<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145279</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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="0.5798" y3="2.7543" z3="0.2386"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5297"
                        y3="-2.6859"
                        z3="0.1114"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.1936"
                        y3="1.0637"
                        z3="0.3683"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.4428"
                        y3="-0.4629"
                        z3="0.6295"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.0322"
                        y3="0.9048"
                        z3="-0.9247"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6719"
                        y3="-0.3474"
                        z3="-0.3050"/>
                  <atom elementType="C" id="a7" x3="1.2452" y3="0.4699" z3="0.0020"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9863"
                        y3="-0.8397"
                        z3="0.0080"/>
                  <atom elementType="C" id="a9" x3="0.2730" y3="1.5605" z3="0.2054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3272"
                        y3="-1.4749"
                        z3="0.2233"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7115"
                        y3="0.2925"
                        z3="-0.2624"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4018"
                        y3="-1.2350"
                        z3="-0.2945"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.7212"
                        y3="1.6795"
                        z3="1.1129"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.7403"
                        y3="-0.6530"
                        z3="1.6708"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.4408"
                        y3="0.6970"
                        z3="-1.8240"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.7233"
                        y3="1.7240"
                        z3="-1.1416"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.6082"
                        y3="-0.1467"
                        z3="0.2288"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.8347"
                        y3="-1.1779"
                        z3="-0.9973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.0866"
                        y3="0.6966"
                        z3="-1.2088"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.3889"
                        y3="0.5993"
                        z3="0.5419"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.9190"
                        y3="-1.8164"
                        z3="0.4763"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5744"
                        y3="-1.7106"
                        z3="-1.2661"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H10O2/c11-9-5-1-2-6(5)10(12)8-4-3-7(8)9/h5-6H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,12,3,4,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1CCCCC3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4s5;;s7;s1s3s7;s2s4s8;s7;s8s11;s3;s4;s5;s5;s6;s6;s11;s11;s12;s12;/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-23647.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=000145279.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">000145279</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">9 10 4 5 9 13 6 10 14 6 15 16 17 18 8 9 11 10 12 12 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.233 1.2329 1.5687 1.5493 1.557 1.1009 1.5483 1.56 1.0995 1.5366 1.0962 1.0935 1.0963 1.0934 1.335 1.4751 1.5005 1.4748 1.5005 1.5589 1.0953 1.0954 1.0953 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 6 6 15 4 4 4 5 5 17 8 8 9 7 7 10 1 1 3 2 2 4 7 7 7 12 12 19 8 8 8 11 11 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 9 13 9 13 13 6 10 14 10 14 14 6 15 16 15 16 16 5 17 18 17 18 18 9 11 11 10 12 12 3 7 7 4 8 8 12 19 20 19 20 20 11 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">87.3157 118.5264 110.8299 117.0814 111.2494 110.1025 87.3069 118.3162 111.6493 117.3169 111.6974 109.1428 88.4151 114.3357 115.5179 113.6382 115.3008 108.6781 88.4943 113.4374 116.3392 113.7484 115.1888 108.674 126.6447 94.2627 139.0925 126.5763 94.2773 139.1253 122.7158 123.7473 113.536 122.9125 123.7847 113.2976 85.7181 116.3148 116.2204 114.3149 114.3565 108.622 85.7057 116.3231 116.2208 114.3194 114.3542 108.6218</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">5 5 5 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 5 5 13 13 3 3 3 10 10 10 14 14 14 3 3 6 6 14 14 3 3 3 15 15 15 16 16 16 9 9 11 11 8 8 11 11 8 8 8 9 9 9 7 7 12 12 7 7 7 10 10 10 7 7 7 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">6 10 14 6 10 14 6 10 14 6 15 16 6 15 16 6 15 16 1 7 1 7 1 7 5 17 18 5 17 18 5 17 18 2 8 2 8 2 8 4 17 18 4 17 18 4 17 18 10 12 10 12 1 3 1 3 12 19 20 12 19 20 2 4 2 4 11 21 22 11 21 22 8 21 22 8 21 22 8 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-21.5683 98.2017 -133.8731 -141.1225 -21.3525 106.5727 90.1696 -150.0604 -22.1352 21.7242 -93.5985 139.1461 142.5873 27.2645 -99.9908 -89.6048 155.0725 27.8172 -166.61 13.7155 90.795 -88.8795 -37.5653 142.7602 21.7379 -93.5832 139.2579 -98.9371 145.7418 18.5828 133.996 18.6749 -108.484 -163.6373 17.1707 -61.0322 119.7758 67.2661 -111.9259 -22.0075 93.0247 -140.5699 93.9616 -151.0061 -24.6007 -139.6274 -24.5951 101.8103 -0.1892 178.4068 179.8787 -1.5253 177.188 -3.1414 -2.9155 176.7552 1.4681 116.5308 -113.6274 -178.4487 -63.3859 66.4558 173.8899 -6.9262 -3.9703 175.2135 1.4681 116.5308 -113.6186 179.7451 -65.1922 64.6584 -1.3062 -118.3098 115.5893 -118.3058 124.6905 -1.4103 115.595 -1.4087 -127.5096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 22018 LenC2= 4108 LenP2D= 14786.</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= 140 RedAO= T EigKep= 5.36D-04 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 9 out of a maximum of 132</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="60">0.00121 0.00520 0.00889 0.01101 0.01133 0.01746 0.02196 0.02602 0.03048 0.03203 0.03770 0.04026 0.04443 0.04746 0.04831 0.04871 0.04915 0.05233 0.05366 0.05822 0.06261 0.06333 0.06663 0.07406 0.07592 0.07692 0.07887 0.07939 0.08201 0.09075 0.16917 0.18406 0.21266 0.23182 0.24813 0.24902 0.24988 0.25076 0.25899 0.26371 0.26764 0.27362 0.28421 0.29798 0.31873 0.33613 0.33754 0.33924 0.34099 0.34192 0.34195 0.34208 0.34304 0.34335 0.34392 0.34420 0.34913 0.49024 0.76997 0.89948</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.34676901D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00086182 0.00000056</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000099 0.00000089</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.39672 2.39637 2.98933 2.99801 2.88367 2.08636 2.98222 2.90047 2.08857 2.95696 2.08586 2.07948 2.08382 2.08077 2.61220 2.78288 2.89365 2.77876 2.89488 3.01781 2.08487 2.08452 2.08460 2.08473 1.54528 2.10909 1.94435 2.02672 1.91704 1.89661 1.55218 2.05462 1.99938 1.98344 1.99426 1.87061 1.55761 1.95471 2.01569 1.96284 2.05288 1.90171 1.56114 1.95203 2.01595 1.96713 2.04759 1.90199 2.19378 1.64123 2.44812 2.20025 1.64060 2.44203 2.14474 2.16222 1.97582 2.12877 2.15965 1.99475 1.50079 2.01247 2.01174 2.01059 2.00871 1.89811 1.50052 2.01344 2.01088 2.01097 2.00830 1.89823 -0.25524 1.77485 -2.28538 -2.34703 -0.31693 1.90603 1.67806 -2.57503 -0.35208 0.25745 -1.73228 2.36039 2.42103 0.43129 -1.75922 -1.70192 2.59154 0.40102 -2.95508 0.21569 1.49458 -1.61783 -0.67621 2.49456 0.25879 -1.73670 2.35770 -1.83528 2.45240 0.26362 2.29359 0.29810 -1.89068 -2.89475 0.24138 -1.11535 2.02077 1.10501 -2.04205 -0.25801 1.72355 -2.32909 1.72418 -2.57744 -0.34691 -2.32816 -0.34660 1.88394 0.00581 3.12562 -3.12633 -0.00653 3.10882 -0.06228 -0.04751 3.06457 0.00626 2.03149 -2.01676 -3.12333 -1.09810 1.13684 3.03683 -0.09919 -0.07101 3.07616 0.00626 2.03192 -2.01604 3.12050 -1.13703 1.09820 -0.00565 -2.03369 2.01914 -2.03269 2.22246 -0.00790 2.02029 -0.00775 -2.23810</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">-0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">0.00001 -0.00001 0.00011 0.00012 0.00002 -0.00008 0.00003 -0.00011 0.00002 0.00012 -0.00007 0.00007 -0.00005 0.00008 0.00008 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00005 0.00000 0.00022 -0.00035 0.00018 -0.00006 0.00003 0.00013 -0.00005 -0.00009 -0.00007 0.00004 0.00000 0.00023 -0.00021 0.00021 -0.00016 -0.00003 0.00008 0.00013 -0.00006 0.00012 -0.00014 -0.00009 0.00000 -0.00002 0.00003 0.00006 0.00000 -0.00006 -0.00007 0.00006 0.00000 -0.00006 0.00009 -0.00002 0.00002 -0.00013 0.00015 -0.00007 0.00015 -0.00009 0.00000 -0.00010 0.00014 -0.00009 0.00015 -0.00008 0.00030 0.00024 0.00038 0.00069 0.00063 0.00076 0.00054 0.00048 0.00062 -0.00031 -0.00058 -0.00056 -0.00039 -0.00065 -0.00063 -0.00059 -0.00086 -0.00083 -0.00059 -0.00029 -0.00040 -0.00010 -0.00032 -0.00002 -0.00031 -0.00049 -0.00043 -0.00045 -0.00063 -0.00058 -0.00036 -0.00055 -0.00049 -0.00085 -0.00057 -0.00080 -0.00051 -0.00093 -0.00064 0.00031 0.00051 0.00037 0.00059 0.00079 0.00065 0.00059 0.00080 0.00065 0.00017 -0.00017 -0.00009 -0.00043 0.00017 -0.00013 0.00058 0.00028 0.00042 0.00033 0.00022 0.00008 -0.00001 -0.00011 0.00050 0.00021 0.00103 0.00074 0.00042 0.00030 0.00022 -0.00001 -0.00013 -0.00021 -0.00038 -0.00025 -0.00020 -0.00023 -0.00011 -0.00006 -0.00018 -0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">-0.00006 -0.00002 -0.00002 -0.00024 0.00008 0.00010 0.00019 0.00000 -0.00002 -0.00013 0.00008 -0.00006 0.00006 -0.00007 -0.00010 0.00005 0.00005 0.00011 0.00003 0.00009 -0.00002 0.00002 -0.00002 0.00002 0.00014 -0.00006 -0.00019 0.00021 -0.00001 -0.00006 -0.00003 0.00019 -0.00016 0.00018 -0.00027 0.00006 0.00016 -0.00020 0.00020 -0.00017 0.00007 -0.00004 0.00004 -0.00015 0.00003 0.00006 0.00004 -0.00001 0.00009 0.00004 -0.00012 -0.00001 0.00003 -0.00001 0.00009 -0.00005 -0.00004 0.00012 -0.00009 -0.00003 -0.00005 0.00001 -0.00001 -0.00006 -0.00001 0.00008 -0.00002 -0.00007 0.00006 -0.00008 0.00002 0.00007 0.00059 0.00083 0.00094 0.00026 0.00050 0.00061 0.00062 0.00085 0.00096 -0.00057 -0.00042 -0.00035 -0.00049 -0.00035 -0.00028 -0.00042 -0.00027 -0.00020 0.00016 0.00027 -0.00014 -0.00003 -0.00024 -0.00013 -0.00061 -0.00066 -0.00054 -0.00084 -0.00090 -0.00077 -0.00085 -0.00090 -0.00078 -0.00114 -0.00096 -0.00096 -0.00078 -0.00113 -0.00095 0.00059 0.00045 0.00051 0.00040 0.00026 0.00033 0.00025 0.00011 0.00018 0.00011 0.00048 -0.00071 -0.00034 -0.00052 -0.00063 0.00076 0.00066 0.00033 0.00024 0.00036 -0.00072 -0.00081 -0.00068 0.00093 0.00075 0.00036 0.00017 0.00033 0.00022 0.00031 0.00080 0.00068 0.00078 -0.00030 -0.00019 -0.00024 -0.00027 -0.00017 -0.00022 -0.00033 -0.00023 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">-0.00005 -0.00003 0.00009 -0.00012 0.00009 0.00002 0.00022 -0.00011 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00005 0.00007 0.00002 0.00011 -0.00001 0.00004 -0.00001 0.00004 0.00019 -0.00006 0.00003 -0.00014 0.00017 -0.00012 0.00001 0.00032 -0.00021 0.00009 -0.00034 0.00009 0.00015 0.00002 -0.00001 0.00004 -0.00010 -0.00007 0.00012 -0.00002 -0.00003 0.00017 -0.00010 -0.00010 0.00009 0.00001 -0.00009 0.00005 0.00003 -0.00007 0.00003 0.00001 -0.00004 0.00006 0.00000 -0.00006 -0.00003 -0.00012 0.00014 -0.00013 0.00014 -0.00001 -0.00002 -0.00017 0.00019 -0.00017 0.00017 -0.00001 0.00089 0.00107 0.00131 0.00095 0.00113 0.00137 0.00116 0.00134 0.00158 -0.00088 -0.00100 -0.00091 -0.00088 -0.00100 -0.00091 -0.00101 -0.00113 -0.00104 -0.00042 -0.00001 -0.00054 -0.00013 -0.00056 -0.00015 -0.00091 -0.00115 -0.00097 -0.00129 -0.00153 -0.00135 -0.00121 -0.00145 -0.00127 -0.00199 -0.00153 -0.00175 -0.00129 -0.00206 -0.00160 0.00089 0.00095 0.00088 0.00099 0.00105 0.00098 0.00084 0.00090 0.00083 0.00028 0.00031 -0.00081 -0.00078 -0.00035 -0.00076 0.00135 0.00093 0.00075 0.00057 0.00058 -0.00063 -0.00081 -0.00080 0.00143 0.00096 0.00139 0.00091 0.00075 0.00052 0.00053 0.00078 0.00056 0.00057 -0.00067 -0.00045 -0.00044 -0.00051 -0.00028 -0.00027 -0.00051 -0.00028 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.39668 2.39634 2.98942 2.99790 2.88376 2.08638 2.98245 2.90036 2.08857 2.95694 2.08587 2.07949 2.08383 2.08079 2.61218 2.78291 2.89370 2.77883 2.89490 3.01793 2.08487 2.08456 2.08460 2.08477 1.54547 2.10903 1.94438 2.02658 1.91721 1.89649 1.55219 2.05494 1.99917 1.98352 1.99392 1.87070 1.55776 1.95473 2.01568 1.96289 2.05278 1.90164 1.56125 1.95201 2.01592 1.96731 2.04749 1.90189 2.19387 1.64124 2.44803 2.20030 1.64063 2.44196 2.14477 2.16223 1.97578 2.12882 2.15966 1.99470 1.50077 2.01235 2.01189 2.01046 2.00885 1.89810 1.50050 2.01327 2.01108 2.01079 2.00848 1.89823 -0.25435 1.77592 -2.28406 -2.34608 -0.31580 1.90740 1.67922 -2.57369 -0.35050 0.25657 -1.73328 2.35948 2.42014 0.43029 -1.76013 -1.70293 2.59041 0.39998 -2.95550 0.21568 1.49405 -1.61796 -0.67677 2.49441 0.25788 -1.73785 2.35673 -1.83658 2.45087 0.26228 2.29238 0.29665 -1.89195 -2.89674 0.23985 -1.11711 2.01948 1.10295 -2.04365 -0.25711 1.72450 -2.32821 1.72517 -2.57639 -0.34592 -2.32732 -0.34570 1.88477 0.00609 3.12593 -3.12714 -0.00730 3.10848 -0.06304 -0.04616 3.06550 0.00701 2.03205 -2.01617 -3.12396 -1.09892 1.13604 3.03826 -0.09823 -0.06962 3.07708 0.00700 2.03243 -2.01551 3.12128 -1.13648 1.09877 -0.00632 -2.03414 2.01870 -2.03319 2.22218 -0.00817 2.01979 -0.00803 -2.23838</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">0.000033 0.000011 0.006084 0.000862</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">-2.329469e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">9 10 4 5 9 13 6 10 14 6 15 16 17 18 8 9 11 10 12 12 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2683 1.2681 1.5819 1.5865 1.526 1.1041 1.5781 1.5349 1.1052 1.5648 1.1038 1.1004 1.1027 1.1011 1.3823 1.4726 1.5313 1.4705 1.5319 1.597 1.1033 1.1031 1.1031 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 6 6 15 4 4 4 5 5 17 8 8 9 7 7 10 1 1 3 2 2 4 7 7 7 12 12 19 8 8 8 11 11 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 9 13 9 13 13 6 10 14 10 14 14 6 15 16 15 16 16 5 17 18 17 18 18 9 11 11 10 12 12 3 7 7 4 8 8 12 19 20 19 20 20 11 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">88.538 120.842 111.4031 116.1223 109.8382 108.6678 88.9334 117.7211 114.5559 113.6425 114.2627 107.178 89.2444 111.9966 115.4907 112.4627 117.6213 108.9601 89.4465 111.8431 115.5054 112.7084 117.3183 108.9762 125.6945 94.0354 140.2669 126.065 93.9997 139.9183 122.8848 123.8861 113.2064 121.9693 123.7391 114.2909 85.9892 115.3061 115.2644 115.1984 115.0906 108.7537 85.9736 115.3616 115.2152 115.2198 115.0673 108.7607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">5 5 5 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 5 5 13 13 3 3 3 10 10 10 14 14 14 3 3 6 6 14 14 3 3 3 15 15 15 16 16 16 9 9 11 11 8 8 11 11 8 8 8 9 9 9 7 7 12 12 7 7 7 10 10 10 7 7 7 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">6 10 14 6 10 14 6 10 14 6 15 16 6 15 16 6 15 16 1 7 1 7 1 7 5 17 18 5 17 18 5 17 18 2 8 2 8 2 8 4 17 18 4 17 18 4 17 18 10 12 10 12 1 3 1 3 12 19 20 12 19 20 2 4 2 4 11 21 22 11 21 22 8 21 22 8 21 22 8 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-14.6244 101.6915 -130.9424 -134.4747 -18.1587 109.2073 96.1456 -147.5385 -20.1724 14.7509 -99.2523 135.2404 138.7145 24.7113 -100.796 -97.5127 148.4841 22.9768 -169.3136 12.358 85.6333 -92.6951 -38.7438 142.9278 14.8278 -99.5057 135.0864 -105.154 140.5124 15.1046 131.4133 17.0798 -108.3281 -165.8567 13.8301 -63.905 115.7817 63.3126 -117.0007 -14.7826 98.7523 -133.4472 98.7884 -147.6767 -19.8762 -133.3938 -19.8589 107.9416 0.3332 179.0848 -179.1256 -0.3739 178.1225 -3.5685 -2.7222 175.5868 0.3587 116.3956 -115.5516 -178.9536 -62.9167 65.1361 173.9973 -5.6831 -4.0683 176.2512 0.3585 116.4202 -115.5106 178.7912 -65.1471 62.9221 -0.3237 -116.5219 115.6882 -116.4643 127.3375 -0.4525 115.7542 -0.444</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.5798" y3="2.7543" z3="0.2386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.5297"
                                 y3="-2.6859"
                                 z3="0.1114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.1936"
                                 y3="1.0637"
                                 z3="0.3683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.4428"
                                 y3="-0.4629"
                                 z3="0.6295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.0322"
                                 y3="0.9048"
                                 z3="-0.9247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.6719"
                                 y3="-0.3474"
                                 z3="-0.3050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.2452" y3="0.4699" z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9863"
                                 y3="-0.8397"
                                 z3="0.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.2730" y3="1.5605" z3="0.2054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3272"
                                 y3="-1.4749"
                                 z3="0.2233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7115"
                                 y3="0.2925"
                                 z3="-0.2624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4018"
                                 y3="-1.2350"
                                 z3="-0.2945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.7212"
                                 y3="1.6795"
                                 z3="1.1129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.7403"
                                 y3="-0.6530"
                                 z3="1.6708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.4408"
                                 y3="0.6970"
                                 z3="-1.8240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.7233"
                                 y3="1.7240"
                                 z3="-1.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.6082"
                                 y3="-0.1467"
                                 z3="0.2288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.8347"
                                 y3="-1.1779"
                                 z3="-0.9973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.0866"
                                 y3="0.6966"
                                 z3="-1.2088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.3889"
                                 y3="0.5993"
                                 z3="0.5419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.9190"
                                 y3="-1.8164"
                                 z3="0.4763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.5744"
                                 y3="-1.7106"
                                 z3="-1.2661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2/c11-9-5-1-2-6(5)10(12)8-4-3-7(8)9/h5-6H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,12,3,4,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1CCCCC3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4s5;;s7;s1s3s7;s2s4s8;s7;s8s11;s3;s4;s5;s5;s6;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.553643 0.000000 2.453548 3.816577 0.000000 3.820221 2.458436 1.568704 0.000000 3.405358 4.027920 1.549306 2.152564 0.000000 4.526544 3.198592 2.151722 1.548327 1.536636 0.000000 2.391071 3.622335 2.536635 2.913626 3.433549 4.013216 0.000000 3.624259 2.391109 2.916284 2.535501 3.608954 3.704424 1.334960 0.000000 1.233040 4.322624 1.557004 2.686629 2.649720 3.545846 1.475111 2.511717 0.000000 4.325392 1.232903 2.686292 1.560034 3.144503 2.654802 2.510710 1.474827 3.094223 0.000000 3.294785 4.417688 4.030178 4.315591 4.828689 5.421465 1.500471 2.081179 2.788000 3.548705 0.000000 4.417963 3.295991 4.318591 4.028755 4.963492 5.150765 2.081423 1.500469 3.549156 2.788030 1.558910 0.000000 2.685926 4.634586 1.100909 2.213834 2.201975 2.650018 3.390687 3.859758 2.194208 3.561582 4.843970 5.241585 0.000000 4.363915 2.833719 2.223161 1.099523 3.041146 2.205687 3.599862 3.199079 3.331720 2.183490 4.944669 4.621485 2.398369 0.000000 3.545367 4.002485 2.236461 2.713860 1.096210 2.216696 3.255833 3.407123 2.793064 3.185701 4.454639 4.564819 3.109552 3.758434 0.000000 3.725176 5.082235 2.248505 3.091764 1.093505 2.234556 4.316200 4.653522 3.289218 4.223412 5.688518 5.978286 2.467581 3.811301 1.779102 0.000000 5.094629 3.992303 2.704593 2.224747 2.218105 1.096303 4.897665 4.651713 4.240141 3.539648 6.353958 6.130117 2.770814 2.413453 3.102167 2.482048 0.000000 5.352425 2.969226 3.095617 2.257230 2.233140 1.093395 4.512142 3.965482 4.313134 2.804573 5.784677 5.283760 3.722575 2.931209 2.478233 2.907620 1.779044 0.000000 3.551499 5.124633 4.576256 5.023868 5.130904 5.921749 2.215442 2.872643 3.265368 4.291894 1.095294 2.244098 5.428750 5.780353 4.569007 5.900424 6.899145 6.214521 0.000000 3.553457 5.131598 4.609242 4.947855 5.624284 6.192477 2.214427 2.851010 3.278105 4.267694 1.095397 2.244680 5.254141 5.399200 5.378943 6.438797 7.043717 6.652877 1.779270 0.000000 5.140005 3.575292 5.021964 4.569544 5.820834 5.833228 2.872931 2.215531 4.298623 3.273904 2.244146 1.095287 5.844487 4.948677 5.533210 6.854749 6.741921 5.973629 3.030317 2.461852 0.000000 5.116433 3.533292 4.956393 4.613887 5.308261 5.505061 2.851216 2.214466 4.261672 3.270038 2.244687 1.095442 5.966959 5.325461 4.714830 6.314872 6.550195 5.441910 2.461756 3.044325 1.779298 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2623394 1.0406296 0.6196845</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  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">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>
                     </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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13250 0.85916 0.97827 0.85013 1.32924 1.09841 0.95383 0.40937 0.20515 0.33661 1.13250 0.85915 0.97860 0.85077 1.32916 1.08255 0.96911 0.41750 0.19661 0.33647 1.17433 0.81402 0.72464 0.63793 0.86835 0.87133 0.88299 0.12835 0.02220 0.09401 1.17432 0.81402 0.72572 0.60067 0.86474 0.84675 0.91366 0.07652 -0.02370 0.22776 1.17428 0.81423 0.72992 0.62141 0.88799 0.89652 0.88023 0.21212 0.18444 0.08566 1.17427 0.81423 0.72836 0.62677 0.88641 0.89766 0.88500 0.10095 0.17691 0.18792 1.17445 0.81366 0.76481 0.44204 0.90234 0.94093 0.74092 -0.01214 -0.09679 0.17414 1.17444 0.81365 0.76450 0.44352 0.90101 0.94050 0.74471 -0.01939 -0.07169 0.17442 1.17460 0.81368 0.79176 0.34809 0.92503 0.87262 0.68170 0.13228 0.09214 0.18642 1.17458 0.81368 0.78858 0.36931 0.91789 0.87028 0.69232 0.15274 0.07422 0.17138 1.17424 0.81420 0.72948 0.63565 0.88416 0.85714 0.94527 0.12304 0.10776 0.26573 1.17424 0.81420 0.72895 0.63845 0.85877 0.88284 0.94484 0.11817 0.11167 0.26568 0.51349 0.21098 0.51555 0.21046 0.51555 0.24395 0.51960 0.22733 0.51603 0.24868 0.51778 0.23152 0.51229 0.23554 0.51158 0.23652 0.51233 0.23625 0.51170 0.23607</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2820 -0.1458 -0.2287</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3913</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.8768 -91.1080 -65.7259</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9566 -1.5591 -0.3593</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0268 -19.2044 6.1776 -6.9566 -1.5591 -0.3593</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.2195 -3.4289 4.2499 1.3786 0.0719 3.0247 1.8652 -0.7166 -2.4532 -1.5936</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1239.8857 -1140.8691 -169.9764 1.1130 -4.5704 -41.9097 -4.0951 -7.0161 1.8161 -367.9063 -234.4113 -173.4311 1.5534 0.3662 3.8764</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="0.558483"
                                 y3="2.809154"
                                 z3="0.2006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.579337"
                                 y3="-2.713679"
                                 z3="0.219075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.165267"
                                 y3="1.07007"
                                 z3="0.408097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.453199"
                                 y3="-0.463871"
                                 z3="0.66594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.05831"
                                 y3="0.976114"
                                 z3="-0.899789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.622867"
                                 y3="-0.391685"
                                 z3="-0.39101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.237312"
                                 y3="0.493957"
                                 z3="0.003181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.961819"
                                 y3="-0.859987"
                                 z3="0.044886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.260983"
                                 y3="1.576309"
                                 z3="0.212849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.352586"
                                 y3="-1.468534"
                                 z3="0.298371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.721474"
                                 y3="0.292183"
                                 z3="-0.315083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.40179"
                                 y3="-1.271983"
                                 z3="-0.276798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.666221"
                                 y3="1.705811"
                                 z3="1.158973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.783482"
                                 y3="-0.702862"
                                 z3="1.693226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.445916"
                                 y3="0.866662"
                                 z3="-1.811568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.772656"
                                 y3="1.80033"
                                 z3="-1.045691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.60826"
                                 y3="-0.291652"
                                 z3="0.093715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.661577"
                                 y3="-1.222295"
                                 z3="-1.112819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.050944"
                                 y3="0.680458"
                                 z3="-1.293803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.421596"
                                 y3="0.645648"
                                 z3="0.460599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.91949"
                                 y3="-1.838279"
                                 z3="0.515779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.536388"
                                 y3="-1.80017"
                                 z3="-1.23593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2/c11-9-5-1-2-6(5)10(12)8-4-3-7(8)9/h5-6H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,12,3,4,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1CCCCC3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4s5;;s7;s1s3s7;s2s4s8;s7;s8s11;s3;s4;s5;s5;s6;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.638853 0.000000 2.457393 3.833510 0.000000 3.869897 2.454579 1.581886 0.000000 3.379127 4.129623 1.586480 2.211611 0.000000 4.551524 3.152757 2.213572 1.578125 1.564754 0.000000 2.420727 3.692662 2.503647 2.931814 3.450935 3.980042 0.000000 3.694526 2.416957 2.895089 2.524862 3.658532 3.641331 1.382317 0.000000 1.268292 4.371518 1.525971 2.702970 2.641461 3.543196 1.472638 2.540653 0.000000 4.374726 1.268104 2.667771 1.534863 3.212692 2.605576 2.542889 1.470458 3.107225 0.000000 3.358512 4.496208 4.029250 4.354529 4.863742 5.388453 1.531256 2.133883 2.825192 3.595316 0.000000 4.503484 3.348357 4.321827 4.050030 5.033344 5.102465 2.133762 1.531906 3.596606 2.820645 1.596959 0.000000 2.661795 4.647216 1.104054 2.235169 2.219164 2.777969 3.351857 3.838112 2.150822 3.541574 4.839737 5.241890 0.000000 4.477386 2.768839 2.275310 1.105224 3.101324 2.268356 3.662489 3.205993 3.400878 2.139939 5.031705 4.660622 2.469996 0.000000 3.440888 4.206341 2.246564 2.812190 1.103787 2.233078 3.260664 3.496416 2.741416 3.331719 4.465046 4.661991 3.094643 3.854988 0.000000 3.696952 5.175573 2.287024 3.130056 1.100413 2.292591 4.345870 4.713062 3.291971 4.283540 5.744020 6.066728 2.468537 3.840065 1.794030 0.000000 5.195014 3.880246 2.814487 2.236378 2.235313 1.102708 4.909679 4.605542 4.298198 3.467903 6.369734 6.100740 2.982641 2.461167 3.106046 2.524454 0.000000 5.324137 2.886848 3.131624 2.280212 2.289610 1.101099 4.403670 3.821067 4.258043 2.717266 5.648652 5.132162 3.837392 2.985758 2.515913 3.025410 1.793887 0.000000 3.602353 5.194989 4.563408 5.043549 5.132946 5.844370 2.237456 2.920531 3.294910 4.328649 1.103268 2.295153 5.414711 5.848725 4.530398 5.935486 6.871332 6.023796 0.000000 3.598024 5.229807 4.606757 5.003682 5.655903 6.191675 2.236815 2.913805 3.304087 4.329034 1.103083 2.293702 5.243811 5.516402 5.376269 6.478500 7.101550 6.555140 1.793466 0.000000 5.222291 3.618860 5.015509 4.586061 5.890936 5.799364 2.920925 2.238586 4.338068 3.300069 2.295301 1.103124 5.831210 4.979307 5.638263 6.933843 6.721734 5.846373 3.104175 2.534768 0.000000 5.217432 3.557988 4.964207 4.617317 5.378847 5.414392 2.913077 2.236896 4.321694 3.287892 2.293503 1.103192 5.974060 5.333415 4.827225 6.417612 6.465314 5.231438 2.534095 3.105452 1.793517 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2161343 1.0413960 0.6119342</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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 22018 LenC2= 4107 LenP2D= 14740.</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= 140 RedAO= T EigKep= 5.04D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22.</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">-536.480580330817</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.556217242142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075636911325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.632089127854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075871885712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.171170300833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.460918827021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.686468949060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515298648227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.722279779681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035810830621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725879016006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003599236325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725906390987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027374981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725907005496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000614509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725983062573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076057077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725982513362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000549210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725983277069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000763707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725983276976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725983289057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725983289993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725983290034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725983290068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.725983290061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-536.725983290</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.348266935799e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.611649063133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.601754322267e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   402653184 MDV=   353860726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860726 LenY=   353840685</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=   9870 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">1.10962274e-01 -5.73659384e-02 -8.99941974e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011639887 0.043651417 0.000372004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009153992 -0.041851543 -0.003953827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032521298 0.000421143 0.000629334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003572464 -0.005054455 0.016277058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015738543 0.017183339 -0.007303562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002836837 -0.017234681 -0.016508060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007626391 0.049346844 0.003386200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026723995 -0.043479991 0.002489849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023077227 -0.036828553 0.003945511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388269 0.045576273 0.005917829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017376482 0.010480673 -0.005114822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013081549 -0.016577533 -0.000789500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000668495 0.002856099 -0.000073972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004288007 -0.006826332 0.004947198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004110330 -0.002289142 -0.001872116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001003443 0.006200816 -0.003331397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001760933 0.001867758 0.003391138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002361414 -0.006610911 -0.001446365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001535035 0.004185427 -0.003763390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002254893 0.003263569 0.003538371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001149114 -0.004728302 0.003181357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000526509 -0.003551916 -0.003918838</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049346844</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015961239</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">-536.738127689385</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738151811657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024122272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738151580194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000231463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738151886776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738151935229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738151940961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738151941608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738151941640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738151941652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738151941651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-536.738151942</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.341698076254e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.598294243030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.539250437408e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   402653184 MDV=   353860726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860726 LenY=   353840685</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=   9870 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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.766035 -18.765389 -10.001213 -9.999810 -9.944604 -9.944138 -9.929029 -9.928023 -9.927206 -9.927163 -9.916488 -9.913390 -0.957389 -0.955331 -0.824761 -0.790623 -0.680448 -0.660523 -0.618064 -0.610739 -0.562919 -0.535596 -0.512348 -0.469672 -0.459203 -0.438151 -0.410408 -0.403211 -0.383274 -0.376461 -0.365625 -0.358957 -0.343100 -0.340400 -0.336366 -0.329385 -0.314810 -0.308692 -0.295340 -0.281725 -0.254858 -0.211730 -0.206730 -0.135831 -0.060076 0.026078 0.053924 0.057650 0.070522 0.080053 0.090382 0.095620 0.113150 0.132203 0.136070 0.150070 0.153360 0.161423 0.168336 0.183460 0.193173 0.202660 0.209665 0.218260 0.224249 0.234261 0.245112 0.250766 0.256945 0.261842 0.279271 0.281834 0.290194 0.305805 0.320725 0.330557 0.337703 0.347998 0.359611 0.375999 0.380145 0.389380 0.403367 0.422572 0.436470 0.446657 0.454523 0.464904 0.474242 0.488796 0.504076 0.512493 0.518795 0.537422 0.554485 0.564351 0.596773 0.610549 0.652397 0.702491 0.739757 0.754833 0.766326 0.796986 0.831325 0.854806 0.882188 0.919063 0.927321 0.958307 0.973721 0.997999 1.011494 1.033826 1.069300 1.084614 1.098569 1.102272 1.107569 1.135831 1.206920 1.209058 1.212541 1.313360 1.396048 1.493772 1.646090 1.720688 22.307762 22.533334 22.538873 22.545322 22.588845 22.591689 22.606338 22.639842 22.678625 22.748214 41.523386 41.555455</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">29.117042 29.117027 15.955159 15.955248 15.952411 15.952445 15.956804 15.956588 15.958569 15.956349 15.958163 15.957949 2.614240 2.646998 1.507176 1.372117 1.484289 1.760110 1.448005 1.495665 1.526707 1.442959 1.423139 1.226411 0.974228 0.912805 1.845983 1.550919 1.151506 2.079740 1.461712 1.496525 1.439990 1.331158 1.431110 1.468747 1.475701 1.413689 1.527881 1.547776 1.589752 2.349504 2.294610 1.897000 1.954263 1.802127 1.301249 1.326632 1.230942 1.317921 1.283826 1.209740 1.123809 1.522225 1.276683 1.365638 1.470190 1.405290 1.259205 1.417985 1.501804 1.670229 1.689686 1.106852 1.153988 1.698450 1.600266 1.357886 1.151216 1.234407 2.471128 1.803174 1.241358 1.839312 2.164772 1.554440 2.228588 1.886704 1.711264 2.030248 1.967350 1.772640 1.573290 1.655931 1.670715 2.084493 2.261886 2.748504 1.652981 1.881103 1.897964 2.463300 2.186135 2.746505 2.092947 2.546686 2.062618 1.863517 1.862209 2.104587 2.690689 2.640505 2.352012 2.600478 2.612060 2.593363 2.583239 3.073113 3.054728 2.873770 2.995205 3.071825 2.862668 3.081967 2.575365 2.863760 2.804996 2.815973 2.664500 2.866132 2.796810 2.758581 2.709293 2.811465 2.719385 2.931820 5.134208 5.229950 57.424847 57.412734 57.411895 57.408343 57.406601 57.404576 57.391136 57.387719 57.365197 57.382663 105.845092 105.840742</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.341698076254D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1149.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T19:09:29.000+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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.152674 -0.152424 -0.218159 -0.220474 -0.486795 -0.478483 0.155639 0.134337 -0.018302 -0.024999 -0.536668 -0.537809 0.275531 0.273997 0.240506 0.253077 0.235286 0.250697 0.252169 0.251903 0.251418 0.252227</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="38">-9.94414 -9.92903 -9.92802 -9.92721 -9.92716 -9.91649 -9.91339 -0.95739 -0.95533 -0.82476 -0.79062 -0.68045 -0.66052 -0.61806 -0.61074 -0.56292 -0.53560 -0.51235 -0.46967 -0.45920 -0.43815 -0.41041 -0.40321 -0.38327 -0.37646 -0.36563 -0.35896 -0.34310 -0.34040 -0.33637 -0.32939 -0.31481 -0.30869 -0.29534 -0.28172 -0.25486 -0.21173 -0.20673</array>
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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">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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>
                        </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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">1.13256 0.85911 0.98038 0.86566 1.32359 1.07305 0.95769 0.41945 0.21908 0.34509 1.13256 0.85911 0.97994 0.86700 1.32441 1.06144 0.96908 0.42563 0.21444 0.34622 1.17434 0.81403 0.72514 0.63188 0.86936 0.87023 0.87782 0.10955 0.04056 0.11248 1.17435 0.81403 0.72677 0.60288 0.86396 0.84373 0.90741 0.08002 -0.02333 0.21352 1.17435 0.81424 0.72988 0.63376 0.88005 0.88323 0.86969 0.21765 0.16986 0.09326 1.17433 0.81424 0.72862 0.63798 0.88550 0.88344 0.87101 0.11591 0.16191 0.18389 1.17453 0.81371 0.76527 0.47410 0.89127 0.92460 0.72716 -0.00393 -0.10412 0.18547 1.17452 0.81370 0.76487 0.47485 0.89346 0.92173 0.73053 -0.01612 -0.07556 0.18333 1.17461 0.81371 0.79040 0.35380 0.92216 0.86554 0.68333 0.14139 0.08089 0.19491 1.17461 0.81370 0.78794 0.37902 0.91452 0.86565 0.68964 0.15839 0.06033 0.18183 1.17431 0.81422 0.72874 0.65556 0.87181 0.84194 0.93889 0.12644 0.11712 0.25002 1.17431 0.81422 0.72849 0.65619 0.84192 0.87196 0.93812 0.12230 0.11875 0.25046 0.51155 0.21504 0.51207 0.21680 0.51297 0.25688 0.51561 0.22997 0.51373 0.25804 0.51360 0.23706 0.50854 0.24233 0.50836 0.24283 0.50862 0.24268 0.50841 0.24235</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.175660 -0.179848 -0.225392 -0.203348 -0.465980 -0.456833 0.151943 0.134689 -0.020742 -0.025622 -0.519043 -0.516707 0.273408 0.271131 0.230144 0.254421 0.228228 0.249346 0.249123 0.248810 0.248695 0.249239</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">9.67851038e-02 -6.36712086e-02 -1.26177919e-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">0.2460 -0.1618 -0.3207</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4354</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.7930 -92.0363 -65.9574</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1904 -1.4068 0.1760</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4693 -19.7741 6.3048 -7.1904 -1.4068 0.1760</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.6323 -4.8452 2.1573 2.3113 0.2488 1.8613 1.9435 -0.9086 -4.5978 -1.5347</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1233.1652 -1189.9273 -176.5506 2.1300 -1.0326 -48.4827 11.2973 -6.7891 9.4634 -369.5512 -235.2621 -179.8196 3.2294 2.8526 4.0798</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">-536.7381519</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.708E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.782E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.0140657,-14.7015498,4.6874841,-5.3458769,-1.0458923,0.1308594</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0967851 -0.0636712 -0.1261779</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="0.55848337"
                        y3="2.80915404"
                        z3="0.20060025">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002135 -0.000017828 -0.000021126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018751 -0.000016466 0.000024036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000021427 -0.000001966 -0.000094550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000091945 -0.000031285 0.000022391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000024242 0.000005015 0.000082936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021718 0.000017146 -0.000060039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000054810 -0.000046730 -0.000119878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000043452 0.000036332 0.000065082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010305 0.000030544 0.000091297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000064978 0.000016739 -0.000022434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000045103 0.000034975 0.000086390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008000 -0.000029741 -0.000070771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003048 0.000005181 0.000009952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020239 0.000011549 -0.000002985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013473 -0.000008631 -0.000006706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005633 -0.000007715 -0.000011398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000184 -0.000010604 0.000011163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002957 0.000005171 0.000001514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000017437 -0.000015972 0.000007412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007417 0.000007791 0.000009774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014726 0.000021634 0.000005464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009271 -0.000005141 -0.000007526</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5793371"
                        y3="-2.71367873"
                        z3="0.21907539"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.16526687"
                        y3="1.07007022"
                        z3="0.40809692"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.45319924"
                        y3="-0.46387095"
                        z3="0.66593981"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.05831021"
                        y3="0.97611416"
                        z3="-0.89978869"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.62286746"
                        y3="-0.39168545"
                        z3="-0.39101022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.23731175"
                        y3="0.49395724"
                        z3="0.00318082"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96181927"
                        y3="-0.85998678"
                        z3="0.04488595"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.26098263"
                        y3="1.57630871"
                        z3="0.21284861"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.35258577"
                        y3="-1.46853442"
                        z3="0.29837084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7214743"
                        y3="0.2921825"
                        z3="-0.31508312"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.40178964"
                        y3="-1.27198301"
                        z3="-0.27679815"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.66622093"
                        y3="1.7058112"
                        z3="1.15897279"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.78348234"
                        y3="-0.70286178"
                        z3="1.69322557"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.44591621"
                        y3="0.86666184"
                        z3="-1.81156751"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.772656"
                        y3="1.80033013"
                        z3="-1.04569058"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.60826017"
                        y3="-0.29165163"
                        z3="0.09371529"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.66157711"
                        y3="-1.22229452"
                        z3="-1.11281917"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.05094392"
                        y3="0.68045829"
                        z3="-1.2938027"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.42159649"
                        y3="0.64564789"
                        z3="0.46059933"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.91948997"
                        y3="-1.83827857"
                        z3="0.51577868"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.53638808"
                        y3="-1.80017039"
                        z3="-1.23593011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10O2/c11-9-5-1-2-6(5)10(12)8-4-3-7(8)9/h5-6H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,12,3,4,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1CCCCC3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4s5;;s7;s1s3s7;s2s4s8;s7;s8s11;s3;s4;s5;s5;s6;s6;s11;s11;s12;s12;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145279</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10O2)]</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="0.55848"
                        y3="2.80915"
                        z3="0.2006"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.57934"
                        y3="-2.71368"
                        z3="0.21908"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.16527"
                        y3="1.07007"
                        z3="0.4081"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.4532"
                        y3="-0.46387"
                        z3="0.66594"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.05831"
                        y3="0.97611"
                        z3="-0.89979"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.62287"
                        y3="-0.39169"
                        z3="-0.39101"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.23731"
                        y3="0.49396"
                        z3="0.00318"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96182"
                        y3="-0.85999"
                        z3="0.04489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.26098"
                        y3="1.57631"
                        z3="0.21285"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.35259"
                        y3="-1.46853"
                        z3="0.29837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.72147"
                        y3="0.29218"
                        z3="-0.31508"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.40179"
                        y3="-1.27198"
                        z3="-0.2768"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.66622"
                        y3="1.70581"
                        z3="1.15897"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.78348"
                        y3="-0.70286"
                        z3="1.69323"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.44592"
                        y3="0.86666"
                        z3="-1.81157"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.77266"
                        y3="1.80033"
                        z3="-1.04569"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.60826"
                        y3="-0.29165"
                        z3="0.09372"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.66158"
                        y3="-1.2223"
                        z3="-1.11282"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.05094"
                        y3="0.68046"
                        z3="-1.2938"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4216"
                        y3="0.64565"
                        z3="0.4606"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.91949"
                        y3="-1.83828"
                        z3="0.51578"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.53639"
                        y3="-1.80017"
                        z3="-1.23593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H10O2/c11-9-5-1-2-6(5)10(12)8-4-3-7(8)9/h5-6H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,12,3,4,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1CCCCC3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4s5;;s7;s1s3s7;s2s4s8;s7;s8s11;s3;s4;s5;s5;s6;s6;s11;s11;s12;s12;/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-24185.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=000145279-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">000145279</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000158 0.000046 0.009438 0.002997</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">-5.628641e-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">673.4612416743</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="0.558483"
                                 y3="2.809154"
                                 z3="0.2006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.579337"
                                 y3="-2.713679"
                                 z3="0.219075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.165267"
                                 y3="1.07007"
                                 z3="0.408097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.453199"
                                 y3="-0.463871"
                                 z3="0.66594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.05831"
                                 y3="0.976114"
                                 z3="-0.899789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.622867"
                                 y3="-0.391685"
                                 z3="-0.39101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.237312"
                                 y3="0.493957"
                                 z3="0.003181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.961819"
                                 y3="-0.859987"
                                 z3="0.044886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.260983"
                                 y3="1.576309"
                                 z3="0.212849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.352586"
                                 y3="-1.468534"
                                 z3="0.298371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.721474"
                                 y3="0.292183"
                                 z3="-0.315083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.40179"
                                 y3="-1.271983"
                                 z3="-0.276798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.666221"
                                 y3="1.705811"
                                 z3="1.158973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.783482"
                                 y3="-0.702862"
                                 z3="1.693226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.445916"
                                 y3="0.866662"
                                 z3="-1.811568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.772656"
                                 y3="1.80033"
                                 z3="-1.045691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.60826"
                                 y3="-0.291652"
                                 z3="0.093715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.661577"
                                 y3="-1.222295"
                                 z3="-1.112819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.050944"
                                 y3="0.680458"
                                 z3="-1.293803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.421596"
                                 y3="0.645648"
                                 z3="0.460599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.91949"
                                 y3="-1.838279"
                                 z3="0.515779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.536388"
                                 y3="-1.80017"
                                 z3="-1.23593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2/c11-9-5-1-2-6(5)10(12)8-4-3-7(8)9/h5-6H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,12,3,4,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1CCCCC3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4s5;;s7;s1s3s7;s2s4s8;s7;s8s11;s3;s4;s5;s5;s6;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.638853 0.000000 2.457393 3.833510 0.000000 3.869896 2.454579 1.581886 0.000000 3.379127 4.129623 1.586480 2.211611 0.000000 4.551523 3.152757 2.213571 1.578125 1.564754 0.000000 2.420727 3.692662 2.503647 2.931814 3.450935 3.980041 0.000000 3.694526 2.416956 2.895088 2.524862 3.658532 3.641330 1.382317 0.000000 1.268291 4.371518 1.525971 2.702970 2.641461 3.543196 1.472639 2.540654 0.000000 4.374725 1.268105 2.667771 1.534863 3.212691 2.605576 2.542889 1.470457 3.107225 0.000000 3.358512 4.496208 4.029250 4.354528 4.863741 5.388453 1.531255 2.133884 2.825192 3.595316 0.000000 4.503484 3.348357 4.321827 4.050030 5.033344 5.102465 2.133762 1.531907 3.596606 2.820645 1.596959 0.000000 2.661795 4.647216 1.104054 2.235169 2.219165 2.777968 3.351858 3.838112 2.150822 3.541573 4.839737 5.241890 0.000000 4.477386 2.768839 2.275310 1.105224 3.101325 2.268356 3.662489 3.205993 3.400878 2.139939 5.031704 4.660622 2.469996 0.000000 3.440888 4.206342 2.246564 2.812191 1.103788 2.233078 3.260665 3.496416 2.741417 3.331719 4.465046 4.661991 3.094644 3.854989 0.000000 3.696952 5.175573 2.287024 3.130056 1.100413 2.292591 4.345870 4.713061 3.291971 4.283540 5.744019 6.066729 2.468537 3.840065 1.794030 0.000000 5.195014 3.880245 2.814487 2.236378 2.235313 1.102708 4.909679 4.605541 4.298199 3.467903 6.369734 6.100740 2.982641 2.461167 3.106047 2.524454 0.000000 5.324137 2.886848 3.131624 2.280212 2.289610 1.101099 4.403670 3.821066 4.258044 2.717265 5.648652 5.132162 3.837392 2.985758 2.515914 3.025410 1.793887 0.000000 3.602353 5.194989 4.563408 5.043549 5.132946 5.844370 2.237456 2.920531 3.294910 4.328649 1.103268 2.295153 5.414712 5.848726 4.530398 5.935486 6.871332 6.023796 0.000000 3.598024 5.229807 4.606756 5.003681 5.655902 6.191674 2.236814 2.913805 3.304086 4.329034 1.103082 2.293702 5.243811 5.516402 5.376269 6.478500 7.101550 6.555139 1.793466 0.000000 5.222291 3.618860 5.015509 4.586061 5.890937 5.799364 2.920925 2.238587 4.338068 3.300070 2.295302 1.103124 5.831211 4.979307 5.638264 6.933844 6.721734 5.846373 3.104175 2.534768 0.000000 5.217432 3.557988 4.964207 4.617316 5.378847 5.414391 2.913076 2.236895 4.321694 3.287892 2.293503 1.103192 5.974059 5.333415 4.827225 6.417612 6.465314 5.231437 2.534094 3.105452 1.793517 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10O2</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="-0.468627"
                                 y3="2.822333"
                                 z3="-0.274201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.435487"
                                 y3="-2.742479"
                                 z3="-0.164203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.181445"
                                 y3="1.008194"
                                 z3="-0.432143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.405932"
                                 y3="-0.541825"
                                 z3="-0.654423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.062266"
                                 y3="0.905802"
                                 z3="0.883376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.571561"
                                 y3="-0.495445"
                                 z3="0.40842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.24555"
                                 y3="0.542643"
                                 z3="-0.030638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.027136"
                                 y3="-0.822272"
                                 z3="-0.040861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.22329"
                                 y3="1.578109"
                                 z3="-0.257481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.261875"
                                 y3="-1.49097"
                                 z3="-0.272245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.738687"
                                 y3="0.410502"
                                 z3="0.282126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.485002"
                                 y3="-1.166178"
                                 z3="0.280218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.713021"
                                 y3="1.605535"
                                 z3="-1.193423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.731697"
                                 y3="-0.817183"
                                 z3="-1.674019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.440617"
                                 y3="0.842403"
                                 z3="1.793255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.809874"
                                 y3="1.702308"
                                 z3="1.015926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.563041"
                                 y3="-0.447663"
                                 z3="-0.071839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.571113"
                                 y3="-1.310751"
                                 z3="1.148484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.057071"
                                 y3="0.833865"
                                 z3="1.249905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.418857"
                                 y3="0.775797"
                                 z3="-0.505732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.021586"
                                 y3="-1.727644"
                                 z3="-0.503182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.647207"
                                 y3="-1.666864"
                                 z3="1.249773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2/c11-9-5-1-2-6(5)10(12)8-4-3-7(8)9/h5-6H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,12,3,4,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1CCCCC3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4s5;;s7;s1s3s7;s2s4s8;s7;s8s11;s3;s4;s5;s5;s6;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2161342 1.0413961 0.6119342</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= 22018 LenC2= 4107 LenP2D= 14740.</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= 140 RedAO= T EigKep= 5.04D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22.</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">-536.506266189474</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.570107422400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063841232926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.634219792409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064112370009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.230301342580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.403918449829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.709720792714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.479419450134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.737641996583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027921203869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.737970996299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000328999716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738062231279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091234980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738069368850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007137571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738155076681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085707831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738154644382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000432299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738155281079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000636696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738155257708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738155297725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738155298524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738155298552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738155298568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.738155298585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-536.738155299</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.341697690173e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.598294110040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.539249440499e+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=50194231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79306 IEndB=       79306 NGot=   402653184 MDV=   353860494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860494 LenY=   353840453</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=   9870 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652820 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=50121525.</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= 9870 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 4.73D+02 1.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 67 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 7.89D+01 9.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 3.25D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.07D-04 1.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 1.08D-08 9.74D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 1.96D-12 1.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 9.49D-16 3.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 314 with 69 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 107.37 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">120.185 -3.963 130.669 -1.915 -0.826 71.263</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">180.825 -31.706 353.602 -4.137 -6.264 119.148</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">PT825.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T19:13:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.76604 -18.76539 -10.00122 -9.99981 -9.94461 -9.94415 -9.92903 -9.92802 -9.92721 -9.92716 -9.91649 -9.91339 -0.95739 -0.95533 -0.82476 -0.79062 -0.68045 -0.66052 -0.61807 -0.61074 -0.56292 -0.53560 -0.51235 -0.46967 -0.45920 -0.43815 -0.41041 -0.40321 -0.38327 -0.37646 -0.36563 -0.35896 -0.34310 -0.34040 -0.33637 -0.32939 -0.31481 -0.30869 -0.29534 -0.28173 -0.25486 -0.21173 -0.20673</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.13583 -0.06008 0.02607 0.05391 0.05764 0.07052 0.08005 0.09038 0.09562 0.11315 0.13220 0.13607 0.15007 0.15336 0.16142 0.16833 0.18346 0.19317 0.20266 0.20966 0.21825 0.22424 0.23426 0.24511 0.25076 0.25695 0.26181 0.27927 0.28183 0.29018 0.30580 0.32071 0.33055 0.33770 0.34799 0.35961 0.37599 0.38013 0.38938 0.40337 0.42256 0.43647 0.44667 0.45452 0.46490 0.47423 0.48879 0.50409 0.51250 0.51880 0.53742 0.55448 0.56435 0.59678 0.61054 0.65239 0.70250 0.73975 0.75483 0.76633 0.79699 0.83133 0.85481 0.88218 0.91906 0.92732 0.95831 0.97372 0.99800 1.01149 1.03383 1.06930 1.08461 1.09855 1.10226 1.10756 1.13583 1.20693 1.20906 1.21254 1.31335 1.39604 1.49377 1.64609 1.72069 22.30776 22.53333 22.53887 22.54532 22.58884 22.59169 22.60634 22.63984 22.67862 22.74821 41.52339 41.55545</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.175665 -0.179847 -0.225435 -0.203326 -0.465875 -0.456870 0.151849 0.134656 -0.020706 -0.025587 -0.519018 -0.516682 0.273413 0.271129 0.230111 0.254404 0.228231 0.249349 0.249123 0.248806 0.248702 0.249238</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.175665 -0.179847 0.047978 0.067802 0.018640 0.020710 0.151849 0.134656 -0.020706 -0.025587 -0.021089 -0.018742</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">-1.00156913e-01 -5.67808475e-02 1.26952374e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.20184606e+02 -3.96295241e+00 1.30668759e+02 -1.91497602e+00 -8.26328151e-01 7.12633112e+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">-0.0248 -0.0003 -0.0002 2.9196 8.3304 11.1756 45.1414 80.3643 140.9022</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">45.1180 80.2940 140.9020 149.9734 225.6069 250.6428 261.0657 329.3375 374.8251 415.9858 482.4553 539.2459 563.6975 662.1473 686.4785 727.0752 733.9465 786.2044 804.6320 874.6211 878.2216 917.5510 946.8338 965.2689 981.2268 996.2286 1017.7075 1042.1579 1057.5461 1089.3639 1112.6150 1121.9675 1156.8405 1178.6552 1188.6406 1203.6603 1206.0935 1235.5011 1242.7980 1253.6935 1295.2086 1325.6608 1361.5198 1430.9853 1439.8974 1461.4991 1472.8343 1562.6359 1577.0553 1622.5793 3019.6538 3022.8856 3027.1975 3029.9770 3036.4899 3046.5691 3085.3171 3098.8201 3100.4062 3116.8758</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">6.7444 2.5282 2.4130 3.8107 2.9023 4.4812 3.7941 8.9657 3.0819 8.2265 5.9547 3.6797 4.9228 2.7913 3.8424 3.5649 1.7617 1.5170 2.0622 2.5985 2.5408 3.0133 2.2613 2.6632 5.3651 2.2297 2.3524 1.4106 1.4369 2.2463 3.1366 1.1625 1.3860 1.3928 1.4172 1.3156 1.4204 1.3655 1.4806 1.3964 1.6034 6.1838 6.4113 1.1068 1.1298 1.0848 1.1070 11.1475 11.5859 9.7166 1.0816 1.0573 1.0590 1.0623 1.0661 1.0856 1.1062 1.1069 1.1043 1.1071</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0081 0.0096 0.0282 0.0505 0.0870 0.1659 0.1524 0.5729 0.2551 0.8387 0.8166 0.6304 0.9216 0.7211 1.0669 1.1104 0.5591 0.5525 0.7866 1.1712 1.1546 1.4947 1.1944 1.4620 3.0434 1.3038 1.4355 0.9026 0.9469 1.5706 2.2877 0.8622 1.0929 1.1400 1.1798 1.1230 1.2174 1.2281 1.3473 1.2931 1.5848 6.4028 7.0024 1.3353 1.3801 1.3652 1.4148 16.0378 16.9775 15.0722 5.8106 5.6921 5.7177 5.7464 5.7917 5.9367 6.2042 6.2625 6.2543 6.3369</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">10.6628 0.3756 0.0304 0.2215 0.4251 1.8435 4.1430 17.0781 0.2580 1.1966 2.0976 0.4875 0.3740 7.8891 4.1143 0.7949 7.4942 1.8471 0.4139 2.5120 1.0899 23.4717 9.6024 25.5435 2.8428 6.6267 3.1530 20.3646 13.6395 11.1939 24.5388 0.2358 5.1330 8.1336 5.7962 15.6081 18.8840 2.1927 2.8639 10.5648 0.8053 42.8064 19.2691 11.9493 25.2202 10.5113 6.8972 13.6578 338.1713 42.3105 14.1564 9.7756 25.0291 17.3835 29.2700 10.5554 0.0193 7.8315 20.0736 37.0993</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.35" size="3">-0.000018078 0.000012019 -0.000004955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000020153 -0.000051049 0.000030704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001859 -0.000007187 -0.000008091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000016286 -0.000036867 0.000011943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000008893 0.000008738 -0.000012710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000008188 -0.000022977 0.000001244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000166 0.000006141 0.000009211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000014028 0.000017926 0.000003349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000007337 0.000002291 -0.000003213</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.579337"
                        y3="-2.713679"
                        z3="0.219075"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.165267"
                        y3="1.07007"
                        z3="0.408097"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.453199"
                        y3="-0.463871"
                        z3="0.66594"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.05831"
                        y3="0.976114"
                        z3="-0.899789"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.622867"
                        y3="-0.391685"
                        z3="-0.39101"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.237312"
                        y3="0.493957"
                        z3="0.003181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.961819"
                        y3="-0.859987"
                        z3="0.044886"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.260983"
                        y3="1.576309"
                        z3="0.212849"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.352586"
                        y3="-1.468534"
                        z3="0.298371"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.721474"
                        y3="0.292183"
                        z3="-0.315083"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.40179"
                        y3="-1.271983"
                        z3="-0.276798"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.666221"
                        y3="1.705811"
                        z3="1.158973"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.783482"
                        y3="-0.702862"
                        z3="1.693226"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.445916"
                        y3="0.866662"
                        z3="-1.811568"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.772656"
                        y3="1.80033"
                        z3="-1.045691"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.60826"
                        y3="-0.291652"
                        z3="0.093715"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.661577"
                        y3="-1.222295"
                        z3="-1.112819"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.050944"
                        y3="0.680458"
                        z3="-1.293803"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.421596"
                        y3="0.645648"
                        z3="0.460599"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.91949"
                        y3="-1.838279"
                        z3="0.515779"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.536388"
                        y3="-1.80017"
                        z3="-1.23593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10O2/c11-9-5-1-2-6(5)10(12)8-4-3-7(8)9/h5-6H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,12,3,4,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:22O1O1CCCCC3C3C3C3CCHHHHHHHHHH/rB:;;s3;s3;s4s5;;s7;s1s3s7;s2s4s8;s7;s8s11;s3;s4;s5;s5;s6;s6;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
