<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066169</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-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="-2.4444"
                        y3="0.3728"
                        z3="-0.0875"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.4445"
                        y3="0.3727"
                        z3="-0.0875"/>
                  <atom elementType="C" id="a3" x3="0.0000" y3="0.2962" z3="0.0369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0001"
                        y3="-1.0516"
                        z3="0.8146"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.2518"
                        y3="0.4438"
                        z3="-0.8582"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2520"
                        y3="0.4437"
                        z3="-0.8581"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0001"
                        y3="1.4289"
                        z3="1.0898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0001"
                        y3="-2.3065"
                        z3="-0.0500"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.8758"
                        y3="-1.0948"
                        z3="1.4752"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.8754"
                        y3="-1.0941"
                        z3="1.4754"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.2944"
                        y3="-0.3411"
                        z3="-1.6195"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.2492"
                        y3="1.4030"
                        z3="-1.3894"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.2889"
                        y3="-0.3331"
                        z3="-1.6285"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.2440"
                        y3="1.4144"
                        z3="-1.3679"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0408"
                        y3="2.4129"
                        z3="0.6090"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.8546"
                        y3="1.3532"
                        z3="1.7709"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.9030"
                        y3="1.4007"
                        z3="1.7099"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.8900"
                        y3="-2.3639"
                        z3="-0.6825"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0023"
                        y3="-3.1948"
                        z3="0.5908"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8875"
                        y3="-2.3613"
                        z3="-0.6859"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5484"
                        y3="1.2195"
                        z3="0.3781"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1894"
                        y3="0.4777"
                        z3="-0.7036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</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/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/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-8123.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=000066169.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000066169</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 12 12 12 12 12 12 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="22">15.9949146 15.9949146 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="22">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="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">5 21 6 22 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4217 0.9719 1.4216 0.9724 1.5561 1.546 1.5461 1.5465 1.5239 1.0978 1.0977 1.0943 1.0965 1.0947 1.0965 1.0959 1.0954 1.0959 1.0933 1.0953 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">5 6 4 4 4 5 5 6 3 3 3 8 8 9 1 1 1 3 3 11 2 2 2 3 3 13 3 3 3 15 15 16 4 4 4 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">21 22 5 6 7 6 7 7 8 9 10 9 10 10 3 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">107.8161 107.0836 111.8399 111.8394 107.1055 108.1456 108.9182 108.9235 115.4484 109.5656 109.5326 107.9995 108.0385 105.8102 111.1367 107.9783 107.9567 111.4599 111.2294 106.8893 111.1455 108.5285 107.6001 111.5312 110.3474 107.5331 111.035 111.8872 111.491 107.8108 107.5752 106.8137 111.8061 109.6281 111.7948 107.3176 108.7665 107.3292</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">21 21 21 22 22 22 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">3 11 12 3 13 14 8 9 10 8 9 10 8 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">75.7964 -161.6678 -46.4385 -179.612 57.3876 -58.6937 60.7357 -61.4261 -177.0771 -60.7359 177.1024 61.4514 179.9967 57.835 -57.816 58.8091 -61.6914 179.1259 -177.6115 61.8881 -57.2947 -59.3764 -179.8769 60.9404 -58.8119 62.4451 -178.1009 177.6084 -61.1346 58.3194 59.3768 -179.3662 -59.9122 -177.7161 -57.2078 62.3432 -56.5895 63.9188 -176.5302 61.1548 -178.3369 -58.7859 -61.2509 179.8626 60.9687 61.7444 -57.142 -176.0359 175.7667 56.8802 -62.0137</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2926 NPrTT= 14406 LenC2= 2876 LenP2D= 10563.</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= 108 RedAO= T EigKep= 4.07D-03 NBF= 108</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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 8 out of a maximum of 120</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00108 0.00228 0.00250 0.00347 0.00470 0.00953 0.01385 0.03250 0.04645 0.04789 0.04931 0.04990 0.05239 0.05306 0.05339 0.05487 0.05530 0.05657 0.05716 0.05942 0.08909 0.11715 0.11903 0.12387 0.13662 0.14152 0.14275 0.14893 0.15682 0.15888 0.16000 0.16029 0.16034 0.16112 0.16257 0.17010 0.22194 0.22288 0.22858 0.27513 0.28191 0.28386 0.28782 0.30338 0.33899 0.33964 0.34060 0.34105 0.34161 0.34182 0.34242 0.34290 0.34367 0.34404 0.34473 0.35356 0.40130 0.42827 0.52930 0.53521</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.26153658D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00172081 0.00000194 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000153 0.00000030 0.00000030</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="110">2.77680 1.87124 2.78369 1.86936 2.94751 2.94214 2.91982 2.93374 2.91718 2.09358 2.08949 2.08496 2.10457 2.09993 2.10308 2.09555 2.09104 2.08452 2.09049 2.08914 2.08764 1.89727 1.90932 1.93220 1.94730 1.90102 1.86547 1.91559 1.90182 2.02637 1.86801 1.88450 1.90818 1.89594 1.87541 1.97952 1.81586 1.92587 1.93386 1.91421 1.89091 1.88720 1.92856 1.92763 1.92004 1.90819 1.89228 1.94984 1.94288 1.91367 1.89463 1.88329 1.87713 1.96172 1.92092 1.94173 1.86869 1.89439 1.87280 1.11083 -3.06957 -1.04465 -3.13112 1.04979 -1.04389 1.21390 -0.92209 -2.93642 -0.86134 -2.99733 1.27152 -2.96149 1.18570 -0.82863 1.11422 -0.92040 -3.00712 -3.04487 1.20369 -0.88302 -0.98490 -3.01952 1.17694 -0.96595 1.14163 -3.06539 -3.08049 -0.97291 1.10325 1.13373 -3.04187 -0.96571 -2.96135 -0.84006 1.23486 -0.84340 1.27790 -2.93037 1.19386 -2.96803 -0.89311 -0.99773 -3.07885 1.13086 1.11697 -0.96415 -3.03763 -3.12454 1.07753 -0.99595</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">-0.00026 0.00008 -0.00024 0.00007 0.00003 0.00011 0.00011 -0.00009 0.00002 0.00001 0.00000 -0.00001 0.00007 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00006 -0.00008 0.00010 -0.00006 -0.00003 -0.00004 -0.00006 0.00009 0.00009 -0.00002 -0.00007 -0.00003 -0.00001 0.00004 -0.00002 -0.00005 0.00005 0.00007 -0.00005 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00006 -0.00001 -0.00004 -0.00008 0.00002 0.00005 0.00001 0.00005 -0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00005 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00005 -0.00002 -0.00005 0.00000 0.00003 0.00001 0.00004 0.00002 0.00005 -0.00002 -0.00005 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00005 -0.00003 0.00005 0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">-0.00023 -0.00002 -0.00023 0.00000 0.00005 0.00006 0.00008 -0.00013 0.00005 -0.00003 0.00005 0.00005 0.00004 0.00003 0.00008 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00007 0.00008 0.00005 0.00027 -0.00005 -0.00009 -0.00003 -0.00017 0.00006 0.00016 0.00009 -0.00016 -0.00023 0.00012 0.00002 -0.00003 0.00015 0.00007 0.00010 -0.00021 -0.00006 0.00004 -0.00004 0.00009 -0.00006 0.00007 -0.00010 -0.00017 -0.00015 0.00011 0.00001 0.00001 0.00020 -0.00017 -0.00004 0.00027 0.00004 -0.00003 -0.00006 0.00285 0.00305 0.00309 -0.00030 -0.00022 -0.00014 -0.00257 -0.00245 -0.00244 -0.00267 -0.00255 -0.00254 -0.00266 -0.00254 -0.00253 -0.00187 -0.00211 -0.00197 -0.00180 -0.00203 -0.00189 -0.00183 -0.00207 -0.00193 0.00124 0.00118 0.00107 0.00096 0.00090 0.00079 0.00115 0.00108 0.00097 -0.00183 -0.00204 -0.00180 -0.00165 -0.00186 -0.00162 -0.00175 -0.00196 -0.00172 -0.00089 -0.00079 -0.00086 -0.00084 -0.00074 -0.00081 -0.00088 -0.00078 -0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">-0.00065 0.00005 -0.00051 0.00004 -0.00007 0.00032 0.00019 -0.00014 0.00009 0.00003 -0.00006 -0.00011 0.00017 0.00006 0.00000 0.00001 -0.00006 -0.00005 -0.00003 -0.00006 0.00003 -0.00009 -0.00014 0.00045 -0.00049 -0.00001 -0.00015 -0.00026 0.00045 0.00004 0.00008 -0.00053 0.00039 -0.00027 0.00031 0.00004 -0.00034 0.00052 0.00005 -0.00025 -0.00002 0.00000 0.00007 -0.00015 -0.00003 0.00015 -0.00004 -0.00014 -0.00025 0.00021 0.00005 0.00005 0.00010 0.00003 0.00006 -0.00006 -0.00010 -0.00026 0.00034 0.00004 -0.00010 -0.00006 0.00165 0.00164 0.00174 0.00415 0.00355 0.00341 0.00436 0.00376 0.00361 0.00411 0.00351 0.00337 -0.00093 -0.00056 -0.00041 -0.00135 -0.00098 -0.00083 -0.00104 -0.00067 -0.00052 -0.00046 -0.00039 -0.00037 -0.00063 -0.00056 -0.00053 -0.00048 -0.00041 -0.00039 0.00285 0.00264 0.00274 0.00323 0.00302 0.00313 0.00317 0.00296 0.00306 0.00253 0.00261 0.00218 0.00297 0.00305 0.00262 0.00341 0.00349 0.00306</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">-0.00089 0.00003 -0.00074 0.00005 -0.00002 0.00038 0.00027 -0.00026 0.00014 0.00000 -0.00001 -0.00006 0.00021 0.00010 0.00008 -0.00001 -0.00002 -0.00006 -0.00005 -0.00005 0.00010 -0.00001 -0.00009 0.00072 -0.00054 -0.00009 -0.00018 -0.00042 0.00051 0.00020 0.00017 -0.00069 0.00016 -0.00016 0.00033 0.00001 -0.00019 0.00059 0.00015 -0.00046 -0.00007 0.00004 0.00003 -0.00006 -0.00009 0.00022 -0.00014 -0.00031 -0.00040 0.00032 0.00006 0.00005 0.00031 -0.00015 0.00001 0.00021 -0.00007 -0.00029 0.00028 0.00288 0.00295 0.00303 0.00135 0.00142 0.00161 0.00158 0.00110 0.00097 0.00168 0.00121 0.00108 0.00145 0.00097 0.00084 -0.00280 -0.00267 -0.00237 -0.00315 -0.00302 -0.00272 -0.00287 -0.00274 -0.00245 0.00078 0.00079 0.00070 0.00034 0.00035 0.00025 0.00067 0.00068 0.00058 0.00102 0.00060 0.00094 0.00158 0.00117 0.00150 0.00142 0.00100 0.00134 0.00164 0.00181 0.00132 0.00213 0.00230 0.00181 0.00253 0.00270 0.00221</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">2.77591 1.87127 2.78295 1.86940 2.94749 2.94251 2.92009 2.93348 2.91732 2.09358 2.08948 2.08490 2.10478 2.10002 2.10316 2.09555 2.09102 2.08446 2.09044 2.08909 2.08775 1.89725 1.90923 1.93292 1.94676 1.90093 1.86529 1.91517 1.90233 2.02658 1.86818 1.88381 1.90834 1.89579 1.87574 1.97952 1.81567 1.92646 1.93401 1.91375 1.89083 1.88724 1.92859 1.92757 1.91995 1.90841 1.89214 1.94953 1.94248 1.91398 1.89469 1.88335 1.87744 1.96157 1.92093 1.94194 1.86863 1.89410 1.87309 1.11371 -3.06662 -1.04162 -3.12977 1.05121 -1.04228 1.21548 -0.92099 -2.93545 -0.85965 -2.99612 1.27260 -2.96004 1.18668 -0.82779 1.11142 -0.92307 -3.00950 -3.04802 1.20068 -0.88575 -0.98777 -3.02226 1.17450 -0.96516 1.14243 -3.06469 -3.08015 -0.97256 1.10350 1.13440 -3.04119 -0.96513 -2.96034 -0.83946 1.23579 -0.84181 1.27907 -2.92887 1.19528 -2.96702 -0.89177 -0.99608 -3.07703 1.13217 1.11911 -0.96184 -3.03582 -3.12200 1.08023 -0.99375</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">0.000264 0.000053 0.005911 0.001721</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">-9.117917e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">5 21 6 22 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4694 0.9902 1.4731 0.9892 1.5598 1.5569 1.5451 1.5525 1.5437 1.1079 1.1057 1.1033 1.1137 1.1112 1.1129 1.1089 1.1065 1.1031 1.1062 1.1055 1.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">5 6 4 4 4 5 5 6 3 3 3 8 8 9 1 1 1 3 3 11 2 2 2 3 3 13 3 3 3 15 15 16 4 4 4 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">21 22 5 6 7 6 7 7 8 9 10 9 10 10 3 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">108.7054 109.3959 110.707 111.5722 108.9205 106.8834 109.7554 108.9664 116.1027 107.0293 107.974 109.3304 108.6296 107.4529 113.418 104.041 110.3442 110.802 109.6763 108.341 108.1285 110.4983 110.4449 110.0103 109.3313 108.4198 111.7175 111.3188 109.6452 108.5542 107.9047 107.5515 112.398 110.0607 111.2528 107.0681 108.5406 107.3038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">21 21 21 22 22 22 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">3 11 12 3 13 14 8 9 10 8 9 10 8 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">63.6457 -175.8733 -59.8541 -179.4002 60.1488 -59.8103 69.5515 -52.8319 -168.2447 -49.3509 -171.7343 72.8529 -169.6808 67.9358 -47.4769 63.84 -52.7352 -172.2954 -174.4583 68.9666 -50.5936 -56.4307 -173.0059 67.434 -55.3447 65.4107 -175.6342 -176.499 -55.7436 63.2115 64.9582 -174.2863 -55.3312 -169.6731 -48.1316 70.7521 -48.323 73.2184 -167.8978 68.4033 -170.0553 -51.1716 -57.1656 -176.4049 64.7932 63.9977 -55.2416 -174.0434 -179.0228 61.7379</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-2.4444"
                                 y3="0.3728"
                                 z3="-0.0875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.4445"
                                 y3="0.3727"
                                 z3="-0.0875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.0000" y3="0.2962" z3="0.0369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.0001"
                                 y3="-1.0516"
                                 z3="0.8146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.2518"
                                 y3="0.4438"
                                 z3="-0.8582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2520"
                                 y3="0.4437"
                                 z3="-0.8581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0001"
                                 y3="1.4289"
                                 z3="1.0898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0001"
                                 y3="-2.3065"
                                 z3="-0.0500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.8758"
                                 y3="-1.0948"
                                 z3="1.4752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.8754"
                                 y3="-1.0941"
                                 z3="1.4754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.2944"
                                 y3="-0.3411"
                                 z3="-1.6195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.2492"
                                 y3="1.4030"
                                 z3="-1.3894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.2889"
                                 y3="-0.3331"
                                 z3="-1.6285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.2440"
                                 y3="1.4144"
                                 z3="-1.3679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.0408"
                                 y3="2.4129"
                                 z3="0.6090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.8546"
                                 y3="1.3532"
                                 z3="1.7709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.9030"
                                 y3="1.4007"
                                 z3="1.7099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.8900"
                                 y3="-2.3639"
                                 z3="-0.6825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.0023"
                                 y3="-3.1948"
                                 z3="0.5908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.8875"
                                 y3="-2.3613"
                                 z3="-0.6859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.5484"
                                 y3="1.2195"
                                 z3="0.3781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1894"
                                 y3="0.4777"
                                 z3="-0.7036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3675860 1.5848581 1.2379734</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="108">1.13227 0.85955 0.94261 0.89572 1.13190 1.13900 1.19784 0.37780 0.34931 0.39910 1.13228 0.85955 0.94071 0.90529 0.96711 1.36154 1.13900 0.19116 0.52833 0.41806 1.17438 0.81400 0.73014 0.46563 0.85388 0.86899 0.85183 -0.04593 -0.02145 -0.03600 1.17426 0.81422 0.72379 0.62337 0.94115 0.84380 0.88707 0.15995 0.03787 0.15347 1.17434 0.81416 0.73875 0.63978 0.77486 0.96732 0.87010 0.07514 0.27357 0.11745 1.17435 0.81416 0.74191 0.63272 0.78497 0.95756 0.86981 0.06619 0.24035 0.14797 1.17422 0.81425 0.72308 0.70898 0.93400 0.88558 0.90191 0.27456 0.17173 0.19246 1.17420 0.81433 0.72451 0.68769 0.92533 0.89350 0.90978 0.24396 0.17158 0.20960 0.51580 0.26847 0.51564 0.25852 0.52209 0.25015 0.52324 0.28397 0.52458 0.27278 0.52418 0.28703 0.51608 0.28301 0.51552 0.27421 0.51055 0.22275 0.51745 0.25305 0.51504 0.26681 0.51805 0.26034 0.49868 0.15684 0.49959 0.15230</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.2642 -49.0186 -48.6989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8193 -6.2060 -0.6078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9370 1.3086 1.6284 -2.8193 -6.2060 -0.6078</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.3572 6.4675 -1.0160 -6.7299 13.5731 -9.0009 1.8722 0.8415 0.1479 -4.6885</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-603.8026 -509.3637 -248.1488 -7.1334 -58.9534 -5.2000 -15.8995 3.9685 -4.3190 -176.7896 -133.7875 -124.8383 0.0900 -1.5530 2.1888</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="-2.551104"
                                 y3="0.511756"
                                 z3="-0.0807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.406155"
                                 y3="0.201517"
                                 z3="-0.078329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.032017"
                                 y3="0.314281"
                                 z3="0.049102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.053473"
                                 y3="-1.051514"
                                 z3="0.802077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.296926"
                                 y3="0.469793"
                                 z3="-0.84521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.194151"
                                 y3="0.429382"
                                 z3="-0.883961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.017843"
                                 y3="1.463291"
                                 z3="1.091908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.145506"
                                 y3="-2.310448"
                                 z3="-0.068853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.027509"
                                 y3="-1.118048"
                                 z3="1.325728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.737354"
                                 y3="-1.02776"
                                 z3="1.574489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.417182"
                                 y3="-0.40321"
                                 z3="-1.509069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.1988"
                                 y3="1.380689"
                                 z3="-1.478418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.122642"
                                 y3="-0.321265"
                                 z3="-1.700208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.215827"
                                 y3="1.444167"
                                 z3="-1.340353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.149982"
                                 y3="2.45287"
                                 z3="0.620453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.738892"
                                 y3="1.318805"
                                 z3="1.886189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.008834"
                                 y3="1.481979"
                                 z3="1.576034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.606187"
                                 y3="-2.38716"
                                 z3="-0.876836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.048685"
                                 y3="-3.220142"
                                 z3="0.551849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.152423"
                                 y3="-2.328158"
                                 z3="-0.522991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.544811"
                                 y3="1.31682"
                                 z3="0.495808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.204762"
                                 y3="0.280655"
                                 z3="-0.656707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.966957 0.000000 2.530147 2.444102 0.000000 3.075917 2.897407 1.559753 0.000000 1.469421 3.791159 1.556911 2.564002 0.000000 3.831311 1.473065 1.545102 2.567555 2.491705 0.000000 2.979919 2.943733 1.552468 2.532456 2.543242 2.521256 0.000000 3.903418 3.379436 2.633369 1.543705 3.226931 3.044786 3.950288 0.000000 2.637355 3.937344 2.161561 1.107874 2.703109 3.494716 2.794771 2.177760 0.000000 3.990453 2.651004 2.172513 1.105709 3.497986 2.894115 2.637407 2.167059 1.784594 0.000000 2.040386 4.126816 2.204851 2.760688 1.103315 2.811232 3.508305 2.855481 2.949392 3.813190 0.000000 2.130114 4.043067 2.198164 3.525343 1.113693 2.642835 2.844929 4.173551 3.759823 4.343911 1.797478 0.000000 4.100383 2.133353 2.190261 2.859710 2.685350 1.111235 3.493012 2.751902 3.796618 3.372125 2.548324 2.887028 0.000000 4.079936 2.133956 2.182737 3.525557 2.740164 1.112903 2.711352 4.106024 4.324985 3.851710 3.220870 2.419403 1.804142 0.000000 3.166216 3.477172 2.216737 3.510415 2.719603 2.857352 1.108920 4.821997 3.744186 3.716496 3.781250 2.579699 3.834171 2.593776 0.000000 2.793581 3.872852 2.209894 2.695090 2.914235 3.493059 1.106528 4.216139 2.517076 2.789772 3.866935 3.396458 4.360893 3.774548 1.798612 0.000000 4.044658 2.515751 2.185958 2.854136 3.493346 2.682141 1.103082 4.222972 3.312022 2.524380 4.354004 3.770090 3.741444 2.923968 1.788468 1.782517 0.000000 3.580537 4.051303 2.912870 2.215444 2.939439 3.342779 4.369364 1.106238 2.576712 3.108386 2.234611 3.861318 2.816863 4.267745 5.086835 4.624510 4.857479 0.000000 4.591958 4.202682 3.570912 2.185406 4.168701 4.085666 4.714569 1.105526 2.485132 2.515273 3.785664 5.181298 3.824740 5.167052 5.676904 4.796122 4.907218 1.778723 0.000000 4.687946 2.858115 2.951724 2.199957 3.732515 2.781378 4.274372 1.104734 3.103906 2.502547 3.358667 4.494067 2.326875 3.860381 5.085465 4.762516 4.352432 1.794825 1.780212 0.000000 0.990217 5.107406 2.742036 3.451025 2.018167 4.083031 2.635144 4.551232 2.986562 4.175310 2.872208 2.390270 4.577774 4.186896 2.653555 2.279146 3.717870 4.400213 5.226221 5.290874 0.000000 5.789229 0.989221 3.313010 3.810356 4.509601 2.028872 3.822661 4.051967 4.878374 3.574673 4.749374 4.612661 2.405499 2.403538 4.195707 4.805879 3.354163 4.657147 4.865902 3.322030 5.954789 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3784540 1.5398069 1.2135397</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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 2926 NPrTT= 14406 LenC2= 2876 LenP2D= 10522.</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= 108 RedAO= T EigKep= 4.18D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-386.701164187681</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.755324412639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054160224958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.944179910893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188855498254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.949386076559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005206165666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.951782248695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002396172136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.951820103036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037854341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.951824065107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003962071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.952013973537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189908430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.952014166570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.952014214086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.952014254584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.952014254907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.952014254967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.952014254970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.952014254971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-386.952014255</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.854818381940e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.758979965487e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.592010183899e+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=18353868.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       55098 IEndB=       55098 NGot=  4160749568 MDV=  4143369030</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4143369030 LenY=  4143356925</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=   5886 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">5.32621013e-01 6.58828662e-01 -6.20546218e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 6 6 6 6 6 6 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">-0.025794386 -0.016345368 0.004833555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014368966 -0.004909395 0.028072519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009808143 0.002065855 0.006479716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000907005 -0.000259528 -0.002802072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016257834 0.000560760 -0.005976912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017391044 0.001139702 -0.006962306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002094606 0.001498597 -0.001606963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000314410 -0.003337135 -0.000371560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006400332 0.003823770 0.001622718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006068688 0.004087286 0.001871940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001999919 -0.006882777 -0.001646714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008054697 0.009237676 -0.007390796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007306343 -0.008964859 -0.008876080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008918832 0.010437293 -0.006865262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330866 0.008198105 -0.003499411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005857131 -0.002449380 0.004059296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004797391 -0.001260729 0.000533363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005815883 -0.001083953 -0.004883675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090845 -0.006282947 0.002836801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006020636 -0.001075177 -0.005094779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004810817 0.010895191 0.009807558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015809420 0.000907013 -0.004140937</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028072519</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008218727</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">-386.960638630008</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960699645764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061015756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960696422105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003223659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960700975619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004553515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960763830088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062854468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960764110579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960764104836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960764124405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960764124847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960764124935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960764124945</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">-386.960764125</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.849957821790e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.750651516547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.553526057435e+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=18353214.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       55098 IEndB=       55098 NGot=  4160749568 MDV=  4143369030</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4143369030 LenY=  4143356925</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=   5886 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="108">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="108">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="108">-18.760901 -18.754608 -9.944022 -9.938257 -9.910449 -9.880902 -9.877821 -9.872411 -0.926404 -0.920841 -0.738938 -0.655512 -0.620268 -0.602244 -0.552150 -0.482458 -0.461283 -0.433184 -0.416843 -0.402027 -0.385894 -0.364705 -0.344358 -0.342426 -0.319992 -0.314325 -0.300757 -0.285630 -0.276396 -0.265890 -0.258988 -0.220280 -0.212961 0.023999 0.049477 0.082193 0.099410 0.112610 0.115934 0.121370 0.146925 0.156249 0.159503 0.161943 0.168047 0.170982 0.184029 0.189472 0.191954 0.208607 0.212402 0.225419 0.245685 0.259360 0.271989 0.285738 0.294426 0.331584 0.343230 0.360622 0.375422 0.382381 0.406704 0.409820 0.414505 0.425471 0.464410 0.490151 0.502344 0.543053 0.561719 0.587095 0.649177 0.668451 0.721637 0.782453 0.808934 0.859620 0.875342 0.909221 0.939551 0.957432 0.979755 1.004588 1.022330 1.047936 1.063067 1.089586 1.111607 1.133553 1.154535 1.170971 1.193588 1.208125 1.263068 1.310073 1.312638 1.385249 1.667501 1.692217 22.454337 22.590139 22.598176 22.636847 22.672479 22.689039 41.480516 41.503098</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="108">29.119119 29.118895 15.959478 15.959277 15.959420 15.956383 15.958111 15.957447 2.534012 2.546765 1.468728 1.377843 1.373987 1.707877 1.345820 1.597386 1.390800 1.269660 1.196123 1.320419 1.145984 1.098723 1.162955 1.122008 1.376857 1.310884 1.616642 1.422030 1.402125 1.685593 1.667923 2.170296 2.198323 1.511269 1.404461 1.519618 1.142923 1.093134 1.202317 1.266837 1.161613 1.285744 1.285163 1.277689 1.597876 1.178461 1.233122 1.444124 1.309326 1.277904 1.246834 1.404757 1.289809 1.406646 1.183387 1.501711 1.627768 1.491259 1.512702 1.974996 1.634359 1.985160 2.170411 2.005219 1.613781 2.752369 2.078702 1.479469 2.298931 2.058420 1.934219 1.956789 2.540026 2.490053 2.312863 2.664769 2.782802 3.105336 3.277560 2.972837 3.043241 2.964403 3.123893 3.000328 2.791717 2.650695 2.620304 2.625537 2.607866 2.663591 2.596256 2.633888 2.664958 2.727476 2.824301 2.904483 3.119294 2.808813 4.832829 4.578886 57.408295 57.399631 57.400781 57.402155 57.390282 57.375520 105.852036 105.849570</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.849957821790D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT542.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T00:46:06.000+02:00</scalar>
               </property>
               <property>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="108">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="108">1.13237 0.85948 0.94775 0.90672 1.10457 1.15872 1.17025 0.39575 0.37167 0.38936 1.13236 0.85950 0.94312 0.92225 0.95574 1.34920 1.12995 0.20742 0.52990 0.43077 1.17440 0.81401 0.73025 0.46402 0.84852 0.86749 0.84992 -0.04069 -0.00446 -0.03624 1.17430 0.81423 0.72320 0.63479 0.93521 0.83712 0.88250 0.15388 0.03863 0.16109 1.17443 0.81415 0.73800 0.65412 0.75872 0.95922 0.85622 0.07580 0.25671 0.11988 1.17443 0.81417 0.73927 0.65689 0.76411 0.94401 0.86635 0.06879 0.22589 0.14783 1.17425 0.81428 0.72127 0.72062 0.93271 0.87907 0.89469 0.28914 0.17002 0.18771 1.17424 0.81436 0.72332 0.69680 0.91894 0.88543 0.90087 0.24172 0.17462 0.21189 0.51168 0.27661 0.51258 0.26588 0.51758 0.26423 0.51520 0.30187 0.51610 0.28085 0.51552 0.29782 0.51064 0.29046 0.51081 0.27461 0.50698 0.22504 0.51260 0.27746 0.51080 0.27174 0.51224 0.25427 0.49011 0.16871 0.49020 0.16345</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.436619 -0.460193 0.332780 -0.354947 -0.407258 -0.401745 -0.783761 -0.742203 0.211708 0.221539 0.218187 0.182931 0.203042 0.186668 0.198893 0.214579 0.267975 0.209940 0.217460 0.233486 0.341183 0.346355</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">7.14971973e-01 5.92532602e-01 -5.31503615e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8173 1.5061 -1.3509</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7195</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.4721 -49.0066 -48.8915</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7349 -6.2419 0.1665</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6820 1.7834 1.8986 -1.7349 -6.2419 0.1665</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">46.2491 6.2122 -0.7996 -6.0674 9.5192 -5.8845 1.5446 0.8898 0.6449 -4.9325</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-630.1890 -514.2352 -250.1223 19.4098 -58.9762 16.8410 -17.5057 3.6205 -6.7507 -182.9520 -137.6459 -126.8850 5.5573 -2.2716 8.7801</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">-386.9607641</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.077E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.191E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.7375023,1.3259469,1.4115553,-1.2898848,-4.6406914,0.1237573</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.714972 0.5925326 -0.5315036</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="-2.55110353"
                        y3="0.51175553"
                        z3="-0.08070039">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000214682 -0.000181241 -0.000140443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000245687 -0.000027204 -0.000035414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026408 0.000071577 0.000295808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007729 -0.000051555 0.000069002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000263268 0.000054959 0.000014510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000187467 -0.000065118 -0.000002488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004433 -0.000025400 0.000044154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020651 -0.000046605 0.000078644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028297 -0.000001428 -0.000025134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000047102 0.000059731 -0.000046894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000058190 0.000015260 0.000005181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000051494 0.000078854 -0.000005572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015948 -0.000028637 -0.000004419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000065580 0.000016507 -0.000016023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010985 -0.000010110 -0.000037873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000035230 -0.000037416 -0.000045503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003404 0.000021554 -0.000034138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023226 0.000011033 -0.000005445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000027996 0.000018684 0.000010387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000035614 -0.000012168 -0.000046287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009017 0.000097501 -0.000009656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000031979 0.000041221 -0.000062396</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.40615467"
                        y3="0.20151657"
                        z3="-0.0783289"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.03201703"
                        y3="0.31428101"
                        z3="0.04910156"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.05347265"
                        y3="-1.05151405"
                        z3="0.80207699"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.29692574"
                        y3="0.46979345"
                        z3="-0.84520998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19415057"
                        y3="0.42938163"
                        z3="-0.88396132"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.01784268"
                        y3="1.46329108"
                        z3="1.09190822"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.14550578"
                        y3="-2.3104481"
                        z3="-0.06885285"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.02750921"
                        y3="-1.11804849"
                        z3="1.32572806"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.73735421"
                        y3="-1.02776027"
                        z3="1.57448912"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.41718197"
                        y3="-0.40321002"
                        z3="-1.50906874"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.1987997"
                        y3="1.38068931"
                        z3="-1.47841796"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.12264231"
                        y3="-0.32126476"
                        z3="-1.70020826"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.21582679"
                        y3="1.44416716"
                        z3="-1.34035331"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.14998198"
                        y3="2.45287032"
                        z3="0.62045261"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.73889177"
                        y3="1.31880528"
                        z3="1.8861889"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.00883402"
                        y3="1.48197927"
                        z3="1.57603363"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.60618683"
                        y3="-2.38715975"
                        z3="-0.87683583"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0486852"
                        y3="-3.22014205"
                        z3="0.55184866"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.15242307"
                        y3="-2.32815801"
                        z3="-0.52299096"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.54481064"
                        y3="1.31681973"
                        z3="0.49580763"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.20476174"
                        y3="0.28065517"
                        z3="-0.65670688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066169</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H14O2)]</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="-2.5511"
                        y3="0.51176"
                        z3="-0.0807"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.40616"
                        y3="0.20152"
                        z3="-0.07833"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.03202"
                        y3="0.31428"
                        z3="0.0491"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.05347"
                        y3="-1.05151"
                        z3="0.80208"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.29693"
                        y3="0.46979"
                        z3="-0.84521"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19415"
                        y3="0.42938"
                        z3="-0.88396"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.01784"
                        y3="1.46329"
                        z3="1.09191"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.14551"
                        y3="-2.31045"
                        z3="-0.06885"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.02751"
                        y3="-1.11805"
                        z3="1.32573"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.73735"
                        y3="-1.02776"
                        z3="1.57449"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.41718"
                        y3="-0.40321"
                        z3="-1.50907"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.1988"
                        y3="1.38069"
                        z3="-1.47842"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.12264"
                        y3="-0.32127"
                        z3="-1.70021"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.21583"
                        y3="1.44417"
                        z3="-1.34035"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.14998"
                        y3="2.45287"
                        z3="0.62045"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.73889"
                        y3="1.31881"
                        z3="1.88619"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.00883"
                        y3="1.48198"
                        z3="1.57603"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.60619"
                        y3="-2.38716"
                        z3="-0.87684"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.04869"
                        y3="-3.22014"
                        z3="0.55185"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.15242"
                        y3="-2.32816"
                        z3="-0.52299"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.54481"
                        y3="1.31682"
                        z3="0.49581"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.20476"
                        y3="0.28066"
                        z3="-0.65671"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</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/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/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-14942.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=000066169-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=7GB</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">000066169</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 12 12 12 12 12 12 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="22">15.9949146 15.9949146 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="22">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="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000520 0.000127 0.099547 0.025912</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.670609e-05</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">423.3423475554</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.551104"
                                 y3="0.511756"
                                 z3="-0.0807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.406155"
                                 y3="0.201517"
                                 z3="-0.078329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.032017"
                                 y3="0.314281"
                                 z3="0.049102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.053473"
                                 y3="-1.051514"
                                 z3="0.802077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.296926"
                                 y3="0.469793"
                                 z3="-0.84521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.194151"
                                 y3="0.429382"
                                 z3="-0.883961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.017843"
                                 y3="1.463291"
                                 z3="1.091908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.145506"
                                 y3="-2.310448"
                                 z3="-0.068853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.027509"
                                 y3="-1.118048"
                                 z3="1.325728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.737354"
                                 y3="-1.02776"
                                 z3="1.574489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.417182"
                                 y3="-0.40321"
                                 z3="-1.509069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.1988"
                                 y3="1.380689"
                                 z3="-1.478418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.122642"
                                 y3="-0.321265"
                                 z3="-1.700208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.215827"
                                 y3="1.444167"
                                 z3="-1.340353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.149982"
                                 y3="2.45287"
                                 z3="0.620453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.738892"
                                 y3="1.318805"
                                 z3="1.886189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.008834"
                                 y3="1.481979"
                                 z3="1.576034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.606187"
                                 y3="-2.38716"
                                 z3="-0.876836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.048685"
                                 y3="-3.220142"
                                 z3="0.551849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.152423"
                                 y3="-2.328158"
                                 z3="-0.522991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.544811"
                                 y3="1.31682"
                                 z3="0.495808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.204762"
                                 y3="0.280655"
                                 z3="-0.656707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.966958 0.000000 2.530147 2.444103 0.000000 3.075918 2.897408 1.559752 0.000000 1.469421 3.791159 1.556911 2.564002 0.000000 3.831312 1.473065 1.545103 2.567556 2.491706 0.000000 2.979919 2.943733 1.552467 2.532456 2.543242 2.521255 0.000000 3.903419 3.379437 2.633369 1.543705 3.226930 3.044787 3.950287 0.000000 2.637355 3.937344 2.161561 1.107873 2.703109 3.494716 2.794771 2.177760 0.000000 3.990453 2.651005 2.172513 1.105709 3.497986 2.894115 2.637407 2.167059 1.784594 0.000000 2.040387 4.126817 2.204852 2.760688 1.103315 2.811233 3.508305 2.855481 2.949392 3.813190 0.000000 2.130114 4.043068 2.198164 3.525343 1.113693 2.642835 2.844929 4.173551 3.759822 4.343911 1.797478 0.000000 4.100383 2.133354 2.190261 2.859710 2.685350 1.111235 3.493012 2.751902 3.796617 3.372124 2.548324 2.887028 0.000000 4.079937 2.133955 2.182737 3.525557 2.740164 1.112903 2.711351 4.106024 4.324984 3.851709 3.220870 2.419404 1.804142 0.000000 3.166216 3.477172 2.216736 3.510414 2.719603 2.857352 1.108919 4.821997 3.744185 3.716495 3.781250 2.579700 3.834171 2.593776 0.000000 2.793581 3.872852 2.209894 2.695090 2.914235 3.493059 1.106529 4.216139 2.517075 2.789772 3.866935 3.396458 4.360892 3.774548 1.798612 0.000000 4.044658 2.515752 2.185958 2.854136 3.493347 2.682141 1.103082 4.222972 3.312021 2.524380 4.354004 3.770091 3.741444 2.923968 1.788468 1.782517 0.000000 3.580537 4.051304 2.912871 2.215444 2.939439 3.342780 4.369364 1.106239 2.576712 3.108386 2.234612 3.861318 2.816862 4.267745 5.086835 4.624510 4.857479 0.000000 4.591959 4.202682 3.570912 2.185406 4.168700 4.085666 4.714569 1.105526 2.485132 2.515273 3.785664 5.181298 3.824739 5.167052 5.676904 4.796121 4.907217 1.778723 0.000000 4.687947 2.858115 2.951724 2.199957 3.732515 2.781379 4.274372 1.104734 3.103906 2.502547 3.358667 4.494067 2.326875 3.860380 5.085465 4.762516 4.352432 1.794825 1.780212 0.000000 0.990217 5.107406 2.742037 3.451025 2.018168 4.083031 2.635144 4.551233 2.986562 4.175310 2.872209 2.390271 4.577775 4.186897 2.653555 2.279146 3.717870 4.400214 5.226221 5.290875 0.000000 5.789230 0.989220 3.313010 3.810357 4.509601 2.028872 3.822661 4.051967 4.878374 3.574673 4.749375 4.612661 2.405499 2.403538 4.195708 4.805880 3.354163 4.657148 4.865903 3.322030 5.954790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H14O2</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="2.587883"
                                 y3="0.088315"
                                 z3="-0.156929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.308843"
                                 y3="-0.733357"
                                 z3="-0.024253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.094882"
                                 y3="-0.295734"
                                 z3="0.040797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.166848"
                                 y3="1.007413"
                                 z3="0.856967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.331669"
                                 y3="-0.123816"
                                 z3="-0.889135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.104298"
                                 y3="-0.647465"
                                 z3="-0.867826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.340144"
                                 y3="-1.467814"
                                 z3="1.02884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.673431"
                                 y3="2.223038"
                                 z3="0.051574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.784086"
                                 y3="1.271488"
                                 z3="1.360327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.905698"
                                 y3="0.773476"
                                 z3="1.645616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.229824"
                                 y3="0.78013"
                                 z3="-1.513486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.420233"
                                 y3="-1.006566"
                                 z3="-1.562352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.23113"
                                 y3="0.1326"
                                 z3="-1.649015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.91197"
                                 y3="-1.621218"
                                 z3="-1.371181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.710805"
                                 y3="-2.373476"
                                 z3="0.507218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.070974"
                                 y3="-1.1882"
                                 z3="1.811214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.604386"
                                 y3="-1.730393"
                                 z3="1.534513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.014189"
                                 y3="2.501095"
                                 z3="-0.769173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.763413"
                                 y3="3.104834"
                                 z3="0.712276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.673043"
                                 y3="2.030648"
                                 z3="-0.377609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.782463"
                                 y3="-0.720117"
                                 z3="0.380756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.087952"
                                 y3="-0.9677"
                                 z3="-0.586952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.063</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3784541 1.5398066 1.2135394</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= 2926 NPrTT= 14406 LenC2= 2876 LenP2D= 10522.</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= 108 RedAO= T EigKep= 4.18D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-386.725178908972</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.771284939599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046106030627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.950844594089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179559654490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.957898248458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007053654369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960676907369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002778658910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960722379262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045471893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960726508689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004129428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960721518863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004989826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960721623289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960721726104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960721752756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960721753531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960721753598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-386.960721753609</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">-386.960721753603</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">-386.960721754</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.849959204051e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.750651677906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.553526881921e+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=18353182.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       55066 IEndB=       55066 NGot=   939524096 MDV=   922143590</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   922143590 LenY=   922131485</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=   5886 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523764 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=18355059.</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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 3.59D-15 1.45D-09 XBig12= 6.25D+01 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 3.59D-15 1.45D-09 XBig12= 5.04D+00 4.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 3.59D-15 1.45D-09 XBig12= 6.52D-03 9.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 3.59D-15 1.45D-09 XBig12= 1.11D-06 9.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 3.59D-15 1.45D-09 XBig12= 3.72D-11 6.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.59D-15 1.45D-09 XBig12= 9.28D-16 3.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 293 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 72.03 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">75.659 -0.610 72.968 2.181 -0.552 67.470</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">116.229 2.236 107.291 2.119 -0.329 108.645</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">PT533.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T00:49:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-18.76090 -18.75461 -9.94402 -9.93825 -9.91044 -9.88089 -9.87782 -9.87241 -0.92640 -0.92084 -0.73893 -0.65551 -0.62026 -0.60224 -0.55215 -0.48246 -0.46128 -0.43318 -0.41685 -0.40202 -0.38589 -0.36470 -0.34436 -0.34243 -0.31999 -0.31432 -0.30076 -0.28563 -0.27639 -0.26589 -0.25899 -0.22028 -0.21296</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="75">0.02400 0.04948 0.08219 0.09941 0.11261 0.11593 0.12138 0.14692 0.15625 0.15951 0.16194 0.16805 0.17098 0.18404 0.18948 0.19196 0.20861 0.21241 0.22542 0.24569 0.25936 0.27199 0.28576 0.29443 0.33160 0.34323 0.36063 0.37543 0.38240 0.40672 0.40983 0.41453 0.42547 0.46441 0.49016 0.50235 0.54306 0.56176 0.58707 0.64918 0.66845 0.72167 0.78246 0.80893 0.85962 0.87534 0.90922 0.93955 0.95743 0.97977 1.00459 1.02233 1.04794 1.06307 1.08959 1.11160 1.13356 1.15454 1.17098 1.19359 1.20813 1.26308 1.31006 1.31263 1.38525 1.66751 1.69222 22.45434 22.59014 22.59817 22.63686 22.67248 22.68904 41.48052 41.50310</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.436667 -0.460233 0.332626 -0.354941 -0.407025 -0.401630 -0.783600 -0.742316 0.211727 0.221541 0.218119 0.182888 0.203026 0.186688 0.198852 0.214536 0.267929 0.209968 0.217477 0.233497 0.341182 0.346355</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.095485 -0.113877 0.332626 0.078327 -0.006018 -0.011916 -0.102283 -0.081373</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">-5.80463625e-01 -7.16773364e-01 -5.42232535e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.56590350e+01 -6.09773452e-01 7.29679293e+01 2.18112103e+00 -5.52464031e-01 6.74697777e+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">-29.2759 -17.2007 -7.4223 -0.0007 -0.0004 0.0001 67.5916 107.5428 134.4655</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">67.3012 107.4979 134.3743 177.8021 228.6171 239.7960 244.0252 267.4664 294.6836 315.9123 331.6080 366.6136 397.3938 470.3352 565.5267 710.4449 770.8687 868.7498 893.2806 939.6658 952.3127 970.3516 1006.9460 1013.9330 1054.7527 1055.6760 1118.6143 1156.7506 1189.9881 1193.9034 1252.0741 1279.1491 1300.9674 1331.5436 1349.8496 1369.3530 1377.6510 1383.9141 1413.0619 1452.5710 1461.8322 1469.2692 1477.8198 1483.9419 1492.2651 1494.2460 2925.4148 2935.9373 2962.4990 2978.2421 2981.3405 2990.9495 3045.2412 3050.5170 3063.7363 3069.6377 3080.8842 3089.2301 3567.3756 3578.7959</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">2.6313 4.2606 1.8384 3.8157 1.0798 1.4943 1.0977 2.3575 1.6263 1.8716 1.3121 2.3651 4.9878 2.2974 2.6914 2.9692 1.2624 1.9282 2.1142 1.8388 1.5265 2.8597 4.5658 1.4493 1.5160 2.6309 1.5053 1.3310 2.1348 1.1929 1.8183 1.5791 1.2515 1.3157 1.5190 1.1901 1.2601 1.2275 1.3392 1.0783 1.0787 1.0647 1.0617 1.0516 1.0526 1.0564 1.0609 1.0637 1.0383 1.0385 1.1012 1.0615 1.1000 1.0978 1.0943 1.0971 1.1007 1.0969 1.0658 1.0667</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0070 0.0290 0.0196 0.0711 0.0333 0.0506 0.0385 0.0994 0.0832 0.1100 0.0850 0.1873 0.4641 0.2994 0.5072 0.8830 0.4420 0.8574 0.9940 0.9566 0.8156 1.5865 2.7276 0.8778 0.9937 1.7275 1.1098 1.0493 1.7811 1.0018 1.6795 1.5223 1.2480 1.3744 1.6307 1.3149 1.4091 1.3851 1.5755 1.3404 1.3581 1.3542 1.3662 1.3644 1.3811 1.3897 5.3493 5.4019 5.3692 5.4273 5.7669 5.5949 6.0102 6.0192 6.0516 6.0906 6.1558 6.1676 7.9916 8.0491</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.6914 8.5564 5.3435 4.0335 135.4037 19.0984 13.7156 11.4493 16.8411 13.8169 97.7436 12.8708 1.9085 7.3783 17.9720 4.9989 22.7560 13.9319 1.2154 76.8984 1.6296 70.1980 17.7669 18.3140 1.3997 2.4094 21.9954 23.2997 0.6112 13.6265 12.3653 4.0224 1.1955 12.8887 3.1667 15.1487 18.9808 18.0749 1.8620 4.0119 2.3004 7.2030 8.1526 9.1180 17.0281 10.4538 3.2488 144.0322 40.4078 17.0061 77.0288 23.4004 3.4805 38.9382 42.4587 46.0364 45.5181 19.2111 4.7116 2.5737</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">-0.07 0.17 -0.01 -0.02 -0.10 0.02 -0.03 -0.03 0.00 -0.04 -0.04 0.01 -0.04 -0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.04 -0.01 0.26 0.06 -0.02 -0.11 -0.16 0.20 -0.22 -0.01 -0.14 -0.11 -0.12 -0.12 0.05 -0.11 0.11 -0.07 0.00 0.04 -0.02 0.00 -0.04 -0.07 -0.04 -0.02 0.00 -0.06 -0.03 -0.02 -0.01 0.03 0.49 0.05 0.17 0.19 0.02 0.02 0.35 0.21 -0.28 0.00 0.26 0.10 -0.03 -0.07 0.02 -0.02 0.23 -0.02 -0.04 0.32 -0.03 0.03 -0.10 0.01 0.04 -0.10 0.01 0.02 -0.10 0.00 0.02 -0.07 0.02 0.02 -0.11 0.01 -0.05 -0.15 0.00 0.07 -0.06 -0.06 0.10 -0.11 0.05 -0.11 -0.22 -0.16 0.16 -0.20 0.16 0.19 -0.19 -0.14 -0.13 -0.20 0.21 0.01 -0.11 0.00 0.03 -0.13 0.01 0.02 -0.09 0.02 -0.11 -0.14 -0.04 -0.07 -0.14 -0.03 -0.06 -0.23 0.06 0.09 0.36 0.15 -0.03 0.21 0.00 0.02 -0.08 -0.04 -0.02 0.10 -0.02 0.00 0.00 0.02 -0.13 -0.03 0.03 -0.03 0.09 0.00 0.02 -0.09 0.02 0.11 0.02 0.02 0.03 0.01 -0.01 -0.22 -0.06 0.21 -0.27 -0.07 -0.12 -0.02 0.18 0.14 -0.09 0.18 -0.14 0.09 -0.21 -0.11 0.00 -0.18 0.19 0.18 0.05 0.02 0.08 0.09 0.01 0.13 -0.06 0.03 0.26 0.14 0.23 -0.24 -0.07 0.05 0.17 -0.02 -0.33 0.03 -0.18 -0.19 0.01 -0.05 0.00 -0.04 -0.01 0.22 0.06 0.05 0.23 0.00 0.00 -0.10 -0.04 -0.03 -0.08 0.05 0.09 0.00 -0.08 0.02 0.00 0.04 -0.09 -0.20 0.01 -0.04 -0.15 -0.07 -0.02 -0.04 -0.09 -0.02 -0.13 0.14 0.16 0.10 0.13 0.16 -0.09 -0.18 0.03 0.03 -0.18 0.02 -0.02 0.17 0.02 -0.29 -0.05 -0.11 -0.11 0.03 -0.24 -0.31 0.03 -0.09 -0.14 0.01 -0.01 -0.19 0.01 -0.03 -0.16 -0.12 -0.09 0.12 -0.06 0.12 0.37 -0.02 0.00 0.02 -0.02 0.04 -0.01 -0.01 0.00 -0.01 0.03 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 0.05 -0.01 -0.03 0.05 0.02 0.03 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.04 -0.03 0.01 -0.03 0.03 0.06 0.02 -0.01 -0.05 0.02 0.03 -0.02 -0.04 -0.07 -0.03 -0.03 -0.04 0.10 0.03 0.00 -0.02 0.03 0.09 -0.05 0.00 0.04 0.16 -0.95 0.14 0.05 -0.01 -0.04 0.07 0.01 0.06 0.02 0.01 -0.04 -0.02 0.00 -0.03 0.04 -0.07 -0.02 0.01 0.02 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                        <array dataType="xsd:double" id="a1.42" size="3">0.000024614 0.000099134 0.000016643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000032550 0.000050499 -0.000067510</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.406155"
                        y3="0.201517"
                        z3="-0.078329"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.032017"
                        y3="0.314281"
                        z3="0.049102"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.053473"
                        y3="-1.051514"
                        z3="0.802077"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.296926"
                        y3="0.469793"
                        z3="-0.84521"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.194151"
                        y3="0.429382"
                        z3="-0.883961"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.017843"
                        y3="1.463291"
                        z3="1.091908"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.145506"
                        y3="-2.310448"
                        z3="-0.068853"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.027509"
                        y3="-1.118048"
                        z3="1.325728"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.737354"
                        y3="-1.02776"
                        z3="1.574489"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.417182"
                        y3="-0.40321"
                        z3="-1.509069"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.1988"
                        y3="1.380689"
                        z3="-1.478418"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.122642"
                        y3="-0.321265"
                        z3="-1.700208"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.215827"
                        y3="1.444167"
                        z3="-1.340353"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.149982"
                        y3="2.45287"
                        z3="0.620453"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.738892"
                        y3="1.318805"
                        z3="1.886189"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.008834"
                        y3="1.481979"
                        z3="1.576034"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.606187"
                        y3="-2.38716"
                        z3="-0.876836"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.048685"
                        y3="-3.220142"
                        z3="0.551849"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.152423"
                        y3="-2.328158"
                        z3="-0.522991"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.544811"
                        y3="1.31682"
                        z3="0.495808"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.204762"
                        y3="0.280655"
                        z3="-0.656707"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.063</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,4,5,6,3,1,2/E:(4,5)(7,8)/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
