<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000079926</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.5157"
                        y3="-1.9396"
                        z3="-0.1004"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.9524"
                        y3="0.4396"
                        z3="-0.0273"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.4198"
                        y3="-0.8070"
                        z3="0.7569"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4277"
                        y3="0.2456"
                        z3="-0.6522"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.9609"
                        y3="0.6988"
                        z3="-1.1753"/>
                  <atom elementType="C" id="a6" x3="0.9812" y3="1.6811" z3="0.8840"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6288"
                        y3="-0.0040"
                        z3="-0.0909"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8488"
                        y3="-0.1517"
                        z3="-0.9670"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9246"
                        y3="-0.1629"
                        z3="1.3722"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.4133"
                        y3="-0.6336"
                        z3="1.1873"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.7487"
                        y3="-1.0622"
                        z3="1.5801"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.4280"
                        y3="0.3274"
                        z3="-1.7408"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.9771"
                        y3="-0.1234"
                        z3="-1.9004"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.7117"
                        y3="1.6148"
                        z3="-1.7249"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.9793"
                        y3="0.8160"
                        z3="-0.7867"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0013"
                        y3="1.8921"
                        z3="1.2262"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6210"
                        y3="2.5712"
                        z3="0.3546"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.3659"
                        y3="1.5596"
                        z3="1.7792"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2955"
                        y3="-1.1420"
                        z3="-0.8293"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6198"
                        y3="-0.0381"
                        z3="-2.0318"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.5954"
                        y3="0.6060"
                        z3="-0.7072"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.0606"
                        y3="-0.0195"
                        z3="2.0190"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.6807"
                        y3="0.5662"
                        z3="1.6829"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3160"
                        y3="-1.1668"
                        z3="1.5685"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.8274"
                        y3="-2.6832"
                        z3="0.4432"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</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/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:25OCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s7;s7;s3;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7234.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=000079926.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000079926</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 25 3 4 5 6 10 11 7 12 13 14 15 16 17 18 8 9 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4237 0.9724 1.5451 1.5274 1.5499 1.5403 1.0965 1.0923 1.3491 1.0917 1.0964 1.0969 1.0963 1.0965 1.0965 1.093 1.5092 1.5011 1.0951 1.0951 1.095 1.0888 1.0954 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 3 3 3 4 4 5 1 1 1 2 2 10 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 4 4 8 7 7 7 19 19 20 7 7 7 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">25 4 5 6 5 6 6 2 10 11 10 11 11 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 9 9 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">107.056 112.2412 108.3015 110.1419 107.8274 111.1817 106.9332 110.8908 107.5254 108.0187 110.225 112.6518 107.3253 131.1286 113.4981 115.3732 111.9666 111.2815 111.0867 107.3512 107.51 107.4196 110.9248 111.2537 112.608 107.4632 106.8284 107.5019 119.7541 126.9088 113.3371 110.1971 112.6598 110.2255 107.541 108.5296 107.5482 114.1233 110.0003 110.007 106.9537 107.328 108.2158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">25 25 25 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 12 12 4 4 4 9 9 9 4 4 4 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">2 10 11 1 10 11 1 10 11 1 10 11 7 12 7 12 7 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 9 8 9 19 20 21 19 20 21 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">179.0014 58.4327 -57.1058 60.8272 179.7817 -60.3742 -58.0959 60.8586 -179.2974 -174.7158 -55.7613 64.0828 60.8052 -119.3242 -179.9934 -0.1228 -63.0741 116.7965 63.6139 -176.2394 -56.6007 -58.0643 62.0824 -178.2789 -177.7119 -57.5652 62.0735 62.3059 -178.1266 -57.3619 -172.6292 -53.0617 67.703 -55.1651 64.4024 -174.8329 179.994 -0.0287 0.1252 -179.8974 120.3314 0.227 -119.9063 -59.6489 -179.7533 60.1134 2.3301 122.5287 -118.3571 -177.6913 -57.4927 61.6215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">129</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3741 NPrTT= 18382 LenC2= 3662 LenP2D= 12978.</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= 122 RedAO= T EigKep= 1.63D-03 NBF= 122</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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 10 out of a maximum of 129</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="69">0.00075 0.00236 0.00241 0.00350 0.00635 0.00686 0.01064 0.01331 0.01571 0.03988 0.04920 0.05238 0.05383 0.05411 0.05506 0.05521 0.05593 0.05777 0.05962 0.06855 0.07022 0.07163 0.07354 0.12303 0.13554 0.14878 0.14992 0.15753 0.15913 0.15997 0.16000 0.16000 0.16000 0.16000 0.16004 0.16023 0.16041 0.16100 0.16173 0.16879 0.17588 0.22770 0.23401 0.24988 0.27184 0.27915 0.28825 0.29383 0.31166 0.31981 0.32958 0.33624 0.33954 0.34074 0.34088 0.34115 0.34134 0.34167 0.34223 0.34231 0.34245 0.34603 0.34708 0.34795 0.35003 0.37116 0.39631 0.52385 0.57192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.64009040D-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">0.00209154 0.00000273 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000161 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="119">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="119">2.78286 1.86900 2.93298 2.90911 2.93770 2.94313 2.10385 2.09668 2.57829 2.07983 2.08407 2.08992 2.09105 2.09273 2.08751 2.08551 2.87873 2.87442 2.09530 2.08553 2.09549 2.07840 2.09527 2.09472 1.90926 1.94836 1.88864 1.89368 1.88654 1.95740 1.88711 1.89005 1.92465 1.93159 1.89895 1.92322 1.89523 2.28472 1.97847 2.01993 1.92710 1.92816 1.93435 1.90103 1.88611 1.88591 1.92927 1.91625 1.96925 1.88451 1.88542 1.87645 2.09325 2.21127 1.97861 1.93824 1.95115 1.93929 1.88473 1.86038 1.88653 1.98745 1.92999 1.92081 1.88195 1.88107 1.85726 -2.99579 1.21140 -0.88598 1.07281 -3.11820 -1.04218 -1.00109 1.09108 -3.11608 -3.04470 -0.95253 1.12350 1.14062 -1.98914 -3.06741 0.08601 -0.98876 2.16466 1.04039 -3.13879 -1.04898 -1.07229 1.03171 3.12152 3.08823 -1.09095 0.99886 1.06697 -3.13898 -1.04633 -3.05594 -0.97871 1.11395 -0.97762 1.09961 -3.09092 3.13468 -0.01781 -0.01896 3.11173 2.07630 -0.02997 -2.13928 -1.05577 3.12114 1.01183 -0.08157 2.04053 -2.19569 3.04974 -1.11135 0.93561</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="119">-0.00041 0.00001 0.00002 0.00005 0.00002 0.00005 0.00008 0.00007 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00004 0.00001 0.00003 0.00003 0.00002 0.00003 0.00001 0.00004 0.00001 0.00006 0.00007 -0.00004 -0.00003 -0.00002 -0.00004 0.00006 -0.00002 0.00004 0.00003 -0.00005 0.00002 -0.00002 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="119">-0.00132 0.00005 0.00023 0.00033 0.00002 0.00007 0.00047 0.00036 -0.00004 0.00012 0.00004 0.00013 0.00013 0.00018 0.00005 0.00034 0.00015 0.00017 0.00014 0.00016 0.00011 0.00019 0.00020 0.00005 0.00042 0.00078 0.00009 -0.00027 -0.00026 -0.00067 0.00034 0.00018 0.00042 0.00026 -0.00037 0.00033 -0.00082 0.00001 -0.00008 0.00006 -0.00026 -0.00007 -0.00004 0.00022 -0.00003 0.00020 0.00023 0.00024 -0.00039 0.00008 -0.00022 0.00007 -0.00002 0.00002 0.00000 -0.00028 -0.00011 0.00020 0.00004 -0.00007 0.00023 -0.00021 -0.00049 0.00054 -0.00005 0.00032 -0.00009 -0.00320 -0.00310 -0.00252 0.00177 0.00216 0.00113 0.00156 0.00195 0.00092 0.00125 0.00164 0.00061 -0.00310 -0.00261 -0.00269 -0.00219 -0.00284 -0.00234 0.00081 0.00087 0.00104 -0.00004 0.00002 0.00019 0.00073 0.00078 0.00096 0.00064 0.00103 0.00103 0.00099 0.00139 0.00139 0.00048 0.00088 0.00088 0.00122 0.00144 0.00071 0.00094 0.00023 0.00044 0.00008 0.00003 0.00024 -0.00012 0.00227 0.00168 0.00160 0.00248 0.00189 0.00181</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="119">-0.00044 -0.00009 -0.00011 -0.00007 0.00008 0.00010 -0.00006 -0.00006 0.00001 -0.00003 0.00001 -0.00009 -0.00006 -0.00006 -0.00004 -0.00012 -0.00009 -0.00004 -0.00005 -0.00007 -0.00003 -0.00010 -0.00003 -0.00007 0.00037 0.00008 -0.00030 -0.00001 0.00005 -0.00006 0.00024 0.00013 0.00024 0.00038 -0.00049 -0.00014 -0.00014 0.00021 -0.00011 -0.00009 0.00010 0.00002 0.00002 0.00000 -0.00005 -0.00009 0.00000 -0.00006 -0.00006 -0.00001 0.00016 -0.00002 -0.00007 0.00003 0.00005 -0.00015 0.00002 0.00011 -0.00001 -0.00003 0.00006 0.00003 -0.00001 -0.00011 -0.00002 0.00010 0.00001 0.00099 0.00137 0.00114 -0.00049 -0.00040 -0.00095 -0.00040 -0.00032 -0.00087 -0.00051 -0.00043 -0.00098 -0.00037 -0.00108 -0.00066 -0.00138 -0.00037 -0.00109 -0.00176 -0.00168 -0.00177 -0.00171 -0.00163 -0.00172 -0.00181 -0.00173 -0.00182 -0.00076 -0.00081 -0.00093 -0.00071 -0.00076 -0.00087 -0.00053 -0.00058 -0.00069 -0.00093 0.00001 -0.00020 0.00073 -0.00060 -0.00050 -0.00067 -0.00142 -0.00132 -0.00149 -0.00125 -0.00126 -0.00132 -0.00038 -0.00039 -0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="119">-0.00175 -0.00003 0.00011 0.00026 0.00011 0.00016 0.00041 0.00030 -0.00003 0.00008 0.00005 0.00004 0.00007 0.00012 0.00002 0.00022 0.00006 0.00013 0.00010 0.00008 0.00008 0.00009 0.00016 -0.00001 0.00079 0.00086 -0.00021 -0.00028 -0.00021 -0.00073 0.00057 0.00031 0.00066 0.00064 -0.00085 0.00019 -0.00096 0.00022 -0.00018 -0.00003 -0.00016 -0.00005 -0.00002 0.00022 -0.00008 0.00010 0.00023 0.00018 -0.00045 0.00008 -0.00006 0.00004 -0.00009 0.00005 0.00004 -0.00043 -0.00009 0.00031 0.00004 -0.00011 0.00029 -0.00018 -0.00050 0.00043 -0.00007 0.00042 -0.00008 -0.00221 -0.00174 -0.00138 0.00128 0.00176 0.00018 0.00116 0.00164 0.00006 0.00074 0.00122 -0.00036 -0.00347 -0.00369 -0.00335 -0.00357 -0.00321 -0.00343 -0.00095 -0.00082 -0.00073 -0.00174 -0.00161 -0.00153 -0.00108 -0.00094 -0.00086 -0.00013 0.00022 0.00010 0.00028 0.00063 0.00051 -0.00005 0.00030 0.00019 0.00029 0.00145 0.00051 0.00167 -0.00037 -0.00007 -0.00059 -0.00139 -0.00108 -0.00160 0.00101 0.00041 0.00028 0.00210 0.00150 0.00137</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="119">2.78111 1.86896 2.93310 2.90937 2.93780 2.94329 2.10426 2.09698 2.57826 2.07992 2.08413 2.08996 2.09111 2.09285 2.08753 2.08573 2.87880 2.87456 2.09539 2.08561 2.09557 2.07848 2.09544 2.09471 1.91005 1.94922 1.88843 1.89340 1.88633 1.95667 1.88768 1.89036 1.92530 1.93224 1.89810 1.92341 1.89427 2.28494 1.97829 2.01990 1.92694 1.92810 1.93433 1.90125 1.88603 1.88602 1.92950 1.91644 1.96880 1.88458 1.88536 1.87649 2.09317 2.21132 1.97866 1.93781 1.95106 1.93959 1.88476 1.86027 1.88682 1.98727 1.92948 1.92124 1.88188 1.88149 1.85719 -2.99799 1.20967 -0.88736 1.07409 -3.11644 -1.04200 -0.99993 1.09272 -3.11602 -3.04396 -0.95131 1.12313 1.13715 -1.99283 -3.07076 0.08244 -0.99197 2.16123 1.03944 -3.13961 -1.04971 -1.07404 1.03010 3.11999 3.08715 -1.09190 0.99799 1.06684 -3.13876 -1.04623 -3.05566 -0.97808 1.11446 -0.97767 1.09992 -3.09073 3.13497 -0.01636 -0.01845 3.11340 2.07593 -0.03004 -2.13987 -1.05716 3.12006 1.01023 -0.08055 2.04094 -2.19542 3.05184 -1.10985 0.93698</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">0.000410 0.000046 0.008653 0.002092</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">-8.570285e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 25 3 4 5 6 10 11 7 12 13 14 15 16 17 18 8 9 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4726 0.989 1.5521 1.5394 1.5546 1.5574 1.1133 1.1095 1.3644 1.1006 1.1028 1.1059 1.1065 1.1074 1.1047 1.1036 1.5234 1.5211 1.1088 1.1036 1.1089 1.0998 1.1088 1.1085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0004|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 3 3 3 4 4 5 1 1 1 2 2 10 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 4 4 8 7 7 7 19 19 20 7 7 7 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">25 4 5 6 5 6 6 2 10 11 10 11 11 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 9 9 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">109.3928 111.6327 108.2112 108.4997 108.091 112.1507 108.1234 108.2919 110.2742 110.6722 108.802 110.1923 108.5886 130.905 113.3583 115.7336 110.4149 110.4752 110.83 108.9209 108.0661 108.0547 110.539 109.7932 112.8297 107.9744 108.0269 107.5124 119.9345 126.6967 113.3662 111.053 111.7925 111.1129 107.9868 106.5918 108.0901 113.8723 110.5801 110.0546 107.8277 107.7774 106.4134</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">25 25 25 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 12 12 4 4 4 9 9 9 4 4 4 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">2 10 11 1 10 11 1 10 11 1 10 11 7 12 7 12 7 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 9 8 9 19 20 21 19 20 21 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-171.6459 69.4084 -50.763 61.4676 -178.6598 -59.7124 -57.3582 62.5144 -178.5382 -174.4483 -54.5757 64.3717 65.3529 -113.9696 -175.7498 4.9277 -56.6518 124.0257 59.61 -179.8393 -60.1021 -61.4379 59.1128 178.85 176.9423 -62.507 57.2302 61.1328 -179.8505 -59.9503 -175.0925 -56.0758 63.8244 -56.0136 63.0032 -177.0967 179.6039 -1.0205 -1.0866 178.289 118.9635 -1.7172 -122.5715 -60.4912 178.8281 57.9739 -4.6734 116.9135 -125.804 174.7372 -63.6759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.5157"
                                 y3="-1.9396"
                                 z3="-0.1004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.9524"
                                 y3="0.4396"
                                 z3="-0.0273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.4198"
                                 y3="-0.8070"
                                 z3="0.7569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.4277"
                                 y3="0.2456"
                                 z3="-0.6522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.9609"
                                 y3="0.6988"
                                 z3="-1.1753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.9812" y3="1.6811" z3="0.8840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6288"
                                 y3="-0.0040"
                                 z3="-0.0909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8488"
                                 y3="-0.1517"
                                 z3="-0.9670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9246"
                                 y3="-0.1629"
                                 z3="1.3722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.4133"
                                 y3="-0.6336"
                                 z3="1.1873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.7487"
                                 y3="-1.0622"
                                 z3="1.5801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.4280"
                                 y3="0.3274"
                                 z3="-1.7408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.9771"
                                 y3="-0.1234"
                                 z3="-1.9004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.7117"
                                 y3="1.6148"
                                 z3="-1.7249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.9793"
                                 y3="0.8160"
                                 z3="-0.7867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.0013"
                                 y3="1.8921"
                                 z3="1.2262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.6210"
                                 y3="2.5712"
                                 z3="0.3546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.3659"
                                 y3="1.5596"
                                 z3="1.7792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.2955"
                                 y3="-1.1420"
                                 z3="-0.8293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.6198"
                                 y3="-0.0381"
                                 z3="-2.0318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.5954"
                                 y3="0.6060"
                                 z3="-0.7072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.0606"
                                 y3="-0.0195"
                                 z3="2.0190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.6807"
                                 y3="0.5662"
                                 z3="1.6829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.3160"
                                 y3="-1.1668"
                                 z3="1.5685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.8274"
                                 y3="-2.6832"
                                 z3="0.4432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:25OCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s7;s7;s3;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.446067 0.000000 1.423707 1.545136 0.000000 2.975968 1.527355 2.550840 0.000000 2.883534 1.549891 2.508709 2.486852 0.000000 3.790013 1.540331 2.529657 2.530923 2.483031 0.000000 3.692495 2.619813 3.264588 1.349073 3.815206 3.256085 0.000000 4.795461 3.960024 4.649967 2.473595 4.888758 4.631874 1.509227 0.000000 4.142569 3.255570 3.460993 2.550643 4.725399 3.475967 1.501136 2.515179 0.000000 2.041934 2.182027 1.096519 3.496861 2.749879 2.738747 4.285880 5.706394 4.367279 0.000000 2.045043 2.209215 1.092319 2.842080 3.487518 2.839772 3.092658 4.500970 2.828161 1.763202 0.000000 3.407077 2.203219 3.307527 1.091669 2.482855 3.272296 2.067345 2.586228 3.488692 4.191691 3.787346 0.000000 2.598360 2.208050 2.799846 2.734452 1.096378 3.464234 4.036219 4.915419 5.092616 3.159821 3.808437 2.452182 0.000000 3.912950 2.199881 3.479893 2.757250 1.096912 2.710053 4.055787 4.949050 5.096560 3.745458 4.360817 2.497192 1.767081 0.000000 3.194756 2.196973 2.729262 3.457036 1.096305 2.744456 4.731926 5.910643 5.446772 2.513637 3.755656 3.571936 1.768390 1.767798 0.000000 4.083822 2.186598 2.800629 3.484163 2.681939 1.096461 4.302043 5.701817 4.433625 2.559378 3.228334 4.141603 3.720007 2.978213 2.483192 0.000000 4.621129 2.190751 3.494590 2.742596 2.764382 1.096488 3.448438 4.604381 3.871807 3.765166 3.836633 3.244340 3.766285 2.535478 3.153549 1.768076 0.000000 4.135134 2.204955 2.785067 2.875431 3.466132 1.093041 3.149753 4.561190 2.894658 3.058156 2.657068 3.813003 4.355216 3.754057 3.737197 1.758095 1.765756 0.000000 4.931035 4.603186 4.986212 3.190780 5.580144 5.403282 2.148992 1.095078 2.772112 6.075816 4.708198 3.348511 5.475866 5.785680 6.573332 6.441035 5.525255 5.244880 0.000000 4.944529 4.123934 4.968543 2.605587 4.717990 4.942139 2.179527 1.095055 3.476506 6.004109 5.043946 2.241040 4.599569 4.646306 5.799110 5.974513 4.796471 5.098114 1.766684 0.000000 5.742093 4.601352 5.412244 3.188610 5.576755 4.963167 2.149289 1.094996 2.776092 6.421076 5.185155 3.343407 5.745303 5.497154 6.578533 6.059302 4.771526 4.773200 1.777738 1.766699 0.000000 3.849151 2.906937 2.892306 2.757925 4.455218 2.889500 2.185125 3.483006 1.088765 3.624476 2.133875 3.828396 4.959850 4.936939 4.989069 3.695670 3.508523 2.141486 3.790461 4.340557 3.774735 0.000000 5.202784 4.017490 4.422358 3.260596 5.452645 3.910339 2.139623 2.750565 1.095358 5.256803 3.797768 4.105290 5.916983 5.657370 6.180366 4.887505 4.084805 3.205915 3.099528 3.764025 2.559461 1.755201 0.000000 4.250220 3.976121 3.839838 3.239145 5.413019 4.410284 2.139616 2.782636 1.095236 4.774505 3.066506 4.092511 5.617175 5.899674 6.125248 5.302180 4.906339 3.830175 2.590266 3.785290 3.155708 1.759340 1.774650 0.000000 0.972419 3.277022 1.945423 3.855288 3.751705 4.467379 4.405530 5.501273 4.614375 2.257836 2.254723 4.349758 3.473823 4.815272 3.883803 4.645073 5.391843 4.682118 5.498969 5.735832 6.445853 4.233082 5.693718 4.553409 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0583687 1.0389576 0.9721725</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.87438 -9.87326 -9.87218 -9.86507 -0.93499 -0.74430 -0.70884 -0.62156 -0.60771 -0.60405 -0.60036 -0.50040 -0.45663 -0.44753 -0.41501 -0.40240 -0.38347 -0.37664 -0.36714 -0.34167 -0.33509 -0.33356 -0.32767 -0.31435 -0.30464 -0.29449 -0.28519 -0.26860 -0.25472 -0.20482 -0.19097</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="86">0.00319 0.05080 0.08518 0.11225 0.11544 0.11841 0.12715 0.12905 0.14251 0.14923 0.15464 0.16051 0.17173 0.18129 0.18673 0.19343 0.20735 0.21050 0.21567 0.22229 0.23137 0.23537 0.24407 0.25581 0.27213 0.28014 0.28394 0.30063 0.31516 0.33398 0.34628 0.35002 0.37958 0.39421 0.40488 0.40602 0.42126 0.43472 0.44367 0.45327 0.47079 0.48581 0.49940 0.52726 0.53950 0.59108 0.62110 0.65105 0.66885 0.70093 0.79875 0.80901 0.87674 0.88846 0.91941 0.96807 0.98212 0.99309 1.01445 1.03419 1.05688 1.06986 1.08705 1.10107 1.12580 1.13954 1.14681 1.17409 1.18532 1.19883 1.26286 1.27718 1.29196 1.32374 1.35367 1.38671 1.72733 22.42133 22.55752 22.62382 22.62990 22.66139 22.66793 22.69584 22.79465 41.51583</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="122">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="122">-18.74599 -9.92963 -9.90673 -9.89226 -9.87828 -9.87438 -9.87326 -9.87218 -9.86507 -0.93499 -0.74430 -0.70884 -0.62156 -0.60771 -0.60405 -0.60036 -0.50040 -0.45663 -0.44753 -0.41501 -0.40240 -0.38347 -0.37664 -0.36714 -0.34167 -0.33509 -0.33356 -0.32767 -0.31435 -0.30464 -0.29449 -0.28519 -0.26860 -0.25472 -0.20482 -0.19097 0.00319 0.05080 0.08518 0.11225 0.11544 0.11841 0.12715 0.12905 0.14251 0.14923 0.15464 0.16051 0.17173 0.18129 0.18673 0.19343 0.20735 0.21050 0.21567 0.22229 0.23137 0.23537 0.24407 0.25581 0.27213 0.28014 0.28394 0.30063 0.31516 0.33398 0.34628 0.35002 0.37958 0.39421 0.40488 0.40602 0.42126 0.43472 0.44367 0.45327 0.47079 0.48581 0.49940 0.52726 0.53950 0.59108 0.62110 0.65105 0.66885 0.70093 0.79875 0.80901 0.87674 0.88846 0.91941 0.96807 0.98212 0.99309 1.01445 1.03419 1.05688 1.06986 1.08705 1.10107 1.12580 1.13954 1.14681 1.17409 1.18532 1.19883 1.26286 1.27718 1.29196 1.32374 1.35367 1.38671 1.72733 22.42133 22.55752 22.62382 22.62990 22.66139 22.66793 22.69584 22.79465 41.51583</array>
                     <matrix cols="122"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="122">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="122">1.13229 0.85953 0.94168 0.90493 1.33389 0.98881 1.14258 0.50920 0.20841 0.42115 1.17435 0.81400 0.72910 0.49315 0.86814 0.85647 0.86111 0.04350 -0.04323 -0.06292 1.17438 0.81413 0.74475 0.62422 0.95406 0.79898 0.85139 0.20688 0.07725 0.13836 1.17442 0.81395 0.75014 0.51746 0.89565 0.78652 0.91468 0.00259 0.26379 0.16858 1.17425 0.81423 0.72621 0.71056 0.89269 0.92845 0.89225 0.19762 0.23719 0.19256 1.17424 0.81423 0.72507 0.70895 0.92503 0.88590 0.90610 0.21427 0.18359 0.21086 1.17442 0.81403 0.75352 0.37169 0.91639 0.77025 0.87936 -0.04929 0.19565 -0.19342 1.17420 0.81427 0.72770 0.71552 0.90309 0.92281 0.91283 0.18996 0.22033 0.21357 1.17417 0.81425 0.72573 0.71471 0.93328 0.92427 0.89187 0.24529 0.22016 0.16539 0.52432 0.28879 0.52746 0.27325 0.52088 0.27092 0.51217 0.23263 0.51493 0.27272 0.51621 0.27937 0.51526 0.27597 0.51315 0.25558 0.51842 0.26632 0.51296 0.27073 0.51535 0.25177 0.51351 0.27366 0.52030 0.25449 0.51277 0.26610 0.51252 0.26355 0.50096 0.15445</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1390 -0.1769 1.8997</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9130</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.4963 -55.8341 -56.3297</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3300 2.7334 -4.2444</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0571 -0.2808 -0.7763 -1.3300 2.7334 -4.2444</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.6467 -21.9119 -7.1819 8.3700 -7.5940 6.1672 0.1998 -3.0757 7.6194 -6.4222</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1130.6704 -374.7781 -391.6942 -28.1508 11.3936 -47.2721 -23.3965 4.3532 1.5826 -238.6846 -259.8154 -137.2016 -7.0401 11.9023 -8.5348</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.5836"
                                 y3="-1.926796"
                                 z3="-0.206585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.970977"
                                 y3="0.441098"
                                 z3="-0.033275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.462042"
                                 y3="-0.809055"
                                 z3="0.744471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.413061"
                                 y3="0.20847"
                                 z3="-0.665871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.982585"
                                 y3="0.729545"
                                 z3="-1.177875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.976092"
                                 y3="1.659859"
                                 z3="0.936366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.633316"
                                 y3="-0.001784"
                                 z3="-0.092906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.862149"
                                 y3="-0.197621"
                                 z3="-0.971678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.936946"
                                 y3="-0.082268"
                                 z3="1.395386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.451612"
                                 y3="-0.581729"
                                 z3="1.201126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.747742"
                                 y3="-1.060641"
                                 z3="1.555336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.394775"
                                 y3="0.204477"
                                 z3="-1.766313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.04965"
                                 y3="-0.135225"
                                 z3="-1.859005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.668954"
                                 y3="1.618321"
                                 z3="-1.756509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.992708"
                                 y3="0.924551"
                                 z3="-0.77039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.000727"
                                 y3="1.856814"
                                 z3="1.307466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.626842"
                                 y3="2.562707"
                                 z3="0.404226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.31835"
                                 y3="1.514328"
                                 z3="1.810514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.318571"
                                 y3="-1.193745"
                                 z3="-0.801924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.616377"
                                 y3="-0.113687"
                                 z3="-2.044298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.644153"
                                 y3="0.552994"
                                 z3="-0.737852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.043665"
                                 y3="-0.03356"
                                 z3="2.035171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.617342"
                                 y3="0.738746"
                                 z3="1.699312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.46627"
                                 y3="-1.028817"
                                 z3="1.624698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.764542"
                                 y3="-2.76258"
                                 z3="0.290309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:25OCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s7;s7;s3;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.451992 0.000000 1.472626 1.552069 0.000000 2.959216 1.539434 2.557427 0.000000 2.856351 1.554562 2.516679 2.504554 0.000000 3.813069 1.557436 2.523590 2.569716 2.519628 0.000000 3.750619 2.642356 3.306679 1.364375 3.845354 3.260286 0.000000 4.831159 3.997677 4.692297 2.501291 4.936963 4.671504 1.523359 0.000000 4.285189 3.281921 3.536246 2.579833 4.758513 3.425127 1.521079 2.544072 0.000000 2.131736 2.182247 1.113310 3.509480 2.756642 2.696660 4.324060 5.753666 4.421159 0.000000 2.133835 2.197439 1.109514 2.809247 3.492857 2.799354 3.083394 4.490203 2.861879 1.804991 0.000000 3.299855 2.219164 3.283147 1.100600 2.504755 3.361827 2.092085 2.623177 3.529427 4.186375 3.733527 0.000000 2.481415 2.197493 2.752711 2.758014 1.102843 3.491268 4.086705 4.991694 5.146535 3.118547 3.769494 2.469657 0.000000 3.870065 2.200582 3.491399 2.740795 1.105940 2.780892 4.036992 4.944138 5.082220 3.768339 4.358186 2.501605 1.797320 0.000000 3.230115 2.205553 2.764622 3.481805 1.106535 2.742341 4.766255 5.964825 5.477752 2.539398 3.793397 3.603528 1.788174 1.790551 0.000000 4.096590 2.205045 2.777409 3.526680 2.729099 1.107423 4.315287 5.750023 4.390107 2.482156 3.184800 4.232820 3.741276 3.091099 2.484074 0.000000 4.630779 2.193413 3.490288 2.787283 2.775170 1.104664 3.454283 4.656779 3.814617 3.721870 3.803725 3.363955 3.798083 2.578108 3.108151 1.789326 0.000000 4.184600 2.230987 2.800462 2.893564 3.509421 1.103602 3.119391 4.559270 2.794246 3.052149 2.622968 3.875299 4.379931 3.815573 3.763123 1.789063 1.780986 0.000000 4.992301 4.654434 5.039205 3.229041 5.651783 5.441400 2.182559 1.108783 2.823551 6.138549 4.702052 3.381369 5.572763 5.804684 6.657358 6.484626 5.579608 5.233134 0.000000 4.929946 4.149833 4.989416 2.618864 4.755228 4.993561 2.187891 1.103613 3.506287 6.036254 5.017110 2.261420 4.669755 4.631063 5.844880 6.036129 4.865885 5.111031 1.789719 0.000000 5.810422 4.669944 5.488687 3.250205 5.646678 5.037342 2.183392 1.108886 2.805141 6.496582 5.210688 3.426025 5.843802 5.513773 6.647333 6.143936 4.856408 4.808302 1.777978 1.790974 0.000000 3.938570 2.926184 2.923331 2.784218 4.479307 2.855601 2.208486 3.517804 1.099840 3.634980 2.119970 3.863806 4.974288 4.946095 5.008139 3.656692 3.491587 2.074009 3.817111 4.372861 3.846588 0.000000 5.327801 3.995808 4.466406 3.276300 5.425645 3.787255 2.174566 2.840934 1.108770 5.261762 3.818679 4.151602 5.933486 5.575723 6.132423 4.767618 3.940662 3.038450 3.237658 3.839436 2.651154 1.784857 0.000000 4.534469 4.089522 4.031715 3.315607 5.544237 4.421835 2.167664 2.754773 1.108477 4.956295 3.214918 4.160655 5.773060 5.961541 6.273160 5.327435 4.894480 3.775741 2.577229 3.784379 3.077527 1.784048 1.775575 0.000000 0.989030 3.316324 2.028307 3.805703 3.794476 4.538393 4.394803 5.438557 4.701733 2.461252 2.351760 4.206635 3.406440 4.836414 4.028450 4.735947 5.446653 4.763868 5.430678 5.626676 6.426829 4.286971 5.783207 4.763014 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0417347 1.0169220 0.9561914</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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3741 NPrTT= 18382 LenC2= 3656 LenP2D= 12940.</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= 122 RedAO= T EigKep= 1.77D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-388.811073254570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-388.891713796491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080640541921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.090735983732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199022187240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.096804810046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006068826314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101075100276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004270290230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101835586586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000760486311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101848671260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013084674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101850110622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001439361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101797172193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052938429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101797471689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101797467745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101797480641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101797482196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101797482374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101797482377</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">-389.101797482372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-389.101797482</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.874867082434e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.871468854097e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.119898070967e+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=29228722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64716 IEndB=       64716 NGot=   939524096 MDV=   911308125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911308125 LenY=   911292800</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=   7503 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">5.47003653e-02 -6.95825395e-02 7.47399665e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003711289 -0.012036432 -0.028756749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002353325 -0.000978864 -0.005906113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001221981 0.012560554 0.009687939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007809428 0.000967666 -0.003865339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000634161 -0.003035869 -0.002318551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000962956 0.000176316 0.006091573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003582782 0.000190855 -0.000994376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002301562 0.000891392 -0.002070063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003409549 0.000642383 0.002647662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009247511 0.010977093 0.006475387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010221698 0.005752722 0.010367204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000896116 -0.000214775 -0.006060623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000833064 -0.005359068 -0.001201238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002983156 0.005678452 -0.001470904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006102586 0.000606330 0.003179734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007469316 0.001016483 0.001589663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002285316 0.002668074 -0.003825947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005713546 -0.000773360 0.005942831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006178243 -0.006405597 0.001281076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002641244 0.000625738 -0.005208324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008251340 0.003707713 0.002171824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007083084 0.000889265 0.003770790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007515071 0.003350061 0.002913042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005225246 -0.006582846 0.002523057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004367931 -0.015314289 0.003036445</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028756749</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006264972</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">-389.108011605505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108064968607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053363102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108064632501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000336105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108058101287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006531214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108058391573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108058379721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108058442721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108058444170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108058444724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108058444748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108058444749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-389.108058445</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">3.869916423923e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.862766188390e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.079650522193e+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=29227864.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64716 IEndB=       64716 NGot=   939524096 MDV=   911308125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911308125 LenY=   911292800</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=   7503 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="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string" dictRef="x:label" size="122">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="122">-18.749625 -9.935511 -9.909604 -9.898206 -9.884530 -9.878982 -9.878448 -9.877650 -9.867494 -0.915431 -0.740041 -0.704284 -0.619059 -0.605088 -0.601719 -0.597754 -0.496980 -0.449483 -0.443770 -0.411067 -0.397740 -0.379301 -0.373238 -0.362270 -0.341691 -0.334429 -0.330813 -0.326952 -0.314735 -0.302426 -0.292575 -0.284898 -0.268176 -0.256663 -0.208139 -0.191272 -0.001853 0.046107 0.077914 0.108577 0.111474 0.114089 0.122502 0.124574 0.139112 0.146368 0.148429 0.154776 0.166473 0.173749 0.181866 0.189282 0.200238 0.207531 0.208974 0.213507 0.226268 0.234410 0.237487 0.249836 0.272004 0.275123 0.281959 0.297074 0.308797 0.326779 0.343142 0.348696 0.374718 0.387393 0.395201 0.405880 0.412350 0.427527 0.430215 0.450082 0.460513 0.478720 0.492725 0.519247 0.528480 0.588351 0.605217 0.650339 0.676683 0.694650 0.795212 0.803079 0.871228 0.880320 0.905377 0.959092 0.977554 0.988947 1.004617 1.022555 1.048262 1.067342 1.071695 1.094068 1.119014 1.126823 1.146604 1.172695 1.183477 1.197898 1.257547 1.273295 1.291486 1.309551 1.342637 1.390191 1.680975 22.415637 22.549705 22.613223 22.625659 22.655703 22.659172 22.689015 22.778009 41.496886</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="122">29.119121 15.959632 15.960164 15.957625 15.956055 15.956389 15.956466 15.955601 15.956258 2.542049 1.418100 1.433102 1.334377 1.372905 1.541303 1.439428 1.436749 1.591549 1.260343 0.992318 1.065460 0.987225 1.013415 1.121026 1.084218 1.125973 1.026425 1.093838 1.106157 1.378440 1.469502 1.389817 1.415561 1.699182 2.165476 1.214573 1.400255 1.449451 1.205100 1.195585 1.078501 1.130743 1.047127 1.191364 1.051169 1.232354 1.098104 1.067210 1.195785 1.127548 0.944375 1.009464 1.122112 1.199741 1.458923 1.093679 1.346194 1.516197 1.312181 1.293557 1.517343 1.415595 1.256028 1.396052 1.265155 1.463728 1.457066 1.290597 2.162138 2.210195 2.179581 1.882502 1.653004 1.730940 1.688305 2.042793 2.472829 1.706933 1.672761 1.945984 2.265132 1.968347 2.808997 2.106712 2.394822 2.254027 2.337690 2.676602 3.049647 3.233452 3.091750 3.192521 3.134292 3.035811 2.872095 2.869758 2.657616 2.694026 2.567177 2.714477 2.667962 2.646446 2.583589 2.570038 2.606134 2.645878 2.679088 2.670581 3.094706 2.740996 2.655750 2.972804 4.712945 57.408051 57.400980 57.384319 57.398839 57.398286 57.399815 57.385043 57.399509 105.851492</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.869916423923D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT938.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T03:34:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.442480 0.266338 -0.384386 -0.287776 -0.766001 -0.748230 0.367401 -0.794263 -0.809115 0.186896 0.199285 0.208197 0.255202 0.212346 0.204421 0.208763 0.231266 0.215259 0.216301 0.232888 0.212830 0.225208 0.221122 0.223931 0.344596</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.87898 -9.87845 -9.87765 -9.86749 -0.91543 -0.74004 -0.70428 -0.61906 -0.60509 -0.60172 -0.59775 -0.49698 -0.44948 -0.44377 -0.41107 -0.39774 -0.37930 -0.37324 -0.36227 -0.34169 -0.33443 -0.33081 -0.32695 -0.31474 -0.30243 -0.29257 -0.28490 -0.26818 -0.25666 -0.20814 -0.19127</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.00185 0.04611 0.07791 0.10858 0.11147 0.11409 0.12250 0.12457 0.13911 0.14637 0.14843 0.15478 0.16647 0.17375 0.18187 0.18928 0.20024 0.20753 0.20897 0.21351 0.22627 0.23441 0.23749 0.24984 0.27200 0.27512 0.28196 0.29707 0.30880 0.32678 0.34314 0.34870 0.37472 0.38739 0.39520 0.40588 0.41235 0.42753 0.43022 0.45008 0.46051 0.47872 0.49272 0.51925 0.52848 0.58835 0.60522 0.65034 0.67668 0.69465 0.79521 0.80308 0.87123 0.88032 0.90538 0.95909 0.97755 0.98895 1.00462 1.02255 1.04826 1.06734 1.07170 1.09407 1.11901 1.12682 1.14660 1.17269 1.18348 1.19790 1.25755 1.27330 1.29149 1.30955 1.34264 1.39019 1.68097 22.41564 22.54970 22.61322 22.62566 22.65570 22.65917 22.68902 22.77801 41.49689</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="122">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="122">-18.74963 -9.93551 -9.90960 -9.89821 -9.88453 -9.87898 -9.87845 -9.87765 -9.86749 -0.91543 -0.74004 -0.70428 -0.61906 -0.60509 -0.60172 -0.59775 -0.49698 -0.44948 -0.44377 -0.41107 -0.39774 -0.37930 -0.37324 -0.36227 -0.34169 -0.33443 -0.33081 -0.32695 -0.31474 -0.30243 -0.29257 -0.28490 -0.26818 -0.25666 -0.20814 -0.19127 -0.00185 0.04611 0.07791 0.10858 0.11147 0.11409 0.12250 0.12457 0.13911 0.14637 0.14843 0.15478 0.16647 0.17375 0.18187 0.18928 0.20024 0.20753 0.20897 0.21351 0.22627 0.23441 0.23749 0.24984 0.27200 0.27512 0.28196 0.29707 0.30880 0.32678 0.34314 0.34870 0.37472 0.38739 0.39520 0.40588 0.41235 0.42753 0.43022 0.45008 0.46051 0.47872 0.49272 0.51925 0.52848 0.58835 0.60522 0.65034 0.67668 0.69465 0.79521 0.80308 0.87123 0.88032 0.90538 0.95909 0.97755 0.98895 1.00462 1.02255 1.04826 1.06734 1.07170 1.09407 1.11901 1.12682 1.14660 1.17269 1.18348 1.19790 1.25755 1.27330 1.29149 1.30955 1.34264 1.39019 1.68097 22.41564 22.54970 22.61322 22.62566 22.65570 22.65917 22.68902 22.77801 41.49689</array>
                        <matrix cols="122"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="122">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="122">1.13236 0.85949 0.94402 0.92014 1.34885 0.96931 1.11576 0.53212 0.21382 0.42769 1.17439 0.81400 0.72838 0.50241 0.86180 0.85013 0.85636 0.05597 -0.03493 -0.05289 1.17447 0.81413 0.74300 0.63723 0.94276 0.78690 0.83406 0.20539 0.08290 0.12753 1.17446 0.81398 0.75061 0.52528 0.88906 0.77836 0.91056 -0.00108 0.26476 0.16172 1.17427 0.81425 0.72493 0.71602 0.88727 0.92639 0.88738 0.19217 0.23687 0.18772 1.17427 0.81425 0.72336 0.71995 0.91865 0.88199 0.89736 0.20954 0.18778 0.20473 1.17446 0.81406 0.75282 0.39528 0.90832 0.76552 0.87056 -0.05195 0.20286 -0.18993 1.17424 0.81430 0.72568 0.72786 0.89559 0.91421 0.90707 0.19119 0.22353 0.21520 1.17422 0.81428 0.72347 0.73091 0.92507 0.91638 0.88229 0.24542 0.22243 0.16631 0.51550 0.30031 0.51845 0.28872 0.51653 0.27907 0.50857 0.23528 0.51123 0.28028 0.51200 0.28905 0.51081 0.28593 0.50993 0.26265 0.51435 0.27167 0.50798 0.27753 0.51183 0.25793 0.50809 0.28128 0.51606 0.26550 0.50736 0.27098 0.50792 0.27421 0.49141 0.16556</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.463570 0.244376 -0.348358 -0.267700 -0.747271 -0.731878 0.357997 -0.788862 -0.800785 0.184197 0.192834 0.204406 0.256159 0.208494 0.198958 0.203259 0.227415 0.213980 0.214486 0.230234 0.210635 0.218445 0.221658 0.217865 0.343025</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">-6.29725637e-02 -1.29930998e-01 7.38945147e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1601 -0.3303 1.8782</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9137</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.4353 -55.3749 -56.7635</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8045 2.5755 -3.6742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4226 0.4830 -0.9056 -0.8045 2.5755 -3.6742</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.1913 -25.8359 -6.3371 7.5438 -5.5403 6.7232 -1.0941 -2.7215 6.6921 -5.4750</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1158.0054 -361.7426 -402.9250 -18.2352 14.8853 -49.3142 -28.7648 8.0406 -7.2740 -246.9309 -266.9224 -141.4746 -8.0569 10.0150 -6.5019</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">-389.1080584</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.584E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.858E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.3141899,0.359086,-0.6732759,-0.59815,1.9148279,-2.7316556</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0629726 -0.129931 0.7389451</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.58360018"
                        y3="-1.92679572"
                        z3="-0.20658506">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024602 0.000344637 0.000266954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000056372 -0.000045651 -0.000035554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000760 -0.000408356 -0.000398960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000074296 0.000075950 0.000033442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003399 -0.000015686 -0.000056015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005640 0.000032178 0.000025163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026362 -0.000048820 -0.000029895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015791 0.000066198 -0.000028510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026220 -0.000067100 0.000038406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000046009 0.000060075 0.000057862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009861 0.000003468 0.000082617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001295 0.000032303 -0.000020490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000280 -0.000023435 0.000004521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011962 0.000017252 0.000009692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013670 0.000007419 0.000012383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000026148 -0.000001302 0.000020235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003246 0.000007991 0.000007103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000026893 -0.000033560 0.000028047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005495 -0.000020220 0.000016966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000019991 0.000010537 -0.000015262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000040692 0.000001330 0.000023821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000023187 0.000007664 -0.000005539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000031811 0.000027345 -0.000001145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000026417 -0.000001776 0.000000905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008229 -0.000028443 -0.000036747</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.97097703"
                        y3="0.44109804"
                        z3="-0.03327488"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.462042"
                        y3="-0.80905529"
                        z3="0.74447099"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.41306135"
                        y3="0.20846953"
                        z3="-0.66587149"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.98258549"
                        y3="0.72954527"
                        z3="-1.17787535"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.97609153"
                        y3="1.65985851"
                        z3="0.93636562"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63331617"
                        y3="-0.00178377"
                        z3="-0.09290565"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.86214898"
                        y3="-0.1976215"
                        z3="-0.97167836"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.93694631"
                        y3="-0.08226757"
                        z3="1.39538648"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.45161204"
                        y3="-0.58172916"
                        z3="1.20112583"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.74774227"
                        y3="-1.06064084"
                        z3="1.55533642"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.39477529"
                        y3="0.20447738"
                        z3="-1.76631262"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.04965025"
                        y3="-0.13522539"
                        z3="-1.85900481"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.66895415"
                        y3="1.61832056"
                        z3="-1.7565092"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.99270821"
                        y3="0.9245511"
                        z3="-0.77039004"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.00072748"
                        y3="1.85681377"
                        z3="1.30746578"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.62684247"
                        y3="2.56270724"
                        z3="0.40422646"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.31835021"
                        y3="1.51432831"
                        z3="1.81051365"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.31857107"
                        y3="-1.19374524"
                        z3="-0.80192387"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6163774"
                        y3="-0.1136873"
                        z3="-2.04429841"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.64415302"
                        y3="0.55299372"
                        z3="-0.73785196"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.04366473"
                        y3="-0.03356031"
                        z3="2.0351711"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.61734158"
                        y3="0.73874559"
                        z3="1.69931245"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.46626982"
                        y3="-1.02881661"
                        z3="1.62469751"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.76454239"
                        y3="-2.76258033"
                        z3="0.29030942"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:25OCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s7;s7;s3;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000079926</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H16O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.5836"
                        y3="-1.9268"
                        z3="-0.20659"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.97098"
                        y3="0.4411"
                        z3="-0.03328"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.46204"
                        y3="-0.80906"
                        z3="0.74447"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.41306"
                        y3="0.20847"
                        z3="-0.66587"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.98259"
                        y3="0.72955"
                        z3="-1.17788"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.97609"
                        y3="1.65986"
                        z3="0.93637"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63332"
                        y3="-0.00178"
                        z3="-0.09291"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.86215"
                        y3="-0.19762"
                        z3="-0.97168"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.93695"
                        y3="-0.08227"
                        z3="1.39539"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.45161"
                        y3="-0.58173"
                        z3="1.20113"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.74774"
                        y3="-1.06064"
                        z3="1.55534"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.39478"
                        y3="0.20448"
                        z3="-1.76631"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.04965"
                        y3="-0.13523"
                        z3="-1.85901"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.66895"
                        y3="1.61832"
                        z3="-1.75651"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.99271"
                        y3="0.92455"
                        z3="-0.77039"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.00073"
                        y3="1.85681"
                        z3="1.30747"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.62684"
                        y3="2.56271"
                        z3="0.40423"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.31835"
                        y3="1.51433"
                        z3="1.81051"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.31857"
                        y3="-1.19375"
                        z3="-0.80192"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.61638"
                        y3="-0.11369"
                        z3="-2.0443"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.64415"
                        y3="0.55299"
                        z3="-0.73785"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.04367"
                        y3="-0.03356"
                        z3="2.03517"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.61734"
                        y3="0.73875"
                        z3="1.69931"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.46627"
                        y3="-1.02882"
                        z3="1.6247"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.76454"
                        y3="-2.76258"
                        z3="0.29031"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</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/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:25OCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s7;s7;s3;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7824.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=000079926-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">000079926</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000383 0.000100 0.046747 0.013699</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.727998e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">478.7014543718</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.5836"
                                 y3="-1.926796"
                                 z3="-0.206585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.970977"
                                 y3="0.441098"
                                 z3="-0.033275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.462042"
                                 y3="-0.809055"
                                 z3="0.744471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.413061"
                                 y3="0.20847"
                                 z3="-0.665871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.982585"
                                 y3="0.729545"
                                 z3="-1.177875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.976092"
                                 y3="1.659859"
                                 z3="0.936366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.633316"
                                 y3="-0.001784"
                                 z3="-0.092906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.862149"
                                 y3="-0.197621"
                                 z3="-0.971678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.936946"
                                 y3="-0.082268"
                                 z3="1.395386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.451612"
                                 y3="-0.581729"
                                 z3="1.201126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.747742"
                                 y3="-1.060641"
                                 z3="1.555336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.394775"
                                 y3="0.204477"
                                 z3="-1.766313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.04965"
                                 y3="-0.135225"
                                 z3="-1.859005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.668954"
                                 y3="1.618321"
                                 z3="-1.756509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.992708"
                                 y3="0.924551"
                                 z3="-0.77039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.000727"
                                 y3="1.856814"
                                 z3="1.307466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.626842"
                                 y3="2.562707"
                                 z3="0.404226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.31835"
                                 y3="1.514328"
                                 z3="1.810514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.318571"
                                 y3="-1.193745"
                                 z3="-0.801924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.616377"
                                 y3="-0.113687"
                                 z3="-2.044298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.644153"
                                 y3="0.552994"
                                 z3="-0.737852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.043665"
                                 y3="-0.03356"
                                 z3="2.035171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.617342"
                                 y3="0.738746"
                                 z3="1.699312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.46627"
                                 y3="-1.028817"
                                 z3="1.624698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.764542"
                                 y3="-2.76258"
                                 z3="0.290309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:25OCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s7;s7;s3;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.451992 0.000000 1.472626 1.552068 0.000000 2.959216 1.539433 2.557427 0.000000 2.856351 1.554562 2.516678 2.504553 0.000000 3.813069 1.557436 2.523590 2.569716 2.519628 0.000000 3.750619 2.642355 3.306679 1.364375 3.845353 3.260287 0.000000 4.831159 3.997676 4.692297 2.501292 4.936963 4.671505 1.523359 0.000000 4.285188 3.281920 3.536245 2.579832 4.758512 3.425127 1.521079 2.544071 0.000000 2.131736 2.182247 1.113310 3.509479 2.756641 2.696660 4.324060 5.753666 4.421158 0.000000 2.133834 2.197439 1.109514 2.809247 3.492856 2.799355 3.083394 4.490202 2.861878 1.804992 0.000000 3.299855 2.219164 3.283147 1.100601 2.504755 3.361828 2.092085 2.623178 3.529427 4.186375 3.733527 0.000000 2.481415 2.197493 2.752711 2.758014 1.102843 3.491268 4.086704 4.991694 5.146534 3.118548 3.769494 2.469656 0.000000 3.870065 2.200582 3.491399 2.740795 1.105941 2.780892 4.036992 4.944138 5.082220 3.768339 4.358186 2.501605 1.797320 0.000000 3.230115 2.205552 2.764621 3.481804 1.106535 2.742341 4.766254 5.964825 5.477751 2.539397 3.793397 3.603527 1.788174 1.790551 0.000000 4.096590 2.205045 2.777409 3.526680 2.729100 1.107422 4.315286 5.750023 4.390107 2.482156 3.184801 4.232820 3.741277 3.091099 2.484075 0.000000 4.630779 2.193413 3.490287 2.787281 2.775169 1.104664 3.454283 4.656778 3.814617 3.721870 3.803725 3.363954 3.798083 2.578107 3.108151 1.789326 0.000000 4.184600 2.230987 2.800462 2.893564 3.509420 1.103603 3.119392 4.559269 2.794246 3.052149 2.622968 3.875300 4.379931 3.815573 3.763123 1.789063 1.780986 0.000000 4.992301 4.654434 5.039205 3.229041 5.651782 5.441400 2.182559 1.108783 2.823551 6.138549 4.702052 3.381369 5.572762 5.804684 6.657358 6.484625 5.579607 5.233133 0.000000 4.929945 4.149832 4.989416 2.618864 4.755227 4.993562 2.187890 1.103613 3.506286 6.036253 5.017109 2.261420 4.669754 4.631062 5.844879 6.036128 4.865884 5.111030 1.789719 0.000000 5.810422 4.669944 5.488687 3.250205 5.646678 5.037343 2.183392 1.108886 2.805141 6.496582 5.210688 3.426026 5.843802 5.513773 6.647333 6.143935 4.856407 4.808301 1.777978 1.790974 0.000000 3.938570 2.926184 2.923331 2.784218 4.479306 2.855601 2.208486 3.517803 1.099840 3.634980 2.119971 3.863806 4.974288 4.946094 5.008139 3.656691 3.491587 2.074009 3.817111 4.372861 3.846588 0.000000 5.327802 3.995808 4.466406 3.276299 5.425644 3.787255 2.174566 2.840933 1.108771 5.261762 3.818679 4.151603 5.933486 5.575723 6.132423 4.767618 3.940661 3.038450 3.237657 3.839435 2.651153 1.784858 0.000000 4.534469 4.089522 4.031716 3.315607 5.544237 4.421836 2.167665 2.754773 1.108478 4.956295 3.214918 4.160656 5.773060 5.961542 6.273160 5.327435 4.894480 3.775741 2.577230 3.784379 3.077528 1.784049 1.775576 0.000000 0.989029 3.316324 2.028307 3.805703 3.794475 4.538393 4.394802 5.438556 4.701732 2.461253 2.351759 4.206634 3.406440 4.836413 4.028450 4.735947 5.446652 4.763868 5.430677 5.626675 6.426829 4.286971 5.783207 4.763014 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H16O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.552023"
                                 y3="1.912588"
                                 z3="-0.248328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.937298"
                                 y3="-0.42835"
                                 z3="0.144593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.418677"
                                 y3="0.603722"
                                 z3="-0.90993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.438786"
                                 y3="-0.050165"
                                 z3="0.721847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.963028"
                                 y3="-0.443944"
                                 z3="1.312624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.930385"
                                 y3="-1.840148"
                                 z3="-0.512969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.666055"
                                 y3="0.023748"
                                 z3="0.130353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.883892"
                                 y3="0.423306"
                                 z3="0.953668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.988124"
                                 y3="-0.245312"
                                 z3="-1.331687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.402506"
                                 y3="0.272998"
                                 z3="-1.312623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.694373"
                                 y3="0.660693"
                                 z3="-1.748476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.40685"
                                 y3="0.211116"
                                 z3="1.790508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.038537"
                                 y3="0.555981"
                                 z3="1.771657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.656599"
                                 y3="-1.171768"
                                 z3="2.086885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.968018"
                                 y3="-0.731801"
                                 z3="0.949923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.950337"
                                 y3="-2.12143"
                                 z3="-0.840017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.587763"
                                 y3="-2.592427"
                                 z3="0.219814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.261849"
                                 y3="-1.901257"
                                 z3="-1.388905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.342385"
                                 y3="1.353392"
                                 z3="0.561079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.624833"
                                 y3="0.591932"
                                 z3="2.01311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.668736"
                                 y3="-0.358909"
                                 z3="0.911404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.102848"
                                 y3="-0.44494"
                                 z3="-1.953044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.672238"
                                 y3="-1.112667"
                                 z3="-1.426855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.520252"
                                 y3="0.622852"
                                 z3="-1.769698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.726787"
                                 y3="2.608398"
                                 z3="-0.929125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,5,6,4,3,7,2,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:25OCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s7;s7;s3;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0417347 1.0169222 0.9561914</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= 3741 NPrTT= 18382 LenC2= 3656 LenP2D= 12940.</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= 122 RedAO= T EigKep= 1.77D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-388.832663108969</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-388.904756486243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072093377274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.094064894949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189308408706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.102430488325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008365593376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.107043198391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004612710065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.107930511603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000887313213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.107946773953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016262350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.107948441445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001667492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108060133656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111692210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108060373814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108060331236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108060388657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108060390445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108060390555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108060390557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.108060390559</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">-389.108060391</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.869916288125e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.862766240609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.079650970340e+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=29228072.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64924 IEndB=       64924 NGot=   939524096 MDV=   911307917</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   911307917 LenY=   911292592</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=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523720 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=29232140.</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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 3.97D-15 1.28D-09 XBig12= 1.31D+02 8.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 3.37D+01 2.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 4.98D-02 2.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 9.29D-06 2.94D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 3.43D-10 1.60D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 5.65D-15 8.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 334 with 78 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 91.42 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">108.970 -3.258 80.529 4.481 0.642 84.750</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">171.916 -4.848 124.058 16.201 1.669 137.820</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">PT741.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T03:38:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-18.74964 -9.93551 -9.90961 -9.89820 -9.88453 -9.87898 -9.87845 -9.87764 -9.86749 -0.91544 -0.74004 -0.70428 -0.61906 -0.60508 -0.60173 -0.59775 -0.49698 -0.44949 -0.44377 -0.41107 -0.39774 -0.37930 -0.37324 -0.36227 -0.34169 -0.33442 -0.33081 -0.32695 -0.31473 -0.30243 -0.29257 -0.28490 -0.26817 -0.25667 -0.20815 -0.19127</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.00185 0.04610 0.07791 0.10859 0.11148 0.11409 0.12251 0.12458 0.13912 0.14637 0.14843 0.15478 0.16648 0.17376 0.18190 0.18928 0.20025 0.20753 0.20898 0.21352 0.22628 0.23442 0.23749 0.24983 0.27201 0.27514 0.28197 0.29708 0.30880 0.32679 0.34314 0.34871 0.37472 0.38740 0.39519 0.40589 0.41236 0.42752 0.43020 0.45010 0.46050 0.47873 0.49268 0.51922 0.52845 0.58833 0.60522 0.65034 0.67668 0.69465 0.79525 0.80308 0.87122 0.88032 0.90538 0.95909 0.97757 0.98894 1.00460 1.02256 1.04826 1.06735 1.07169 1.09408 1.11904 1.12683 1.14661 1.17269 1.18348 1.19790 1.25755 1.27331 1.29151 1.30956 1.34264 1.39020 1.68097 22.41564 22.54970 22.61323 22.62565 22.65570 22.65918 22.68901 22.77801 41.49688</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.463579 0.244267 -0.348289 -0.267685 -0.747294 -0.731704 0.357980 -0.788821 -0.800821 0.184216 0.192807 0.204400 0.256147 0.208502 0.198963 0.203242 0.227390 0.213936 0.214474 0.230221 0.210631 0.218455 0.221664 0.217863 0.343035</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.120544 0.244267 0.028734 -0.063286 -0.083682 -0.087137 0.357980 -0.133494 -0.142839</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">-7.20583082e-02 -4.62129832e-02 -7.48062473e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.08970010e+02 -3.25795380e+00 8.05290454e+01 4.48143274e+00 6.42393443e-01 8.47496452e+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">-3.9573 -0.0010 -0.0010 -0.0004 8.1813 16.2536 58.0497 89.5437 117.9553</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">57.9544 89.5109 117.9285 148.7839 164.3230 185.0938 187.5076 219.1130 240.7903 265.8528 313.1263 322.0238 341.8173 369.5536 425.7541 451.4964 535.7558 550.2347 761.1251 815.6133 829.9304 902.9590 927.0675 937.8775 947.3579 966.4135 993.0144 1002.0373 1017.6163 1075.3692 1081.8360 1118.9018 1178.0669 1189.1591 1198.6694 1264.4406 1284.2773 1366.9732 1369.6931 1379.3693 1388.6980 1399.4894 1406.1850 1453.6790 1459.0685 1461.7361 1465.4565 1469.9428 1475.3847 1478.7483 1486.3960 1490.7359 1686.1892 2927.9214 2955.3318 2962.8284 2973.8386 2977.6422 2996.1007 3024.6300 3027.9230 3063.2412 3069.7225 3078.3144 3084.2776 3086.8989 3097.7021 3110.5994 3580.9277</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.3499 3.8229 1.3922 1.4016 1.1338 1.2872 1.4888 1.3407 2.8050 1.1469 2.6347 2.7273 2.3824 2.6564 2.2616 2.4829 2.6856 2.7222 3.4234 3.0398 1.4610 1.8254 1.8069 1.4789 1.5308 2.5619 1.2511 1.9553 1.4738 1.5429 1.6583 1.8358 1.3679 1.6716 2.5080 2.2059 2.1236 1.2349 1.2263 1.2675 1.3322 1.2444 1.2694 1.0567 1.0550 1.0579 1.0481 1.0621 1.0645 1.0586 1.0618 1.0606 6.8481 1.0592 1.0378 1.0399 1.0366 1.0366 1.1011 1.0970 1.0962 1.0987 1.0979 1.0948 1.0935 1.0980 1.0989 1.0937 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0047 0.0180 0.0114 0.0183 0.0180 0.0260 0.0308 0.0379 0.0958 0.0478 0.1522 0.1666 0.1640 0.2137 0.2415 0.2982 0.4542 0.4856 1.1685 1.1914 0.5929 0.8769 0.9150 0.7665 0.8095 1.4097 0.7269 1.1567 0.8992 1.0513 1.1435 1.3541 1.1185 1.3927 2.1231 2.0780 2.0636 1.3596 1.3555 1.4209 1.5137 1.4360 1.4789 1.3157 1.3233 1.3318 1.3262 1.3521 1.3652 1.3638 1.3822 1.3887 11.4719 5.3502 5.3402 5.3786 5.4010 5.4150 5.8238 5.9129 5.9216 6.0740 6.0954 6.1122 6.1286 6.1646 6.2127 6.2351 8.0586</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.6478 2.0148 7.3178 43.7542 46.3143 56.6325 0.2690 0.6108 4.8654 0.6248 1.2908 1.7864 2.3164 0.3761 1.9732 12.3224 2.5031 3.6850 4.7821 2.1730 25.3647 2.1632 3.5084 5.8679 1.7374 48.9785 2.3667 29.0225 4.4848 22.1374 3.4725 18.1649 7.9040 22.9593 9.1317 4.3432 7.4862 3.4997 16.5681 9.6777 28.0629 13.1089 6.4455 1.5395 7.5068 11.4351 4.0652 15.3658 5.8260 3.6172 8.5625 25.3683 6.2676 74.7132 40.8696 57.2653 26.8286 49.1285 62.7266 3.2187 54.2785 3.1642 82.7970 12.2746 24.3548 56.8616 22.1142 34.6501 2.4434</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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