264218 5.733171 1.969481 4.285094 6.307468 3.392509 5.232841 4.558318 3.619441 4.372049 5.229354 4.550702 5.981902 6.470852 4.402452 5.305784 3.641729 7.367901 5.903922 6.401759 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H16O2</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="-1.275014"
                                 y3="1.910566"
                                 z3="-0.860909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.239603"
                                 y3="1.36495"
                                 z3="1.392163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.864714"
                                 y3="-0.41658"
                                 z3="-0.287918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.511905"
                                 y3="-0.897859"
                                 z3="0.254012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.716382"
                                 y3="-0.077007"
                                 z3="-0.257387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.013071"
                                 y3="-1.35662"
                                 z3="0.181768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.069475"
                                 y3="-0.628955"
                                 z3="0.246619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.137578"
                                 y3="0.998421"
                                 z3="0.199025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.392489"
                                 y3="-1.002905"
                                 z3="-0.412266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.276939"
                                 y3="0.191109"
                                 z3="-0.255943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.838479"
                                 y3="-0.393443"
                                 z3="-1.393214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.638616"
                                 y3="-1.958529"
                                 z3="-0.042569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.484287"
                                 y3="-0.871576"
                                 z3="1.361369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.615119"
                                 y3="0.97899"
                                 z3="0.06681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.714513"
                                 y3="-0.064621"
                                 z3="-1.367066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.737985"
                                 y3="-2.390226"
                                 z3="-0.106037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.058831"
                                 y3="-1.329032"
                                 z3="1.287578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.065231"
                                 y3="-0.642883"
                                 z3="1.355449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.176981"
                                 y3="-1.684437"
                                 z3="-0.077706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.366559"
                                 y3="-1.011021"
                                 z3="-1.517836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.158212"
                                 y3="-1.729179"
                                 z3="-0.084702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.726861"
                                 y3="0.000543"
                                 z3="-0.090473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.231296"
                                 y3="-0.22195"
                                 z3="0.119004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.208673"
                                 y3="1.242889"
                                 z3="0.080223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.321138"
                                 y3="0.195258"
                                 z3="-1.361476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.453082"
                                 y3="2.817457"
                                 z3="-0.486847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08440000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7,9H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,6,5,4,3,8,1,2/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0664223 0.6021123 0.5281098</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= 4278 NPrTT= 21168 LenC2= 4040 LenP2D= 13965.</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= 132 RedAO= T EigKep= 2.29D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26.</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">-463.989121166002</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.098507145974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109385979972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.175015872460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076508726486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.489606338427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.685409534033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.242962277285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.753355938859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.303101051685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060138774399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308291256141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005190204457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308751966810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000460710669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308772597020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020630209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308815073563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042476543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308814532301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000541261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308815207512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000675211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308815217185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308815224528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308815225494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308815225506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-464.308815225506</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">-464.308815226</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.619280042967e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.182396596929e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.062655974514e+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=39779965.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72682 IEndB=       72682 NGot=   402653184 MDV=   364049472</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049472 LenY=   364031607</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=   8778 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652788 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=39714877.</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= 8778 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 1.00D+02 4.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 6.28D+01 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 1.38D-01 5.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 6.37D-05 7.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 2.18D-09 4.42D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 6.20D-14 2.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 346 with 81 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 92.60 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">104.111 0.485 90.979 0.412 -1.318 82.720</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">128.516 -3.478 144.861 -1.035 0.154 162.869</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">PT737.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T14:57:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.80935 -18.76371 -10.03218 -9.91794 -9.90056 -9.89752 -9.88955 -9.88922 -9.88443 -9.87953 -1.01331 -0.93243 -0.74792 -0.70811 -0.66507 -0.62644 -0.58200 -0.55006 -0.51395 -0.50641 -0.45826 -0.41814 -0.41067 -0.40527 -0.38148 -0.37819 -0.36515 -0.35824 -0.35036 -0.33107 -0.32741 -0.31686 -0.30106 -0.29821 -0.29350 -0.28412 -0.27718 -0.27478 -0.26827 -0.22978</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.04973 0.03870 0.08542 0.08943 0.09694 0.10849 0.11669 0.12405 0.13638 0.14665 0.14833 0.15550 0.16143 0.16635 0.17524 0.18113 0.18663 0.18983 0.19626 0.19913 0.20795 0.21275 0.23280 0.23757 0.24650 0.25365 0.27240 0.28423 0.28594 0.29546 0.30371 0.31331 0.32104 0.34903 0.36656 0.37430 0.38160 0.38686 0.41344 0.42786 0.44271 0.45950 0.48403 0.49272 0.50161 0.50391 0.51975 0.53073 0.56360 0.60915 0.67303 0.69481 0.71369 0.74633 0.81608 0.82585 0.83316 0.86901 0.89883 0.93353 0.96526 0.97424 1.00864 1.01286 1.01973 1.03610 1.06676 1.08002 1.08506 1.09549 1.11342 1.13672 1.17190 1.18188 1.19493 1.20418 1.25439 1.27612 1.35682 1.50274 1.64448 1.71473 22.39732 22.52166 22.56906 22.60643 22.64087 22.65512 22.67140 22.68362 41.46271 41.54435</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.415418 -0.239564 -0.099893 -0.416762 -0.350424 -0.396591 -0.354064 0.140437 -0.700881 -0.697696 0.230487 0.196892 0.218972 0.204931 0.189786 0.204639 0.224341 0.199886 0.192829 0.213539 0.217765 0.228246 0.216521 0.212077 0.210116 0.369829</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.045589 -0.239564 0.130594 -0.000899 0.044294 0.032388 0.038650 0.140437 -0.041331 -0.058981</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">9.61253224e-02 -2.70364353e-01 -5.22030313e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.04110980e+02 4.85132335e-01 9.09787922e+01 4.11646955e-01 -1.31787696e+00 8.27198820e+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">-10.5132 -4.5525 -0.0012 -0.0011 -0.0010 10.2497 34.1222 46.0011 67.4202</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">34.0941 45.9669 67.3662 78.5663 101.0289 121.4045 172.4919 219.0997 225.0299 238.4947 269.7944 293.7564 405.7291 408.8520 492.6365 584.1455 624.9460 714.6231 729.0868 736.1251 781.4320 835.0616 884.3911 911.3862 941.6730 989.4740 1032.8616 1041.1983 1051.8744 1074.0255 1084.5014 1103.0015 1122.9493 1145.2797 1209.0768 1233.6674 1244.4718 1262.6218 1277.8669 1289.9343 1292.8433 1328.0518 1332.0275 1356.3917 1375.8322 1390.2208 1395.9719 1454.4136 1464.1381 1466.5571 1475.7634 1478.2114 1478.4467 1482.7154 1486.8083 1657.1753 2959.1373 2967.4411 2973.4281 2976.8241 2978.8609 2986.0482 2998.5961 3017.0754 3024.4267 3039.8376 3051.3203 3069.8742 3073.1670 3076.9856 3077.9115 3494.3591</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">8.6948 2.4995 1.8388 2.8472 2.6024 2.2964 1.9159 1.4461 2.5345 1.2883 2.2635 3.6181 3.0449 3.1700 3.3505 3.2650 1.2544 1.7800 1.8084 1.5168 1.3405 1.4554 2.0164 1.5181 1.4522 3.9936 1.6264 2.3387 2.7303 2.0832 2.0203 2.2145 1.8165 2.4888 1.4773 1.4275 1.3366 1.2464 1.2505 1.1926 1.0866 1.4356 1.3852 1.5989 1.6515 1.2169 1.2152 1.0778 1.0752 1.0763 1.0680 1.0435 1.0495 1.0520 1.0801 7.7533 1.0588 1.0595 1.0361 1.0591 1.0361 1.0601 1.0980 1.0914 1.0983 1.1025 1.1006 1.1007 1.0994 1.1001 1.1000 1.0636</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0060 0.0031 0.0049 0.0104 0.0156 0.0199 0.0336 0.0409 0.0756 0.0432 0.0971 0.1840 0.2953 0.3122 0.4791 0.6564 0.2886 0.5356 0.5664 0.4843 0.4823 0.5980 0.9292 0.7429 0.7587 2.3037 1.0223 1.4938 1.7798 1.4158 1.4000 1.5874 1.3496 1.9234 1.2724 1.2800 1.2196 1.1707 1.2031 1.1691 1.0700 1.4918 1.4481 1.7331 1.8418 1.3858 1.3953 1.3433 1.3580 1.3638 1.3704 1.3435 1.3516 1.3627 1.4068 12.5450 5.4627 5.4970 5.3974 5.5297 5.4167 5.5690 5.8171 5.8536 5.9191 6.0024 6.0376 6.1114 6.1173 6.1369 6.1400 7.6520</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">2.4882 0.0093 0.0571 0.1342 0.0626 0.0207 0.1952 0.6569 0.3099 0.0976 2.3465 0.0854 4.6740 6.1098 15.1748 8.6403 119.4091 32.9019 26.5497 3.4440 4.9485 1.4709 3.8742 8.9911 9.7758 10.3155 42.3944 145.4585 37.1972 21.8813 8.5388 0.2205 2.7145 23.9096 2.1471 0.8053 1.8078 2.1985 5.2163 0.5734 0.6664 1.8328 3.3627 2.7084 22.3231 9.2866 14.0902 0.3949 4.6881 5.6372 6.0379 5.7577 18.4671 12.7398 18.1828 173.5954 1.7674 30.5000 38.5808 43.6287 36.5834 40.9189 0.7018 7.8045 10.4412 4.9016 38.6897 82.2006 52.3034 59.5712 56.6700 16.2471</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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