<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102847</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-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="2.7041"
                        y3="-1.1279"
                        z3="0.8486"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.6669"
                        y3="0.7467"
                        z3="-0.2723"/>
                  <atom elementType="C" id="a3" x3="0.5903" y3="1.0216" z3="0.7900"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7654"
                        y3="0.4778"
                        z3="0.4055"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.8452"
                        y3="1.7042"
                        z3="-0.1150"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1911"
                        y3="-0.6833"
                        z3="-0.1784"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6411"
                        y3="1.2802"
                        z3="-0.3080"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1079"
                        y3="-0.8133"
                        z3="0.7737"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0219"
                        y3="-1.5480"
                        z3="-1.4003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8930"
                        y3="0.7779"
                        z3="-0.6628"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3597"
                        y3="-1.3157"
                        z3="0.4186"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2524"
                        y3="-0.5201"
                        z3="-0.2997"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.2484"
                        y3="0.8958"
                        z3="-1.2758"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8853"
                        y3="0.6107"
                        z3="1.7646"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.4916"
                        y3="2.1038"
                        z3="0.9506"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.2950"
                        y3="1.6245"
                        z3="0.8810"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.6280"
                        y3="1.4830"
                        z3="-0.8487"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5272"
                        y3="2.7416"
                        z3="-0.2627"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.3695"
                        y3="2.2911"
                        z3="-0.5977"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4212"
                        y3="-1.4408"
                        z3="1.3343"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9596"
                        y3="-1.6555"
                        z3="-1.6317"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5485"
                        y3="-1.0948"
                        z3="-2.2439"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4454"
                        y3="-2.5385"
                        z3="-1.2123"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.5879"
                        y3="1.3971"
                        z3="-1.2226"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.6396"
                        y3="-2.3263"
                        z3="0.7016"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2270"
                        y3="-0.9113"
                        z3="-0.5763"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</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/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,9,12,10,11,7,8,3,2,6,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26O1CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s4;s6;s7;s8;s10s11;s2;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;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-14474.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=000102847.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000102847</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 3 5 6 13 4 14 15 7 8 16 17 18 9 10 19 11 20 21 22 23 12 24 12 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2311 1.5372 1.5264 1.5259 1.0974 1.5105 1.098 1.0985 1.3856 1.3856 1.0958 1.0955 1.0951 1.5064 1.3948 1.0861 1.3948 1.0861 1.0925 1.0929 1.0935 1.3949 1.0861 1.3949 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 3 3 5 5 6 2 2 2 4 4 14 3 3 7 2 2 2 16 16 17 1 1 2 4 4 10 4 4 11 6 6 6 21 21 22 7 7 12 8 8 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">5 6 13 6 13 13 4 14 15 14 15 15 7 8 8 16 17 18 17 18 18 2 9 9 10 19 19 11 20 20 21 22 23 22 23 23 12 24 24 12 25 25 11 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">110.9305 111.4473 109.9086 108.4408 107.6606 108.3359 112.8485 110.9946 109.8848 109.4114 108.1349 105.2502 119.331 119.3204 121.3486 111.4026 110.8507 110.8666 107.5039 108.1021 107.9671 122.2031 121.0749 116.7061 119.3214 121.2201 119.4584 119.329 121.2814 119.3896 109.724 109.5093 109.6928 110.2328 108.8964 108.7669 120.0094 120.0034 119.9872 120.0001 120.005 119.9949 119.9916 120.0076 120.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 5 6 6 6 13 13 13 3 3 3 6 6 6 13 13 13 3 3 5 5 13 13 2 2 14 14 15 15 3 3 8 8 3 3 7 7 1 1 1 2 2 2 4 4 19 19 4 4 20 20 7 7 24 24 8 8 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">4 14 15 4 14 15 4 14 15 16 17 18 16 17 18 16 17 18 1 9 1 9 1 9 7 8 7 8 7 8 10 19 10 19 11 20 11 20 21 22 23 21 22 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">159.4977 -77.2731 38.7289 -79.5635 43.6657 159.6677 40.5524 163.7816 -80.2164 58.219 177.8869 -62.2159 -64.4783 55.1895 175.0868 178.5094 -61.8227 58.0746 -58.2078 120.3541 64.1755 -117.2626 -179.2466 -0.6847 -90.0091 89.9982 145.8869 -34.1057 31.7526 -148.24 -179.9917 0.1627 0.0008 -179.8448 -179.9928 0.087 0.0147 -179.9055 117.4888 -121.3938 -2.0976 -61.0904 60.027 179.3232 -0.0154 -179.9643 179.833 -0.116 -0.0157 -179.9971 179.906 -0.0753 0.0143 -179.9763 179.9633 -0.0273 0.0014 179.9919 179.9827 -0.0267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4813 LenP2D= 16798.</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= 148 RedAO= T EigKep= 1.00D-03 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 27 out of a maximum of 141</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00067 0.00130 0.00219 0.00370 0.00451 0.01620 0.02145 0.02157 0.02160 0.02162 0.02180 0.02215 0.02253 0.02279 0.02869 0.03835 0.04315 0.04771 0.05338 0.05381 0.05560 0.05736 0.06338 0.07207 0.09206 0.12868 0.14164 0.15445 0.15790 0.15973 0.15998 0.16002 0.16005 0.16017 0.16037 0.16189 0.16304 0.16888 0.17591 0.21988 0.22014 0.22138 0.23058 0.24672 0.24977 0.26121 0.28118 0.28917 0.30985 0.31830 0.33414 0.33867 0.33972 0.34016 0.34154 0.34254 0.34310 0.34426 0.34890 0.34948 0.35261 0.35266 0.35276 0.35356 0.36558 0.42361 0.43168 0.46316 0.46426 0.47800 0.51757 0.86744</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.70193718D-10.</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">0.00036053 0.00000007</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">2.38267 2.94320 2.94156 2.91341 2.09377 2.87778 2.08910 2.09241 2.68335 2.68306 2.08752 2.08925 2.08822 2.87477 2.67042 2.07470 2.67158 2.07146 2.09416 2.08960 2.08085 2.67322 2.07158 2.67259 2.07129 2.07100 1.93511 1.94674 1.90832 1.88308 1.89526 1.89413 1.97474 1.87721 1.88155 1.92760 1.91984 1.87971 2.10322 2.11280 2.06698 1.92327 1.95423 1.92121 1.88704 1.89220 1.88425 2.11455 2.12654 2.04196 2.11146 2.08318 2.08848 2.10761 2.07865 2.09691 1.89784 1.94297 1.93356 1.86483 1.90038 1.92236 2.09556 2.09354 2.09406 2.09911 2.08982 2.09425 2.08565 2.09830 2.09923 2.96395 -1.18553 0.83700 -1.22019 0.91351 2.93605 0.87482 3.00853 -1.25212 1.02650 3.12749 -1.05962 -1.11002 0.99097 3.08705 3.12342 -1.05877 1.03730 -0.67542 2.48385 1.45393 -1.66998 -2.77878 0.38049 -1.48315 1.63694 2.69472 -0.46837 0.62219 -2.54090 3.11850 -0.03505 -0.00215 3.12748 -3.11832 0.01854 0.00221 3.13907 1.87234 -2.36098 -0.21549 -1.28706 0.76280 2.90829 0.00050 3.13439 -3.12911 0.00479 -0.00062 -3.13805 -3.13743 0.00832 0.00114 3.13690 -3.13275 0.00301 -0.00108 -3.13683 3.13634 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00010 0.00009 0.00011 0.00012 0.00011 0.00008 0.00008 0.00007 0.00007 0.00005 0.00005 0.00011 0.00009 0.00010 0.00006 0.00004 0.00005 -0.00052 -0.00056 -0.00054 -0.00058 -0.00048 -0.00052 0.00020 0.00020 0.00021 0.00021 0.00020 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00040 0.00039 0.00034 0.00044 0.00043 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 0.00004 0.00003 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 0.00008 0.00008 0.00008 0.00004 0.00005 0.00004 0.00007 0.00005 0.00006 0.00011 0.00009 0.00010 0.00006 0.00005 0.00005 -0.00050 -0.00055 -0.00051 -0.00056 -0.00045 -0.00050 0.00024 0.00023 0.00024 0.00023 0.00024 0.00023 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00036 0.00034 0.00031 0.00041 0.00039 0.00036 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">2.38266 2.94323 2.94155 2.91342 2.09377 2.87778 2.08910 2.09241 2.68335 2.68305 2.08752 2.08925 2.08822 2.87477 2.67042 2.07470 2.67159 2.07146 2.09416 2.08961 2.08085 2.67322 2.07158 2.67259 2.07129 2.07100 1.93510 1.94669 1.90831 1.88313 1.89529 1.89413 1.97474 1.87721 1.88154 1.92761 1.91985 1.87971 2.10322 2.11280 2.06697 1.92326 1.95422 1.92123 1.88704 1.89221 1.88426 2.11452 2.12656 2.04197 2.11146 2.08318 2.08848 2.10761 2.07866 2.09691 1.89786 1.94293 1.93357 1.86482 1.90041 1.92235 2.09556 2.09354 2.09406 2.09911 2.08982 2.09425 2.08565 2.09830 2.09923 2.96401 -1.18547 0.83706 -1.22011 0.91360 2.93613 0.87486 3.00857 -1.25208 1.02656 3.12754 -1.05956 -1.10991 0.99107 3.08714 3.12348 -1.05872 1.03735 -0.67592 2.48330 1.45342 -1.67054 -2.77923 0.38000 -1.48291 1.63718 2.69496 -0.46814 0.62242 -2.54068 3.11849 -0.03507 -0.00215 3.12748 -3.11831 0.01854 0.00221 3.13907 1.87270 -2.36064 -0.21518 -1.28665 0.76319 2.90865 0.00050 3.13438 -3.12910 0.00479 -0.00062 -3.13806 -3.13743 0.00832 0.00114 3.13690 -3.13275 0.00302 -0.00108 -3.13684 3.13635 0.00059</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">0.000003 0.000001 0.001763 0.000361</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">-7.473009e-09</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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 3 5 6 13 4 14 15 7 8 16 17 18 9 10 19 11 20 21 22 23 12 24 12 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2609 1.5575 1.5566 1.5417 1.108 1.5229 1.1055 1.1073 1.42 1.4198 1.1047 1.1056 1.105 1.5213 1.4131 1.0979 1.4137 1.0962 1.1082 1.1058 1.1011 1.4146 1.0962 1.4143 1.0961 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 3 3 5 5 6 2 2 2 4 4 14 3 3 7 2 2 2 16 16 17 1 1 2 4 4 10 4 4 11 6 6 6 21 21 22 7 7 12 8 8 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">5 6 13 6 13 13 4 14 15 14 15 15 7 8 8 16 17 18 17 18 18 2 9 9 10 19 19 11 20 20 21 22 23 22 23 23 12 24 24 12 25 25 11 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">110.8738 111.5399 109.3388 107.8926 108.5904 108.5255 113.1443 107.556 107.8048 110.4435 109.9987 107.6997 120.5057 121.0543 118.429 110.1954 111.9694 110.0775 108.1194 108.4151 107.9597 121.1548 121.8417 116.9954 120.978 119.3575 119.661 120.7571 119.098 120.1444 108.738 111.3238 110.7848 106.847 108.8838 110.1432 120.0669 119.9508 119.9808 120.2701 119.7377 119.9918 119.4988 120.2236 120.2768</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">5 5 5 6 6 6 13 13 13 3 3 3 6 6 6 13 13 13 3 3 5 5 13 13 2 2 14 14 15 15 3 3 8 8 3 3 7 7 1 1 1 2 2 2 4 4 19 19 4 4 20 20 7 7 24 24 8 8 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">4 14 15 4 14 15 4 14 15 16 17 18 16 17 18 16 17 18 1 9 1 9 1 9 7 8 7 8 7 8 10 19 10 19 11 20 11 20 21 22 23 21 22 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">169.8219 -67.9259 47.9567 -69.9117 52.3405 168.2231 50.1238 172.376 -71.7414 58.8139 179.192 -60.7119 -63.5995 56.7787 176.8747 178.9589 -60.663 59.433 -38.699 142.314 83.3041 -95.683 -159.2123 21.8006 -84.9784 93.79 154.396 -26.8356 35.6486 -145.5831 178.6768 -2.0081 -0.1234 179.1917 -178.6666 1.0622 0.1267 179.8555 107.2774 -135.2743 -12.3469 -73.743 43.7053 166.6327 0.0285 179.5872 -179.2845 0.2742 -0.0356 -179.7972 -179.7616 0.4768 0.0652 179.731 -179.4934 0.1724 -0.0617 -179.7273 179.6993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.7041"
                                 y3="-1.1279"
                                 z3="0.8486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.6669"
                                 y3="0.7467"
                                 z3="-0.2723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.5903" y3="1.0216" z3="0.7900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.7654"
                                 y3="0.4778"
                                 z3="0.4055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.8452"
                                 y3="1.7042"
                                 z3="-0.1150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.1911"
                                 y3="-0.6833"
                                 z3="-0.1784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6411"
                                 y3="1.2802"
                                 z3="-0.3080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1079"
                                 y3="-0.8133"
                                 z3="0.7737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.0219"
                                 y3="-1.5480"
                                 z3="-1.4003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.8930"
                                 y3="0.7779"
                                 z3="-0.6628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3597"
                                 y3="-1.3157"
                                 z3="0.4186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2524"
                                 y3="-0.5201"
                                 z3="-0.2997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.2484"
                                 y3="0.8958"
                                 z3="-1.2758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8853"
                                 y3="0.6107"
                                 z3="1.7646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.4916"
                                 y3="2.1038"
                                 z3="0.9506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.2950"
                                 y3="1.6245"
                                 z3="0.8810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.6280"
                                 y3="1.4830"
                                 z3="-0.8487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.5272"
                                 y3="2.7416"
                                 z3="-0.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.3695"
                                 y3="2.2911"
                                 z3="-0.5977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.4212"
                                 y3="-1.4408"
                                 z3="1.3343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.9596"
                                 y3="-1.6555"
                                 z3="-1.6317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.5485"
                                 y3="-1.0948"
                                 z3="-2.2439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.4454"
                                 y3="-2.5385"
                                 z3="-1.2123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.5879"
                                 y3="1.3971"
                                 z3="-1.2226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.6396"
                                 y3="-2.3263"
                                 z3="0.7016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.2270"
                                 y3="-0.9113"
                                 z3="-0.5763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,9,12,10,11,7,8,3,2,6,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26O1CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s4;s6;s7;s8;s10s11;s2;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.417918 0.000000 3.015284 1.537244 0.000000 3.848641 2.539253 1.510457 0.000000 2.994866 1.526414 2.523795 3.848559 0.000000 1.231084 1.525943 2.531214 3.229549 2.476292 0.000000 5.100729 3.350934 2.500325 1.385561 4.510423 4.307886 0.000000 3.825693 3.350706 2.500201 1.385575 4.770178 3.436102 2.416013 0.000000 2.387348 2.581484 3.667388 3.890221 3.592579 1.506444 4.754935 3.880942 0.000000 6.102781 4.576697 3.781983 2.399585 5.838241 5.312045 1.394791 2.789629 5.487254 0.000000 5.085493 4.576499 3.781985 2.399710 6.041151 4.633154 2.789808 1.394814 4.749819 2.415988 0.000000 6.096549 5.079867 4.281428 2.770971 6.493254 5.447297 2.416079 2.415995 5.485083 1.394924 1.394936 0.000000 3.275286 1.097445 2.171739 2.656480 2.133246 2.141618 3.071418 3.560003 2.566313 4.188181 4.558521 4.818168 0.000000 2.677652 2.185945 1.098048 2.142341 2.927430 2.674846 3.335656 2.642443 3.996053 4.493971 4.006589 4.760316 3.075249 0.000000 3.917837 2.172219 1.098495 2.126278 2.614310 3.454109 2.609751 3.331541 4.604801 3.977007 4.483962 4.739793 2.643647 1.745550 0.000000 2.815301 2.179758 2.772575 4.245924 1.095759 2.768910 5.088944 5.033876 4.109729 6.433614 6.390166 6.990122 3.061268 2.759564 2.844930 0.000000 3.248264 2.172622 3.482219 4.678184 1.095455 2.684556 5.300651 5.507624 3.474303 6.561644 6.729883 7.187052 2.487914 3.887499 3.668771 1.767137 0.000000 4.029803 2.172518 2.796097 4.051234 1.095052 3.442384 4.417292 5.188968 4.466557 5.778820 6.388086 6.636553 2.463469 3.368459 2.454089 1.773550 1.771787 0.000000 5.511403 3.422102 2.716276 2.158565 4.282657 4.658405 1.086099 3.403891 5.185022 2.148270 3.875870 3.396610 3.043038 3.672646 2.428170 4.938468 5.068632 3.936934 0.000000 3.178256 3.424395 2.717132 2.159206 4.760343 3.112263 3.404284 1.086087 3.668551 3.875672 2.147542 3.396077 3.880707 2.469970 3.680301 4.838563 5.450699 5.360592 4.308013 0.000000 3.077910 2.849352 3.628757 3.417130 4.140465 2.138655 4.139343 3.281738 1.092512 4.658619 3.916241 4.561173 2.592142 4.083630 4.584717 4.746173 4.193284 4.864773 4.697820 3.278698 0.000000 3.096589 2.838230 4.185480 4.524856 3.529114 2.136202 5.190480 4.749149 1.092867 5.967982 5.588214 6.144968 2.567093 4.662943 4.966559 4.209139 3.123613 4.317820 5.433693 4.662869 1.792701 0.000000 2.510782 3.504597 4.486080 4.693035 4.400501 2.139015 5.665661 4.421137 1.093520 6.308643 5.219584 6.113240 3.637480 4.605791 5.481461 4.736485 4.207518 5.365435 6.185162 3.988422 1.778535 1.777385 0.000000 7.089059 5.379499 4.652839 3.385606 6.534972 6.230189 2.154110 3.875756 6.338379 1.086126 3.400191 2.154057 4.862502 5.436111 4.675954 7.200775 7.226091 6.334314 2.472051 4.961794 5.492312 6.701345 7.203455 0.000000 5.478403 5.379382 4.652795 3.385746 6.855275 5.177790 3.875969 2.154176 5.172361 3.400273 1.086161 2.154178 5.422968 4.709656 5.430672 7.131654 7.496466 7.301322 4.962028 2.470975 4.341486 6.091711 5.437395 4.297153 0.000000 7.079365 6.130207 5.367426 3.856968 7.554446 6.434463 3.400226 3.400131 6.335070 2.154167 2.154106 1.085997 5.808177 5.825110 5.804088 8.070594 8.216319 7.685131 4.291984 4.291256 5.344953 6.980112 6.897333 2.480900 2.480946 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6943358 0.5773254 0.5022241</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.90135 -9.90021 -9.89921 -9.89706 -9.89613 -9.89160 -9.88781 -0.96662 -0.79100 -0.74351 -0.69340 -0.68073 -0.67195 -0.61836 -0.56673 -0.55091 -0.52768 -0.47006 -0.46173 -0.43179 -0.41568 -0.41119 -0.40362 -0.39365 -0.37811 -0.37175 -0.36847 -0.35591 -0.34424 -0.33575 -0.32276 -0.31301 -0.31029 -0.29981 -0.29597 -0.28266 -0.22965 -0.22185 -0.19721</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.05890 -0.03517 -0.02973 0.08388 0.08826 0.09592 0.10400 0.11447 0.11561 0.13258 0.13907 0.14109 0.14682 0.15925 0.16056 0.16705 0.17397 0.18139 0.18834 0.19432 0.20170 0.20714 0.21088 0.23518 0.24106 0.24319 0.25472 0.27011 0.28407 0.29151 0.29869 0.31043 0.32329 0.33378 0.33725 0.35144 0.35676 0.36871 0.37317 0.37965 0.38973 0.39695 0.40400 0.41141 0.42532 0.43822 0.43895 0.45364 0.46295 0.47871 0.49932 0.50402 0.52358 0.54202 0.56069 0.58374 0.60003 0.62129 0.63743 0.64252 0.66593 0.67651 0.73955 0.75525 0.76939 0.81013 0.84983 0.88101 0.90843 0.91342 0.92825 0.95820 0.96229 0.98069 1.00741 1.04151 1.07400 1.08563 1.09468 1.10896 1.12642 1.13941 1.14191 1.16145 1.17423 1.22537 1.25695 1.31583 1.36233 1.41029 1.51511 1.70579 22.31798 22.43897 22.53123 22.56324 22.59492 22.63019 22.64237 22.68158 22.69225 22.70055 22.81009 41.55533</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.13249 0.85918 0.97550 0.84785 0.98279 1.27576 1.13084 0.32441 0.39984 0.26770 1.17428 0.81406 0.73038 0.55514 0.87438 0.86536 0.90860 0.04805 0.02975 0.12805 1.17422 0.81411 0.72148 0.71066 0.86833 0.92848 0.89874 0.08232 0.24145 0.17381 1.17435 0.81390 0.75860 0.35072 0.89578 0.90960 0.80520 -0.11480 -0.18191 0.08489 1.17421 0.81430 0.72668 0.69404 0.89152 0.89605 0.93703 0.16801 0.19458 0.24104 1.17466 0.81381 0.79815 0.32804 0.68751 0.90597 0.85897 0.12700 0.05804 0.03136 1.17434 0.81401 0.75165 0.53020 0.90588 0.92257 0.81405 0.08337 0.22688 0.21079 1.17433 0.81401 0.75224 0.53386 0.91323 0.91391 0.81741 0.13938 0.12528 0.24221 1.17417 0.81424 0.73023 0.70560 0.93426 0.92073 0.90383 0.22396 0.20928 0.17933 1.17438 0.81411 0.75656 0.50378 0.90957 0.90999 0.80432 0.09397 0.04643 0.22097 1.17438 0.81410 0.75627 0.50653 0.90206 0.92323 0.79864 0.01536 0.16751 0.17965 1.17437 0.81414 0.75487 0.51656 0.91773 0.90335 0.80675 0.15366 0.02356 0.18278 0.52073 0.24201 0.51362 0.23566 0.51656 0.27122 0.51162 0.24199 0.51531 0.26502 0.51480 0.26060 0.52109 0.23582 0.51971 0.22141 0.50763 0.23647 0.50958 0.25767 0.50960 0.23768 0.52110 0.24906 0.52094 0.24636 0.52055 0.24599</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0946 1.2269 -2.3164</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8406</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.2406 -68.3220 -73.6360</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1548 -4.0867 0.5816</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1744 3.7442 -1.5698 5.1548 -4.0867 0.5816</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.3574 -3.4907 6.8219 -14.1721 5.5571 -27.4132 -1.1903 -0.1028 -0.2542 13.2792</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2157.4468 -651.3982 -324.4938 31.8131 4.1952 -15.7319 -14.7693 3.2792 -7.5540 -472.6664 -428.7724 -169.1412 6.6104 -4.4114 -6.2444</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="2.114351"
                                 y3="-1.365573"
                                 z3="0.818548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.640741"
                                 y3="0.757165"
                                 z3="-0.298424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.56867"
                                 y3="1.100635"
                                 z3="0.777878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.803486"
                                 y3="0.520302"
                                 z3="0.462459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.94326"
                                 y3="1.576979"
                                 z3="-0.065237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.011458"
                                 y3="-0.739054"
                                 z3="-0.270782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.702544"
                                 y3="1.216726"
                                 z3="-0.387829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.205334"
                                 y3="-0.736462"
                                 z3="0.986797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.268508"
                                 y3="-1.411647"
                                 z3="-1.610848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.967237"
                                 y3="0.674447"
                                 z3="-0.709407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.469728"
                                 y3="-1.282259"
                                 z3="0.667299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.355434"
                                 y3="-0.579618"
                                 z3="-0.1824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.243778"
                                 y3="1.002983"
                                 z3="-1.303215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.935821"
                                 y3="0.718476"
                                 z3="1.74808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.505281"
                                 y3="2.20354"
                                 z3="0.852712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.352299"
                                 y3="1.365578"
                                 z3="0.938898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.722597"
                                 y3="1.336404"
                                 z3="-0.811611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.728065"
                                 y3="2.658687"
                                 z3="-0.133874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.412807"
                                 y3="2.195919"
                                 z3="-0.791039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.518888"
                                 y3="-1.284635"
                                 z3="1.642453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.299085"
                                 y3="-1.558153"
                                 z3="-2.127398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.888785"
                                 y3="-0.774497"
                                 z3="-2.268129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.749079"
                                 y3="-2.392324"
                                 z3="-1.470037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.650885"
                                 y3="1.229699"
                                 z3="-1.362126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.764234"
                                 y3="-2.252272"
                                 z3="1.084103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.337402"
                                 y3="-1.000544"
                                 z3="-0.426569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,9,12,10,11,7,8,3,2,6,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26O1CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s4;s6;s7;s8;s10s11;s2;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.444985 0.000000 2.910836 1.557476 0.000000 3.492434 2.570855 1.522856 0.000000 3.182260 1.556608 2.564454 3.928503 0.000000 1.260854 1.541710 2.562378 3.169784 2.504898 0.000000 4.763643 3.375906 2.555536 1.419965 4.670904 4.199117 0.000000 3.382957 3.461627 2.562356 1.419813 4.865144 3.453877 2.439623 0.000000 2.434719 2.611570 3.860962 4.179495 3.431631 1.521261 4.916643 4.389899 0.000000 5.684968 4.627008 3.859571 2.465532 6.013609 5.194014 1.413127 2.823486 5.707662 0.000000 4.587330 4.689118 3.862937 2.463239 6.165411 4.610434 2.819006 1.413742 5.259047 2.443671 0.000000 5.615886 5.173221 4.375384 2.852737 6.658693 5.369988 2.449714 2.452458 5.861865 1.414607 1.414273 0.000000 3.296943 1.107976 2.190035 2.746247 2.179518 2.165628 3.092641 3.777297 2.641051 4.265347 4.784912 4.991353 0.000000 2.568311 2.164853 1.105503 2.171931 2.838126 2.712415 3.430937 2.698322 4.194744 4.612487 4.094972 4.881257 3.079964 0.000000 3.915206 2.169420 1.107256 2.167593 2.679357 3.491371 2.717947 3.404085 4.716745 4.103257 4.586486 4.870580 2.575798 1.786746 0.000000 3.001031 2.197854 2.800841 4.267556 1.104667 2.773203 5.228173 5.019252 3.922855 6.567427 6.401625 7.073527 3.099097 2.629236 2.969027 0.000000 3.541829 2.221037 3.539677 4.772285 1.105584 2.743724 5.442983 5.640528 3.210131 6.723281 6.884001 7.359727 2.548997 3.834055 3.724650 1.789484 0.000000 4.180720 2.196619 2.814570 4.171350 1.105040 3.475186 4.666266 5.315503 4.354339 6.058458 6.571909 6.891875 2.512334 3.243194 2.474122 1.792383 1.787975 0.000000 5.264583 3.411280 2.754523 2.179501 4.459282 4.539860 1.097882 3.435492 5.219071 2.176647 3.916830 3.442070 2.956833 3.761119 2.526072 5.136962 5.206876 4.218156 0.000000 2.760310 3.549640 2.760397 2.175127 4.805363 3.218816 3.432185 1.096169 4.285986 3.919650 2.180989 3.445741 4.125184 2.477860 3.720212 4.743913 5.557200 5.408127 4.339958 0.000000 3.062735 2.970282 4.005408 3.930413 4.096935 2.150680 4.442503 4.079891 1.108182 5.019632 4.700043 5.138590 2.691051 4.509361 4.864311 4.708085 3.997895 4.878306 4.820090 4.194236 0.000000 3.236772 2.789864 4.263474 4.771319 3.222599 2.181824 5.346102 5.230469 1.105768 6.230734 6.130924 6.586237 2.607019 4.708819 4.928433 3.883270 2.696774 4.045693 5.432206 5.212017 1.777939 0.000000 2.587416 3.538414 4.691276 4.983839 4.215037 2.171543 5.832098 4.941184 1.101137 6.531455 5.747730 6.496845 3.717778 4.829209 5.617095 4.504295 3.909562 5.224796 6.231718 4.646953 1.797344 1.809373 0.000000 6.687953 5.418123 4.732961 3.455435 6.729433 6.093369 2.178407 3.919687 6.486739 1.096231 3.438550 2.180062 4.900265 5.565303 4.809115 7.372771 7.394774 6.651437 2.503740 5.015853 5.732361 6.899632 7.354606 0.000000 4.965617 5.511071 4.737512 3.452266 6.968475 5.189680 3.915063 2.176538 5.770434 3.438542 1.096077 2.179752 5.688597 4.791307 5.531504 7.107876 7.651883 7.467687 5.012875 2.507919 5.225525 6.736313 6.077818 4.346758 0.000000 6.580933 6.232508 5.471307 3.948659 7.731897 6.356153 3.443874 3.446330 6.723807 2.182417 2.182686 1.095928 5.994348 5.957433 5.945948 8.160548 8.400784 7.962190 4.347812 4.352311 5.913860 7.460578 7.296855 2.514071 2.514719 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6236298 0.5641807 0.5046131</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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4809 LenP2D= 16671.</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= 148 RedAO= T EigKep= 1.10D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-501.829839917029</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.882540952152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052701035123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.030522414123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147981461971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.411483208179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.619039205943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.039052285542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.627569077362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.105967513411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066915227869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106352440422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000384927011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106408173717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055733295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106409992867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001819150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106500932767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090939900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106501072723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106501175403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106501271941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106501280033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106501281002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106501281077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.106501281083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-502.106501281</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.002215654810e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.513714642924e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.385394688911e+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=62531841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86090 IEndB=       86090 NGot=   939524096 MDV=   878646156</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646156 LenY=   878623811</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.30635235e-01 4.82718535e-01 -9.11338686e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018097583 -0.010782506 0.037935575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003463555 0.002673795 -0.000422462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007932135 0.003585200 0.005690522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031029906 0.011827225 0.011451544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008169716 0.004328005 0.001110188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019045293 0.004573328 -0.026333240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010850871 0.008448690 -0.009516435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005267425 -0.016885952 0.003800191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006094393 -0.004957270 0.002449309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008152727 0.007690565 -0.007575028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003414604 -0.012566834 0.002683511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012266538 -0.005103761 -0.003522174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005297220 0.000332315 -0.004242202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006702827 -0.003839317 0.002508526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002922603 0.006689884 -0.002142954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651256 -0.001488251 0.005335933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005977784 0.000239657 -0.004455628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002225242 0.005998233 -0.001071412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003468282 0.006435031 -0.000291062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005781903 -0.001865818 0.004093988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007803741 0.001629615 -0.005206340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100869 0.003344176 -0.009666066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002234381 -0.005419277 0.000477596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004837335 0.003713807 -0.003355461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002157707 -0.006256616 0.001821698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006242482 -0.002343924 -0.001558117</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037935575</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009066805</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116031608399</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116110966289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079357890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116110015446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000950843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116111568186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001552739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116148979201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037411016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116149105019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116149111417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116149193304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116149203636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116149204416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116149204426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116149204431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-502.116149204</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.994454298892e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.497170544454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.308337247478e+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=62531841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86090 IEndB=       86090 NGot=   939524096 MDV=   878646156</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646156 LenY=   878623811</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-18.755577 -9.989658 -9.917623 -9.910759 -9.903545 -9.902070 -9.901652 -9.901488 -9.900640 -9.899288 -9.898721 -9.897077 -0.950867 -0.774462 -0.736469 -0.687507 -0.668921 -0.667232 -0.614589 -0.565337 -0.541149 -0.521371 -0.467143 -0.454742 -0.430707 -0.408159 -0.406611 -0.396035 -0.392323 -0.371763 -0.367950 -0.360660 -0.357441 -0.340129 -0.334905 -0.320379 -0.311790 -0.306270 -0.299161 -0.289348 -0.284648 -0.221666 -0.215345 -0.199107 -0.065130 -0.034447 -0.032553 0.078690 0.088770 0.092709 0.101271 0.111133 0.111713 0.130244 0.134991 0.142424 0.146178 0.153837 0.161985 0.167152 0.171433 0.175043 0.180592 0.182371 0.198206 0.203409 0.212114 0.227063 0.236457 0.245476 0.256301 0.270363 0.282091 0.286527 0.292941 0.298072 0.322496 0.327844 0.333537 0.339898 0.348378 0.352381 0.368263 0.375225 0.381672 0.388542 0.403013 0.406740 0.417706 0.427271 0.436325 0.437925 0.458168 0.473714 0.484339 0.496538 0.513217 0.530975 0.565975 0.576009 0.587475 0.616119 0.633589 0.638153 0.657994 0.673975 0.721941 0.745957 0.776231 0.793148 0.848424 0.858236 0.893391 0.910769 0.929189 0.932158 0.959779 0.990767 1.012683 1.039058 1.061236 1.068118 1.077846 1.089119 1.115224 1.123537 1.147244 1.164227 1.174802 1.201861 1.250736 1.316897 1.339250 1.409958 1.504332 1.691993 22.320661 22.430086 22.533513 22.558616 22.585082 22.617930 22.636217 22.666053 22.681505 22.683733 22.783017 41.547174</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">29.116980 15.956953 15.957659 15.955717 15.955992 15.956075 15.956092 15.955078 15.954744 15.956485 15.957075 15.954827 2.634045 1.472020 1.450323 1.524819 1.603519 1.458219 1.481882 1.448374 1.427999 1.443837 1.456535 1.042049 1.214062 1.277551 1.141117 1.285921 1.245406 1.214302 1.184172 1.057940 1.633821 1.276794 1.210002 1.185778 1.293121 1.671872 1.216110 1.367590 1.546637 1.136140 1.247387 2.239695 2.023690 1.391574 1.408235 1.092815 1.084635 1.404698 1.185842 1.148999 1.101187 1.107696 1.150872 1.183129 1.097254 1.171650 1.222978 1.184927 1.469424 1.185651 1.169099 1.176860 1.286261 1.258710 1.219679 1.305268 1.101913 1.157465 1.297132 1.279701 1.433001 1.265837 1.378934 1.259822 1.489461 1.458873 1.578276 1.593053 1.691466 2.070775 1.584155 1.621549 2.036178 1.583465 2.040253 1.695065 2.299999 2.299740 1.897306 2.131012 2.086702 2.343872 2.123174 2.200421 1.970065 2.308980 1.942507 1.969069 2.272253 2.605329 2.412667 2.258637 2.199964 1.822510 2.368106 2.569475 2.629229 2.443406 2.939247 2.742260 3.044204 2.856244 2.905687 2.943175 2.999463 2.946850 3.050155 3.017732 2.618745 2.632219 2.668389 2.791731 2.670867 2.662535 2.630626 2.601427 2.692910 2.612546 2.688352 2.717576 2.716942 2.792679 2.934199 5.170003 57.409884 57.414446 57.411802 57.406368 57.402789 57.381162 57.399261 57.391643 57.396351 57.382996 57.382033 105.843732</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.994454298892D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3351.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T12:33:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.196367 -0.128056 -0.613594 0.503675 -0.737455 0.216493 -0.433735 -0.425867 -0.795644 -0.234085 -0.237735 -0.247792 0.237251 0.250715 0.212218 0.246385 0.219662 0.224596 0.243091 0.258886 0.255896 0.232755 0.252719 0.229831 0.232697 0.233461</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="39">-9.90207 -9.90165 -9.90149 -9.90064 -9.89929 -9.89872 -9.89708 -0.95087 -0.77446 -0.73647 -0.68751 -0.66892 -0.66723 -0.61459 -0.56534 -0.54115 -0.52137 -0.46714 -0.45474 -0.43071 -0.40816 -0.40661 -0.39603 -0.39232 -0.37176 -0.36795 -0.36066 -0.35744 -0.34013 -0.33490 -0.32038 -0.31179 -0.30627 -0.29916 -0.28935 -0.28465 -0.22167 -0.21534 -0.19911</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.06513 -0.03445 -0.03255 0.07869 0.08877 0.09271 0.10127 0.11113 0.11171 0.13024 0.13499 0.14242 0.14618 0.15384 0.16198 0.16715 0.17143 0.17504 0.18059 0.18237 0.19821 0.20341 0.21211 0.22706 0.23646 0.24548 0.25630 0.27036 0.28209 0.28653 0.29294 0.29807 0.32250 0.32784 0.33354 0.33990 0.34838 0.35238 0.36826 0.37522 0.38167 0.38854 0.40301 0.40674 0.41771 0.42727 0.43633 0.43793 0.45817 0.47371 0.48434 0.49654 0.51322 0.53097 0.56597 0.57601 0.58747 0.61612 0.63359 0.63815 0.65799 0.67397 0.72194 0.74596 0.77623 0.79315 0.84842 0.85824 0.89339 0.91077 0.92919 0.93216 0.95978 0.99077 1.01268 1.03906 1.06124 1.06812 1.07785 1.08912 1.11522 1.12354 1.14724 1.16423 1.17480 1.20186 1.25074 1.31690 1.33925 1.40996 1.50433 1.69199 22.32066 22.43009 22.53351 22.55862 22.58508 22.61793 22.63622 22.66605 22.68151 22.68373 22.78302 41.54717</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-18.75558 -9.98966 -9.91762 -9.91076 -9.90354 -9.90207 -9.90165 -9.90149 -9.90064 -9.89929 -9.89872 -9.89708 -0.95087 -0.77446 -0.73647 -0.68751 -0.66892 -0.66723 -0.61459 -0.56534 -0.54115 -0.52137 -0.46714 -0.45474 -0.43071 -0.40816 -0.40661 -0.39603 -0.39232 -0.37176 -0.36795 -0.36066 -0.35744 -0.34013 -0.33490 -0.32038 -0.31179 -0.30627 -0.29916 -0.28935 -0.28465 -0.22167 -0.21534 -0.19911 -0.06513 -0.03445 -0.03255 0.07869 0.08877 0.09271 0.10127 0.11113 0.11171 0.13024 0.13499 0.14242 0.14618 0.15384 0.16198 0.16715 0.17143 0.17504 0.18059 0.18237 0.19821 0.20341 0.21211 0.22706 0.23646 0.24548 0.25630 0.27036 0.28209 0.28653 0.29294 0.29807 0.32250 0.32784 0.33354 0.33990 0.34838 0.35238 0.36826 0.37522 0.38167 0.38854 0.40301 0.40674 0.41771 0.42727 0.43633 0.43793 0.45817 0.47371 0.48434 0.49654 0.51322 0.53097 0.56597 0.57601 0.58747 0.61612 0.63359 0.63815 0.65799 0.67397 0.72194 0.74596 0.77623 0.79315 0.84842 0.85824 0.89339 0.91077 0.92919 0.93216 0.95978 0.99077 1.01268 1.03906 1.06124 1.06812 1.07785 1.08912 1.11522 1.12354 1.14724 1.16423 1.17480 1.20186 1.25074 1.31690 1.33925 1.40996 1.50433 1.69199 22.32066 22.43009 22.53351 22.55862 22.58508 22.61793 22.63622 22.66605 22.68151 22.68373 22.78302 41.54717</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.224305 -0.155383 -0.582039 0.485609 -0.711094 0.246061 -0.416270 -0.410930 -0.784535 -0.229653 -0.232016 -0.243322 0.230013 0.241106 0.203315 0.239483 0.218202 0.225100 0.228776 0.261077 0.250635 0.231587 0.254063 0.222343 0.225301 0.226878</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">7.79705955e-02 6.29182560e-01 -9.76233782e-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">0.1982 1.5992 -2.4813</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9587</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.2595 -70.4447 -72.6033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.5144 -3.0454 0.6013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5096 0.3245 -1.8341 5.5144 -3.0454 0.6013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.4714 3.4394 3.2627 -8.1860 -0.3232 -22.3786 4.5548 -0.5591 -2.7936 14.9137</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2127.8714 -637.0861 -386.0311 13.9619 74.3093 -16.4084 -5.2608 56.7221 -2.8860 -471.7720 -437.1340 -171.0974 -1.6545 5.3833 -8.8068</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">-502.1161492</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.828E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.981E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.1223875,0.2412562,-1.3636437,4.0998251,-2.2641693,0.4470533</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0779706 0.6291826 -0.9762338</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="2.11435075"
                        y3="-1.36557288"
                        z3="0.81854818">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004135 -0.000001620 -0.000000004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001904 -0.000001655 0.000001493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000340 0.000001181 0.000002518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000291 -0.000000334 -0.000000201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001907 -0.000003368 0.000004080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000111 -0.000004093 0.000005493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000688 0.000001961 -0.000003128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002526 0.000001215 -0.000002445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001172 -0.000002304 0.000001381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002240 0.000004510 -0.000004375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003069 0.000002312 -0.000005173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001012 0.000003397 -0.000004803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002318 -0.000000334 0.000002046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002187 -0.000002340 0.000001330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000833 -0.000001404 0.000002079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000197 -0.000003922 0.000005493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001770 -0.000004150 0.000005585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002828 -0.000002628 0.000005210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003160 0.000002598 -0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003906 -0.000000472 -0.000002235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001544 0.000000404 -0.000000382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003305 0.000000035 0.000002507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001108 -0.000001402 0.000001428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002755 0.000005144 -0.000004462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004225 0.000002239 -0.000005769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000771 0.000005030 -0.000007326</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.64074091"
                        y3="0.75716523"
                        z3="-0.29842396"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.56867025"
                        y3="1.10063538"
                        z3="0.7778777"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.80348613"
                        y3="0.52030158"
                        z3="0.46245892"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.94326026"
                        y3="1.57697932"
                        z3="-0.06523711"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.01145822"
                        y3="-0.73905428"
                        z3="-0.27078167"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.70254373"
                        y3="1.21672601"
                        z3="-0.38782904"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.20533436"
                        y3="-0.73646229"
                        z3="0.98679697"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.26850802"
                        y3="-1.41164735"
                        z3="-1.61084844"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.96723654"
                        y3="0.67444701"
                        z3="-0.70940668"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.46972839"
                        y3="-1.28225896"
                        z3="0.6672986"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.35543423"
                        y3="-0.57961807"
                        z3="-0.18240017"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.24377803"
                        y3="1.00298309"
                        z3="-1.30321468"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.93582074"
                        y3="0.71847603"
                        z3="1.74807988"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.50528092"
                        y3="2.20353976"
                        z3="0.85271246"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.35229887"
                        y3="1.36557818"
                        z3="0.9388977"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.72259718"
                        y3="1.33640384"
                        z3="-0.81161089"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.72806513"
                        y3="2.6586874"
                        z3="-0.13387386"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.41280668"
                        y3="2.19591878"
                        z3="-0.79103939"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.51888754"
                        y3="-1.28463549"
                        z3="1.64245262"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.29908544"
                        y3="-1.55815331"
                        z3="-2.12739834"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8887854"
                        y3="-0.77449737"
                        z3="-2.26812901"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.74907907"
                        y3="-2.39232411"
                        z3="-1.47003729"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.65088473"
                        y3="1.2296986"
                        z3="-1.36212632"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.7642344"
                        y3="-2.25227225"
                        z3="1.08410278"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.33740245"
                        y3="-1.00054383"
                        z3="-0.42656896"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,9,12,10,11,7,8,3,2,6,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26O1CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s4;s6;s7;s8;s10s11;s2;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102847</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14O)]</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="2.11435"
                        y3="-1.36557"
                        z3="0.81855"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.64074"
                        y3="0.75717"
                        z3="-0.29842"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.56867"
                        y3="1.10064"
                        z3="0.77788"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.80349"
                        y3="0.5203"
                        z3="0.46246"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.94326"
                        y3="1.57698"
                        z3="-0.06524"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.01146"
                        y3="-0.73905"
                        z3="-0.27078"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.70254"
                        y3="1.21673"
                        z3="-0.38783"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.20533"
                        y3="-0.73646"
                        z3="0.9868"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.26851"
                        y3="-1.41165"
                        z3="-1.61085"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.96724"
                        y3="0.67445"
                        z3="-0.70941"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.46973"
                        y3="-1.28226"
                        z3="0.6673"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.35543"
                        y3="-0.57962"
                        z3="-0.1824"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.24378"
                        y3="1.00298"
                        z3="-1.30322"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.93582"
                        y3="0.71848"
                        z3="1.74808"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.50528"
                        y3="2.20354"
                        z3="0.85271"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.3523"
                        y3="1.36558"
                        z3="0.9389"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.7226"
                        y3="1.3364"
                        z3="-0.81161"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.72807"
                        y3="2.65869"
                        z3="-0.13387"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.41281"
                        y3="2.19592"
                        z3="-0.79104"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.51889"
                        y3="-1.28464"
                        z3="1.64245"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.29909"
                        y3="-1.55815"
                        z3="-2.1274"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.88879"
                        y3="-0.7745"
                        z3="-2.26813"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.74908"
                        y3="-2.39232"
                        z3="-1.47004"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.65089"
                        y3="1.2297"
                        z3="-1.36213"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.76423"
                        y3="-2.25227"
                        z3="1.0841"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.3374"
                        y3="-1.00054"
                        z3="-0.42657"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</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/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,9,12,10,11,7,8,3,2,6,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26O1CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s4;s6;s7;s8;s10s11;s2;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;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-6903.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=000102847-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">000102847</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000102 0.000033 0.042667 0.014596</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.417156e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">664.7752587428</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.114351"
                                 y3="-1.365573"
                                 z3="0.818548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.640741"
                                 y3="0.757165"
                                 z3="-0.298424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.56867"
                                 y3="1.100635"
                                 z3="0.777878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.803486"
                                 y3="0.520302"
                                 z3="0.462459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.94326"
                                 y3="1.576979"
                                 z3="-0.065237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.011458"
                                 y3="-0.739054"
                                 z3="-0.270782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.702544"
                                 y3="1.216726"
                                 z3="-0.387829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.205334"
                                 y3="-0.736462"
                                 z3="0.986797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.268508"
                                 y3="-1.411647"
                                 z3="-1.610848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.967237"
                                 y3="0.674447"
                                 z3="-0.709407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.469728"
                                 y3="-1.282259"
                                 z3="0.667299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.355434"
                                 y3="-0.579618"
                                 z3="-0.1824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.243778"
                                 y3="1.002983"
                                 z3="-1.303215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.935821"
                                 y3="0.718476"
                                 z3="1.74808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.505281"
                                 y3="2.20354"
                                 z3="0.852712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.352299"
                                 y3="1.365578"
                                 z3="0.938898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.722597"
                                 y3="1.336404"
                                 z3="-0.811611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.728065"
                                 y3="2.658687"
                                 z3="-0.133874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.412807"
                                 y3="2.195919"
                                 z3="-0.791039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.518888"
                                 y3="-1.284635"
                                 z3="1.642453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.299085"
                                 y3="-1.558153"
                                 z3="-2.127398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.888785"
                                 y3="-0.774497"
                                 z3="-2.268129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.749079"
                                 y3="-2.392324"
                                 z3="-1.470037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.650885"
                                 y3="1.229699"
                                 z3="-1.362126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.764234"
                                 y3="-2.252272"
                                 z3="1.084103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.337402"
                                 y3="-1.000544"
                                 z3="-0.426569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,9,12,10,11,7,8,3,2,6,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26O1CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s4;s6;s7;s8;s10s11;s2;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.444985 0.000000 2.910836 1.557477 0.000000 3.492434 2.570854 1.522855 0.000000 3.182260 1.556608 2.564454 3.928503 0.000000 1.260854 1.541709 2.562378 3.169784 2.504898 0.000000 4.763644 3.375906 2.555536 1.419965 4.670904 4.199117 0.000000 3.382957 3.461626 2.562355 1.419813 4.865143 3.453876 2.439622 0.000000 2.434718 2.611569 3.860961 4.179495 3.431631 1.521260 4.916643 4.389899 0.000000 5.684968 4.627009 3.859571 2.465532 6.013609 5.194014 1.413127 2.823486 5.707662 0.000000 4.587330 4.689118 3.862936 2.463239 6.165411 4.610433 2.819006 1.413742 5.259047 2.443672 0.000000 5.615886 5.173221 4.375383 2.852737 6.658692 5.369987 2.449714 2.452458 5.861865 1.414607 1.414273 0.000000 3.296943 1.107976 2.190035 2.746248 2.179518 2.165628 3.092641 3.777297 2.641050 4.265348 4.784912 4.991353 0.000000 2.568311 2.164853 1.105503 2.171931 2.838126 2.712415 3.430937 2.698322 4.194744 4.612488 4.094972 4.881257 3.079965 0.000000 3.915206 2.169420 1.107257 2.167593 2.679356 3.491370 2.717947 3.404085 4.716744 4.103258 4.586486 4.870580 2.575798 1.786747 0.000000 3.001031 2.197854 2.800841 4.267556 1.104668 2.773203 5.228174 5.019251 3.922854 6.567428 6.401625 7.073527 3.099098 2.629236 2.969027 0.000000 3.541829 2.221036 3.539678 4.772285 1.105584 2.743723 5.442983 5.640527 3.210131 6.723281 6.884000 7.359726 2.548997 3.834054 3.724650 1.789484 0.000000 4.180720 2.196619 2.814570 4.171349 1.105039 3.475185 4.666266 5.315503 4.354338 6.058458 6.571909 6.891875 2.512334 3.243194 2.474122 1.792384 1.787975 0.000000 5.264583 3.411281 2.754523 2.179500 4.459282 4.539860 1.097882 3.435492 5.219071 2.176647 3.916830 3.442070 2.956834 3.761119 2.526071 5.136962 5.206877 4.218156 0.000000 2.760311 3.549641 2.760396 2.175127 4.805362 3.218816 3.432185 1.096169 4.285986 3.919651 2.180988 3.445741 4.125185 2.477860 3.720212 4.743913 5.557200 5.408126 4.339957 0.000000 3.062735 2.970281 4.005407 3.930412 4.096934 2.150679 4.442503 4.079890 1.108183 5.019632 4.700043 5.138589 2.691051 4.509360 4.864310 4.708085 3.997895 4.878305 4.820090 4.194236 0.000000 3.236772 2.789864 4.263474 4.771319 3.222598 2.181824 5.346101 5.230468 1.105768 6.230734 6.130923 6.586237 2.607018 4.708818 4.928432 3.883270 2.696774 4.045692 5.432206 5.212018 1.777939 0.000000 2.587415 3.538414 4.691276 4.983839 4.215037 2.171543 5.832098 4.941184 1.101137 6.531456 5.747730 6.496845 3.717778 4.829209 5.617095 4.504295 3.909562 5.224795 6.231718 4.646954 1.797345 1.809374 0.000000 6.687953 5.418123 4.732961 3.455436 6.729433 6.093369 2.178407 3.919687 6.486739 1.096231 3.438551 2.180063 4.900265 5.565303 4.809115 7.372772 7.394774 6.651437 2.503740 5.015852 5.732361 6.899632 7.354606 0.000000 4.965616 5.511070 4.737511 3.452266 6.968474 5.189680 3.915063 2.176538 5.770434 3.438542 1.096077 2.179752 5.688597 4.791306 5.531503 7.107876 7.651882 7.467686 5.012875 2.507918 5.225524 6.736312 6.077818 4.346758 0.000000 6.580933 6.232508 5.471306 3.948659 7.731897 6.356152 3.443873 3.446330 6.723806 2.182417 2.182686 1.095928 5.994347 5.957433 5.945948 8.160547 8.400784 7.962190 4.347812 4.352311 5.913859 7.460578 7.296855 2.514072 2.514719 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.964327"
                                 y3="-1.428056"
                                 z3="-0.929155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.616623"
                                 y3="0.721549"
                                 z3="0.182712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.498109"
                                 y3="1.084896"
                                 z3="-0.838386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.871583"
                                 y3="0.550936"
                                 z3="-0.440998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.928519"
                                 y3="1.497994"
                                 z3="-0.132071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.940074"
                                 y3="-0.785602"
                                 z3="0.155472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.701419"
                                 y3="1.284901"
                                 z3="0.447242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.339151"
                                 y3="-0.699075"
                                 z3="-0.925478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.249679"
                                 y3="-1.449617"
                                 z3="1.488687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.962376"
                                 y3="0.785739"
                                 z3="0.844422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.600029"
                                 y3="-1.201787"
                                 z3="-0.530343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.416384"
                                 y3="-0.462027"
                                 z3="0.356498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.282792"
                                 y3="0.99155"
                                 z3="1.204116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.799974"
                                 y3="0.679963"
                                 z3="-1.821769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.463943"
                                 y3="2.18825"
                                 z3="-0.924764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.275474"
                                 y3="1.262027"
                                 z3="-1.153948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.739921"
                                 y3="1.24253"
                                 z3="0.574104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.750054"
                                 y3="2.586564"
                                 z3="-0.06667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.360723"
                                 y3="2.259488"
                                 z3="0.820674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.706405"
                                 y3="-1.275979"
                                 z3="-1.609876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.305992"
                                 y3="-1.55997"
                                 z3="2.059078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.923874"
                                 y3="-0.824008"
                                 z3="2.102526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.692096"
                                 y3="-2.446253"
                                 z3="1.33543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.592277"
                                 y3="1.369597"
                                 z3="1.525638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.945953"
                                 y3="-2.167216"
                                 z3="-0.917215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.395749"
                                 y3="-0.849542"
                                 z3="0.659375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.1171</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,9,12,10,11,7,8,3,2,6,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26O1CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s4;s6;s7;s8;s10s11;s2;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6236301 0.5641807 0.5046131</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= 5050 NPrTT= 25494 LenC2= 4809 LenP2D= 16671.</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= 148 RedAO= T EigKep= 1.10D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-501.855964782672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.881822988949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025858206277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.025714948330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143891959381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-501.569154140488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.456560807842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.077294484484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.508140343995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116123277553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038828793069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116216097481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092819929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116245397768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029300287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116252865042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007467273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116214287649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038577393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116214417661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116214473066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116214598055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116214613973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116214614261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116214614272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-502.116214614282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-502.116214614</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.994450689128e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.497170082274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.308335400042e+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=62532089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86338 IEndB=       86338 NGot=   402653184 MDV=   341774996</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341774996 LenY=   341752651</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652772 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=62453412.</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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 1.84D+02 6.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 3.66D+01 1.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 1.37D-01 5.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 2.24D-05 7.37D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 5.28D-09 7.29D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 6.47D-13 6.66D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 3.32D-16 2.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 357 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 114.03 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">134.605 -11.585 113.003 11.833 12.151 94.493</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">213.991 -24.211 213.651 35.998 49.970 182.249</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">PT964.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T12:37:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.75557 -9.98966 -9.91763 -9.91077 -9.90355 -9.90208 -9.90166 -9.90150 -9.90064 -9.89929 -9.89872 -9.89709 -0.95087 -0.77448 -0.73647 -0.68751 -0.66892 -0.66723 -0.61459 -0.56534 -0.54115 -0.52137 -0.46715 -0.45476 -0.43071 -0.40816 -0.40661 -0.39604 -0.39232 -0.37176 -0.36795 -0.36066 -0.35744 -0.34013 -0.33491 -0.32038 -0.31179 -0.30627 -0.29916 -0.28935 -0.28465 -0.22167 -0.21534 -0.19910</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.06513 -0.03445 -0.03255 0.07869 0.08875 0.09270 0.10127 0.11113 0.11170 0.13024 0.13499 0.14242 0.14618 0.15384 0.16198 0.16715 0.17143 0.17504 0.18059 0.18237 0.19820 0.20341 0.21212 0.22706 0.23646 0.24547 0.25628 0.27036 0.28209 0.28652 0.29291 0.29806 0.32247 0.32785 0.33353 0.33990 0.34838 0.35236 0.36824 0.37522 0.38165 0.38848 0.40300 0.40661 0.41770 0.42726 0.43632 0.43790 0.45816 0.47370 0.48433 0.49654 0.51322 0.53098 0.56597 0.57597 0.58746 0.61611 0.63358 0.63813 0.65799 0.67398 0.72194 0.74595 0.77625 0.79314 0.84843 0.85821 0.89339 0.91076 0.92919 0.93216 0.95978 0.99076 1.01268 1.03907 1.06123 1.06812 1.07784 1.08910 1.11522 1.12353 1.14724 1.16423 1.17481 1.20186 1.25073 1.31689 1.33926 1.40996 1.50433 1.69198 22.32065 22.43008 22.53351 22.55860 22.58508 22.61793 22.63621 22.66605 22.68149 22.68373 22.78301 41.54718</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.224300 -0.155538 -0.581991 0.485635 -0.711033 0.246071 -0.416274 -0.411131 -0.784509 -0.229693 -0.231978 -0.243302 0.230054 0.241111 0.203324 0.239475 0.218209 0.225098 0.228788 0.261163 0.250629 0.231577 0.254053 0.222375 0.225310 0.226875</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 C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.224300 0.074516 -0.137555 0.485635 -0.028251 0.246071 -0.187486 -0.149967 -0.048250 -0.007318 -0.006668 -0.016427</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">-1.50073598e-01 6.38235294e-01 9.61823557e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.34604846e+02 -1.15848197e+01 1.13002792e+02 1.18334079e+01 1.21510897e+01 9.44934315e+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">-7.4658 -0.0008 -0.0006 0.0005 5.3736 14.3836 34.6556 41.3849 67.8833</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">34.6074 41.2501 67.8270 90.8158 144.6828 182.5229 212.4479 246.1594 248.3419 306.1561 342.2953 399.5519 404.8229 499.6744 566.2555 577.8948 602.7535 618.2788 707.1531 720.5011 762.2119 809.5213 856.8607 890.3759 911.1991 930.6776 953.2984 979.0170 984.9025 989.9147 996.0916 1026.3273 1030.9923 1071.9331 1087.1789 1106.9530 1166.8448 1171.7725 1188.2449 1195.9627 1217.6362 1270.3598 1312.7502 1325.7597 1343.7148 1365.4099 1381.6305 1384.4805 1440.6842 1441.6704 1451.4517 1462.9991 1471.7145 1480.5435 1483.6431 1591.5562 1614.2143 1631.9767 2977.0771 2979.4964 2992.1349 2995.8162 3056.6775 3061.6546 3075.8186 3086.9536 3110.0518 3120.6497 3123.0545 3134.6593 3145.4919 3161.6607</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.5145 3.8553 4.9496 3.4794 1.0469 4.1913 1.1247 2.9775 2.7933 4.0510 2.0406 2.8229 2.8323 3.2049 3.2721 3.4330 3.0872 6.2421 1.9592 2.1905 2.0823 3.3520 1.2500 1.7758 1.5712 1.5191 1.6475 1.3923 2.0083 5.3660 1.3172 2.2139 1.9413 2.2050 1.6966 1.9927 1.4214 1.0995 1.1296 1.6825 2.4603 1.2954 1.4175 1.3472 1.4640 1.2648 5.8054 1.2567 2.1475 1.0688 1.0558 1.1079 1.0481 1.0841 2.2345 5.9906 6.1309 7.5100 1.0381 1.0349 1.0620 1.0820 1.1015 1.0949 1.0997 1.1007 1.0871 1.1004 1.0860 1.0917 1.0960 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0025 0.0039 0.0134 0.0169 0.0129 0.0823 0.0299 0.1063 0.1015 0.2237 0.1409 0.2655 0.2735 0.4714 0.6182 0.6755 0.6608 1.4059 0.5773 0.6700 0.7128 1.2942 0.5407 0.8294 0.7686 0.7753 0.8821 0.7863 1.1478 3.0981 0.7700 1.3740 1.2158 1.4927 1.1815 1.4386 1.1403 0.8895 0.9397 1.4179 2.1492 1.2317 1.4393 1.3951 1.5574 1.3893 6.5293 1.4193 2.6262 1.3088 1.3104 1.3972 1.3376 1.4001 2.8979 8.9406 9.4123 11.7847 5.4207 5.4128 5.6018 5.7213 6.0635 6.0472 6.1298 6.1798 6.1952 6.3138 6.2410 6.3202 6.3890 6.4874</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.6976 4.5171 3.5749 0.6263 0.3684 0.8324 0.8498 4.3265 0.7052 0.3297 1.4540 1.6809 0.0841 19.4671 1.5759 1.9835 3.7979 0.2856 46.1517 15.2400 42.8838 3.5173 0.1683 1.4026 2.8294 0.6006 10.1743 0.2116 4.0864 0.2446 0.3575 7.4043 3.6944 5.5833 23.6806 18.1113 20.4996 4.8620 0.6493 31.5831 0.7157 3.4316 6.6680 4.9199 8.7428 63.7239 0.2061 12.2927 7.5322 17.0875 17.6400 7.1039 18.9089 16.7207 20.0789 2.0977 8.1189 80.5119 1.5760 30.9912 26.2803 25.7102 7.5530 11.0786 36.2749 24.9035 10.2469 14.6294 0.1315 20.4970 34.7674 21.6203</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="1.576979"
                        z3="-0.065237"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.011458"
                        y3="-0.739054"
                        z3="-0.270782"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.702544"
                        y3="1.216726"
                        z3="-0.387829"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.205334"
                        y3="-0.736462"
                        z3="0.986797"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.268508"
                        y3="-1.411647"
                        z3="-1.610848"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.967237"
                        y3="0.674447"
                        z3="-0.709407"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.469728"
                        y3="-1.282259"
                        z3="0.667299"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.355434"
                        y3="-0.579618"
                        z3="-0.1824"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.243778"
                        y3="1.002983"
                        z3="-1.303215"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.935821"
                        y3="0.718476"
                        z3="1.74808"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.505281"
                        y3="2.20354"
                        z3="0.852712"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.352299"
                        y3="1.365578"
                        z3="0.938898"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.722597"
                        y3="1.336404"
                        z3="-0.811611"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.728065"
                        y3="2.658687"
                        z3="-0.133874"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.412807"
                        y3="2.195919"
                        z3="-0.791039"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.518888"
                        y3="-1.284635"
                        z3="1.642453"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.299085"
                        y3="-1.558153"
                        z3="-2.127398"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.888785"
                        y3="-0.774497"
                        z3="-2.268129"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.749079"
                        y3="-2.392324"
                        z3="-1.470037"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.650885"
                        y3="1.229699"
                        z3="-1.362126"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.764234"
                        y3="-2.252272"
                        z3="1.084103"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.337402"
                        y3="-1.000544"
                        z3="-0.426569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.1171</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,9,12,10,11,7,8,3,2,6,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26O1CCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s4;s6;s7;s8;s10s11;s2;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
