<?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">000116736</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-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="-1.0294"
                        y3="2.3273"
                        z3="-0.7135"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.5307"
                        y3="-1.2639"
                        z3="-0.7429"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.0675"
                        y3="0.1619"
                        z3="-0.4994"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7038"
                        y3="-1.8595"
                        z3="0.4087"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4845"
                        y3="-1.0151"
                        z3="0.7799"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7113"
                        y3="-1.0484"
                        z3="0.2234"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.7976"
                        y3="0.6623"
                        z3="-1.7497"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8816"
                        y3="-0.2094"
                        z3="0.6835"/>
                  <atom elementType="C" id="a9" x3="3.0099" y3="0.2121" z3="0.6769"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0052"
                        y3="1.0977"
                        z3="-0.0931"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0076"
                        y3="-2.0086"
                        z3="-0.8993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8152"
                        y3="0.9747"
                        z3="1.7587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8050"
                        y3="1.9689"
                        z3="0.1669"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.3698"
                        y3="-1.9430"
                        z3="-0.9457"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.9181"
                        y3="-1.2588"
                        z3="-1.6538"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.2222"
                        y3="0.8379"
                        z3="-0.3269"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.3336"
                        y3="-1.9744"
                        z3="1.2995"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.3967"
                        y3="-2.8797"
                        z3="0.1524"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3160"
                        y3="-0.3157"
                        z3="1.5971"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.1707"
                        y3="1.6824"
                        z3="-1.6051"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.6519"
                        y3="0.0234"
                        z3="-2.0011"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.1223"
                        y3="0.6758"
                        z3="-2.6122"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7700"
                        y3="0.0109"
                        z3="1.7535"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8098"
                        y3="-0.7858"
                        z3="0.5903"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.8996"
                        y3="-0.4118"
                        z3="0.6364"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.8935"
                        y3="1.6492"
                        z3="0.2316"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.0935"
                        y3="0.9182"
                        z3="-1.1699"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.4647"
                        y3="-1.4703"
                        z3="-1.7369"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.1356"
                        y3="-2.5247"
                        z3="-1.3047"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.7166"
                        y3="-2.7710"
                        z3="-0.5594"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.5313"
                        y3="0.9659"
                        z3="2.5730"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.9453"
                        y3="1.6152"
                        z3="1.8519"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.6582"
                        y3="2.2861"
                        z3="1.2138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 20 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</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/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,11,9,4,10,2,5,8,13,3,6,1/CRV:1.3,4.3,8.3,10.3,12.3,13.1/rA:33O1CCCC3C3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s6;s3;s8;s6;s9;s1s10;s2;s2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s13;/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-20281.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=000116736.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">000116736</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 3 4 14 15 7 9 16 5 17 18 6 19 8 11 20 21 22 10 23 24 12 25 13 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2268 1.5428 1.5378 1.0984 1.0977 1.5319 1.5081 1.096 1.5043 1.097 1.0958 1.3475 1.0887 1.5117 1.5067 1.0958 1.096 1.0955 1.5254 1.0981 1.0966 1.3378 1.0874 1.5057 1.0948 1.0952 1.0956 1.0914 1.0952 1.0844 1.0843 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 3 3 4 4 14 2 2 2 7 7 9 2 2 2 5 5 17 4 4 6 5 5 8 3 3 3 20 20 21 6 6 6 10 10 23 3 3 12 8 8 8 13 13 26 6 6 6 28 28 29 9 9 31 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 14 15 14 15 15 7 9 16 9 16 16 5 17 18 17 18 18 6 19 19 8 11 11 20 21 22 21 22 22 10 23 24 23 24 24 12 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 32 10 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">115.267 109.5555 108.7133 108.0354 108.8526 106.021 109.8089 111.795 109.0558 109.1424 107.131 109.7951 113.0891 109.8752 109.6415 108.1759 111.0347 104.6735 127.1133 115.0592 117.8235 124.4297 120.1655 115.3558 111.0185 111.6102 110.6601 107.9115 107.5965 107.8833 112.5414 109.2221 109.7365 109.4144 109.7887 105.9196 123.9699 117.5894 118.4406 110.078 110.2667 111.5084 107.7022 109.2002 107.9827 109.7915 114.8991 109.8573 106.3628 108.0118 107.6581 120.4295 121.5334 118.037 123.3018 120.84 115.8555</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 9 9 9 16 16 16 2 2 7 7 16 16 2 2 17 17 18 18 4 4 19 19 5 5 5 11 11 11 5 5 5 8 8 8 6 6 6 23 23 23 24 24 24 3 3 25 25 8 8 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">7 9 16 7 9 16 7 9 16 5 17 18 5 17 18 5 17 18 20 21 22 20 21 22 20 21 22 12 25 12 25 12 25 6 19 6 19 6 19 8 11 8 11 10 23 24 10 23 24 28 29 30 28 29 30 13 26 27 13 26 27 13 26 27 31 32 31 32 1 33 1 33 1 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-176.6672 62.0405 -59.5602 61.2617 -60.0306 178.3687 -54.1776 -175.4699 62.9294 57.233 -63.7438 -178.2643 -179.8831 59.1401 -55.3803 -65.1821 173.8411 59.3206 178.898 -60.6653 59.4915 -58.23 62.2067 -177.6365 60.5935 -178.9699 -58.8131 -120.9751 59.037 117.3477 -62.6402 0.1982 -179.7897 86.3442 -94.4027 -151.7211 27.532 -37.3964 141.8567 177.3438 0.0099 -1.8911 -179.2251 93.4691 -28.2571 -143.9599 -89.0815 149.1923 33.4895 -129.1209 -9.3114 112.2354 53.3124 173.1219 -65.3313 -64.386 176.9237 56.9732 57.2309 -61.4594 178.5901 173.0724 54.3821 -65.5685 179.9752 0.0488 -0.0369 -179.9634 118.6156 -61.9746 -121.1327 58.2771 -4.1118 175.2981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 7021 NPrTT= 34786 LenC2= 6656 LenP2D= 22301.</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= 170 RedAO= T EigKep= 1.81D-03 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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 16 out of a maximum of 173</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="93">0.00096 0.00140 0.00241 0.00273 0.00294 0.00346 0.00617 0.00660 0.00706 0.01380 0.01575 0.01601 0.02802 0.02914 0.02934 0.03347 0.03992 0.04029 0.04091 0.04391 0.04667 0.04727 0.04807 0.05374 0.05477 0.05504 0.05529 0.05556 0.05651 0.06972 0.07222 0.08542 0.08674 0.09272 0.09450 0.12406 0.12798 0.12859 0.13001 0.15398 0.15916 0.15996 0.15996 0.16000 0.16002 0.16009 0.16013 0.16026 0.16078 0.16161 0.16565 0.18084 0.20020 0.21587 0.21910 0.22011 0.22099 0.22463 0.22721 0.23836 0.25330 0.28053 0.28540 0.29113 0.29375 0.31355 0.31560 0.31814 0.31879 0.32320 0.33282 0.33661 0.33901 0.33942 0.33977 0.34057 0.34115 0.34131 0.34137 0.34166 0.34192 0.34197 0.34230 0.34281 0.34528 0.34928 0.35060 0.35386 0.35478 0.36990 0.56041 0.58812 0.88013</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.64303980D-08.</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">0.00256594 0.00000269 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000127 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">2.36956 2.94213 2.94267 2.09902 2.09425 2.93339 2.86840 2.09460 2.86984 2.09126 2.09292 2.58071 2.08079 2.88578 2.86994 2.08708 2.09257 2.08957 2.94992 2.09292 2.09583 2.56427 2.08598 2.86989 2.09926 2.08552 2.09404 2.08294 2.09326 2.07140 2.07464 2.12235 2.00258 1.89918 1.88953 1.90054 1.90218 1.86505 1.92050 1.94259 1.88877 1.92520 1.88869 1.89675 1.97704 1.89795 1.88967 1.90179 1.93041 1.86334 2.21493 2.01627 2.05157 2.09912 2.16288 2.02096 1.93930 1.93559 1.92980 1.88339 1.88909 1.88480 1.97168 1.91534 1.92545 1.90394 1.87999 1.86401 2.19716 2.00974 2.07622 1.93731 1.89627 1.95489 1.88250 1.91104 1.87943 1.94139 1.95944 1.93507 1.87212 1.86456 1.88724 2.12706 2.11965 2.03642 2.18606 2.10479 1.99233 -3.07801 1.06551 -1.01758 1.07148 -1.06819 3.13191 -0.94945 -3.08912 1.11097 1.04463 -1.07251 -3.09084 -3.10559 1.06045 -0.95788 -1.07704 3.08900 1.07067 3.11572 -1.07268 1.01761 -1.01757 1.07721 -3.11568 1.05525 -3.13316 -1.04286 -2.12803 1.02581 2.01819 -1.11115 -0.04970 3.10414 1.50592 -1.60361 -2.66228 0.51138 -0.61914 2.55452 -3.09775 0.01983 0.01120 3.12879 2.00788 -0.12087 -2.17005 -1.11159 3.04285 0.99367 -1.89366 0.20439 2.31737 1.22490 -2.96023 -0.84725 -1.05877 -3.12595 1.08329 1.07637 -0.99082 -3.06476 3.09344 1.02626 -1.04768 -3.12407 0.00621 0.00485 3.13513 2.28074 -0.86470 -1.92696 1.21079 0.11352 -3.03191</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">0.00005 -0.00006 -0.00001 0.00002 0.00002 0.00005 0.00002 0.00002 0.00007 0.00001 0.00004 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00002 0.00002 0.00010 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00000 0.00002 0.00002 0.00002 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00010 0.00003 0.00003 -0.00018 0.00002 -0.00002 0.00002 0.00000 -0.00012 -0.00014 -0.00004 0.00008 0.00009 0.00014 -0.00007 0.00000 0.00000 0.00008 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00003 0.00007 0.00003 0.00005 0.00007 0.00004 0.00005 0.00003 0.00000 0.00002 -0.00017 -0.00017 -0.00018 -0.00015 -0.00015 -0.00016 -0.00015 -0.00014 -0.00016 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00070 -0.00064 -0.00071 -0.00064 -0.00069 -0.00063 -0.00125 -0.00115 -0.00123 -0.00113 -0.00122 -0.00112 0.00014 0.00016 0.00003 0.00005 -0.00039 -0.00050 -0.00060 -0.00041 -0.00052 -0.00062 -0.00205 -0.00200 -0.00199 -0.00203 -0.00198 -0.00197 0.00133 0.00139 0.00133 0.00147 0.00153 0.00147 0.00141 0.00147 0.00142 0.00009 0.00010 0.00002 0.00004 -0.00131 -0.00118 -0.00150 -0.00137 -0.00124 -0.00111</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00005 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00007 0.00006 -0.00002 0.00005 0.00003 -0.00004 0.00008 0.00004 -0.00003 -0.00005 -0.00002 -0.00002 0.00006 -0.00003 0.00013 -0.00006 -0.00008 -0.00003 -0.00011 0.00010 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00011 0.00009 0.00004 -0.00001 -0.00005 0.00003 0.00002 0.00013 0.00007 -0.00002 -0.00007 -0.00007 -0.00005 -0.00001 0.00000 -0.00009 0.00005 0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00004 0.00045 0.00043 0.00045 0.00039 0.00037 0.00040 0.00042 0.00040 0.00043 -0.00012 -0.00007 -0.00008 -0.00006 -0.00001 -0.00002 -0.00007 -0.00002 -0.00003 -0.00014 -0.00013 -0.00015 -0.00006 -0.00006 -0.00008 -0.00013 -0.00013 -0.00015 -0.00023 -0.00013 -0.00032 -0.00022 -0.00026 -0.00016 -0.00181 -0.00154 -0.00185 -0.00158 -0.00197 -0.00170 0.00036 0.00007 0.00008 -0.00021 0.00058 0.00047 0.00056 0.00085 0.00074 0.00083 -0.00010 -0.00004 -0.00007 -0.00038 -0.00031 -0.00035 0.00001 -0.00003 0.00000 0.00005 0.00001 0.00004 0.00011 0.00007 0.00010 0.00010 0.00001 -0.00001 -0.00009 0.00019 0.00028 0.00030 0.00040 0.00017 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">0.00007 -0.00004 0.00000 0.00002 0.00000 0.00003 0.00004 0.00002 0.00012 -0.00002 0.00005 -0.00003 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00008 0.00008 -0.00001 0.00004 0.00000 -0.00002 0.00006 0.00005 -0.00001 -0.00002 -0.00003 -0.00006 0.00006 0.00000 0.00009 -0.00008 -0.00006 -0.00002 -0.00015 0.00010 0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00006 0.00002 0.00004 0.00002 0.00002 0.00006 -0.00008 0.00012 -0.00015 0.00001 -0.00007 0.00004 0.00003 0.00002 -0.00008 -0.00006 0.00001 0.00002 0.00009 -0.00008 0.00000 -0.00009 0.00013 0.00002 0.00004 0.00003 -0.00005 0.00002 -0.00007 0.00000 0.00007 0.00052 0.00046 0.00050 0.00046 0.00041 0.00045 0.00046 0.00040 0.00044 -0.00029 -0.00023 -0.00026 -0.00021 -0.00015 -0.00018 -0.00022 -0.00016 -0.00019 -0.00018 -0.00016 -0.00017 -0.00008 -0.00007 -0.00008 -0.00018 -0.00017 -0.00018 -0.00093 -0.00077 -0.00103 -0.00087 -0.00095 -0.00078 -0.00307 -0.00269 -0.00308 -0.00271 -0.00319 -0.00281 0.00050 0.00022 0.00012 -0.00015 0.00019 -0.00003 -0.00004 0.00044 0.00022 0.00021 -0.00215 -0.00204 -0.00206 -0.00241 -0.00230 -0.00232 0.00134 0.00136 0.00133 0.00152 0.00154 0.00152 0.00152 0.00154 0.00151 0.00018 0.00011 0.00002 -0.00005 -0.00112 -0.00090 -0.00120 -0.00097 -0.00108 -0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">2.36963 2.94209 2.94267 2.09904 2.09425 2.93341 2.86844 2.09462 2.86996 2.09124 2.09297 2.58068 2.08081 2.88581 2.86993 2.08708 2.09258 2.08958 2.94997 2.09290 2.09586 2.56428 2.08600 2.86989 2.09927 2.08553 2.09407 2.08293 2.09330 2.07141 2.07466 2.12234 2.00250 1.89927 1.88952 1.90057 1.90219 1.86503 1.92056 1.94264 1.88877 1.92518 1.88866 1.89670 1.97710 1.89795 1.88976 1.90171 1.93035 1.86333 2.21478 2.01637 2.05161 2.09913 2.16289 2.02093 1.93928 1.93558 1.92974 1.88341 1.88912 1.88482 1.97171 1.91540 1.92537 1.90406 1.87984 1.86402 2.19709 2.00978 2.07624 1.93733 1.89620 1.95484 1.88252 1.91106 1.87952 1.94131 1.95944 1.93498 1.87225 1.86458 1.88728 2.12709 2.11960 2.03644 2.18599 2.10479 1.99240 -3.07749 1.06597 -1.01708 1.07194 -1.06778 3.13236 -0.94900 -3.08872 1.11142 1.04434 -1.07275 -3.09110 -3.10580 1.06030 -0.95806 -1.07726 3.08884 1.07048 3.11554 -1.07284 1.01744 -1.01766 1.07714 -3.11576 1.05506 -3.13332 -1.04304 -2.12897 1.02504 2.01716 -1.11202 -0.05065 3.10336 1.50285 -1.60630 -2.66537 0.50867 -0.62233 2.55171 -3.09726 0.02006 0.01132 3.12863 2.00807 -0.12090 -2.17008 -1.11115 3.04307 0.99388 -1.89581 0.20235 2.31532 1.22249 -2.96253 -0.84957 -1.05743 -3.12460 1.08462 1.07789 -0.98927 -3.06324 3.09496 1.02780 -1.04616 -3.12388 0.00632 0.00487 3.13507 2.27961 -0.86560 -1.92816 1.20981 0.11245 -3.03276</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">0.000040 0.000007 0.008364 0.002566</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">-1.399828e-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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 3 4 14 15 7 9 16 5 17 18 6 19 8 11 20 21 22 10 23 24 12 25 13 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2539 1.5569 1.5572 1.1108 1.1082 1.5523 1.5179 1.1084 1.5187 1.1066 1.1075 1.3657 1.1011 1.5271 1.5187 1.1044 1.1073 1.1058 1.561 1.1075 1.1091 1.357 1.1039 1.5187 1.1109 1.1036 1.1081 1.1022 1.1077 1.0961 1.0979 1.1231</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 3 3 4 4 14 2 2 2 7 7 9 2 2 2 5 5 17 4 4 6 5 5 8 3 3 3 20 20 21 6 6 6 10 10 23 3 3 12 8 8 8 13 13 26 6 6 6 28 28 29 9 9 31 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 14 15 14 15 15 7 9 16 9 16 16 5 17 18 17 18 18 6 19 19 8 11 11 20 21 22 21 22 22 10 23 24 23 24 24 12 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 32 10 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">114.7392 108.8153 108.2623 108.8926 108.9871 106.8596 110.0367 111.3022 108.2187 110.3058 108.2139 108.676 113.2758 108.7447 108.2699 108.9646 110.6043 106.7616 126.906 115.5236 117.5464 120.2707 123.9238 115.7924 111.1138 110.9009 110.5693 107.9101 108.2366 107.9911 112.9691 109.7407 110.32 109.0879 107.7156 106.7999 125.8882 115.1497 118.9585 110.9999 108.6485 112.0072 107.8595 109.4946 107.6833 111.2336 112.2679 110.8714 107.2648 106.8314 108.1309 121.8718 121.4468 116.6784 125.2522 120.5954 114.152</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 9 9 9 16 16 16 2 2 7 7 16 16 2 2 17 17 18 18 4 4 19 19 5 5 5 11 11 11 5 5 5 8 8 8 6 6 6 23 23 23 24 24 24 3 3 25 25 8 8 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">7 9 16 7 9 16 7 9 16 5 17 18 5 17 18 5 17 18 20 21 22 20 21 22 20 21 22 12 25 12 25 12 25 6 19 6 19 6 19 8 11 8 11 10 23 24 10 23 24 28 29 30 28 29 30 13 26 27 13 26 27 13 26 27 31 32 31 32 1 33 1 33 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-176.3569 61.0492 -58.3032 61.3913 -61.2027 179.4449 -54.3996 -176.9936 63.6541 59.8529 -61.4506 -177.0922 -177.9371 60.7594 -54.8823 -61.7098 176.9867 61.3451 178.5178 -61.46 58.305 -58.3027 61.7195 -178.5155 60.4612 -179.5166 -59.7516 -121.9274 58.7746 115.6337 -63.6643 -2.8478 177.8542 86.2828 -91.8799 -152.5375 29.2998 -35.4742 146.3631 -177.4881 1.1363 0.6419 179.2663 115.0431 -6.9254 -124.3345 -63.6893 174.3423 56.9332 -108.4989 11.7108 132.7758 70.1817 -169.6087 -48.5436 -60.6632 -179.104 62.068 61.6713 -56.7696 -175.5975 177.2412 58.8004 -60.0276 -178.9958 0.3558 0.2779 179.6296 130.6767 -49.5435 -110.4067 69.3731 6.5045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.0294"
                                 y3="2.3273"
                                 z3="-0.7135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.5307"
                                 y3="-1.2639"
                                 z3="-0.7429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.0675"
                                 y3="0.1619"
                                 z3="-0.4994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.7038"
                                 y3="-1.8595"
                                 z3="0.4087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4845"
                                 y3="-1.0151"
                                 z3="0.7799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.7113"
                                 y3="-1.0484"
                                 z3="0.2234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.7976"
                                 y3="0.6623"
                                 z3="-1.7497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8816"
                                 y3="-0.2094"
                                 z3="0.6835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.0099" y3="0.2121" z3="0.6769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0052"
                                 y3="1.0977"
                                 z3="-0.0931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0076"
                                 y3="-2.0086"
                                 z3="-0.8993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8152"
                                 y3="0.9747"
                                 z3="1.7587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.8050"
                                 y3="1.9689"
                                 z3="0.1669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.3698"
                                 y3="-1.9430"
                                 z3="-0.9457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.9181"
                                 y3="-1.2588"
                                 z3="-1.6538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.2222"
                                 y3="0.8379"
                                 z3="-0.3269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.3336"
                                 y3="-1.9744"
                                 z3="1.2995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.3967"
                                 y3="-2.8797"
                                 z3="0.1524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.3160"
                                 y3="-0.3157"
                                 z3="1.5971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.1707"
                                 y3="1.6824"
                                 z3="-1.6051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.6519"
                                 y3="0.0234"
                                 z3="-2.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.1223"
                                 y3="0.6758"
                                 z3="-2.6122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.7700"
                                 y3="0.0109"
                                 z3="1.7535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8098"
                                 y3="-0.7858"
                                 z3="0.5903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.8996"
                                 y3="-0.4118"
                                 z3="0.6364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8935"
                                 y3="1.6492"
                                 z3="0.2316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.0935"
                                 y3="0.9182"
                                 z3="-1.1699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.4647"
                                 y3="-1.4703"
                                 z3="-1.7369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.1356"
                                 y3="-2.5247"
                                 z3="-1.3047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.7166"
                                 y3="-2.7710"
                                 z3="-0.5594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.5313"
                                 y3="0.9659"
                                 z3="2.5730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.9453"
                                 y3="1.6152"
                                 z3="1.8519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.6582"
                                 y3="2.2861"
                                 z3="1.2138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,11,9,4,10,2,5,8,13,3,6,1/CRV:1.3,4.3,8.3,10.3,12.3,13.1/rA:33O1CCCC3C3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s6;s3;s8;s6;s9;s1s10;s2;s2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9761062 0.4885751 0.4142702</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  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="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="170">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="170">1.13252 0.85916 0.97938 0.84726 1.11972 1.05096 1.20802 0.31364 0.35399 0.30727 1.17431 0.81418 0.72758 0.62319 0.90280 0.87395 0.88345 0.14919 0.09933 0.15644 1.17427 0.81407 0.72809 0.57317 0.89544 0.88422 0.86659 0.09386 0.07843 0.02281 1.17423 0.81416 0.72310 0.65600 0.88852 0.90079 0.90290 0.14358 0.15017 0.15049 1.17440 0.81400 0.74895 0.51209 0.90593 0.83925 0.85793 0.04562 0.19538 0.22708 1.17441 0.81402 0.75187 0.36702 0.90747 0.82547 0.83882 -0.08178 0.03303 -0.04688 1.17423 0.81427 0.72686 0.69335 0.91160 0.92259 0.88464 0.20190 0.23347 0.16785 1.17423 0.81418 0.72381 0.67488 0.91219 0.86898 0.91203 0.19720 0.11024 0.17999 1.17449 0.81404 0.76422 0.43067 0.86760 0.82352 0.88976 0.11271 0.15494 0.02316 1.17424 0.81416 0.73479 0.60293 0.89601 0.87204 0.93431 0.12255 0.09580 0.19411 1.17417 0.81426 0.72506 0.72354 0.93484 0.90821 0.90395 0.27305 0.20031 0.19069 1.17442 0.81425 0.75464 0.57757 0.89047 0.83796 0.90403 0.26760 0.22409 0.17670 1.17466 0.81393 0.80492 0.44336 0.82038 0.73455 0.92348 0.09194 0.13758 0.10970 0.51893 0.28710 0.51859 0.27378 0.51979 0.21860 0.51734 0.25720 0.51815 0.27038 0.52280 0.24774 0.51408 0.25472 0.51523 0.28435 0.51489 0.26313 0.51628 0.25375 0.51638 0.25921 0.52200 0.24918 0.51278 0.26264 0.51301 0.25072 0.51402 0.25997 0.51726 0.23448 0.51346 0.25694 0.51887 0.26568 0.51841 0.25753 0.51853 0.31784</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2340 -1.5230 1.1138</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9242</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.1092 -84.8580 -81.5044</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1748 -1.3433 6.0074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3814 -5.3675 -2.0139 -4.1748 -1.3433 6.0074</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.1513 -4.8102 7.2326 -8.4930 1.9120 5.7115 -2.2594 5.7735 9.3321 -5.6098</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2414.5430 -1054.2929 -584.5951 -80.5934 19.9006 -27.2237 5.8380 23.7890 -8.5997 -579.1257 -509.5293 -278.6167 -0.9024 -10.4955 -5.6490</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="-1.774604"
                                 y3="2.14494"
                                 z3="-1.727062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.562342"
                                 y3="-1.172583"
                                 z3="-0.765018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.155143"
                                 y3="0.213173"
                                 z3="-0.374843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.752905"
                                 y3="-1.876328"
                                 z3="0.363875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.440632"
                                 y3="-1.067143"
                                 z3="0.840314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.695435"
                                 y3="-1.061546"
                                 z3="0.301386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.857881"
                                 y3="0.855317"
                                 z3="-1.600969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.773283"
                                 y3="-0.141198"
                                 z3="0.86989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.126901"
                                 y3="0.090517"
                                 z3="0.784744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.23898"
                                 y3="0.950504"
                                 z3="-0.144075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.111869"
                                 y3="-1.912465"
                                 z3="-0.885623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.027379"
                                 y3="0.730605"
                                 z3="1.977096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.08164"
                                 y3="1.846858"
                                 z3="-0.548426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.39124"
                                 y3="-1.840139"
                                 z3="-1.082945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.905462"
                                 y3="-1.033515"
                                 z3="-1.646688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.319384"
                                 y3="0.873969"
                                 z3="-0.069167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.426849"
                                 y3="-2.062319"
                                 z3="1.221706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.428221"
                                 y3="-2.86773"
                                 z3="-0.008034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.250047"
                                 y3="-0.39819"
                                 z3="1.693905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.26248"
                                 y3="1.852043"
                                 z3="-1.350745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.698375"
                                 y3="0.224381"
                                 z3="-1.949815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.146728"
                                 y3="0.971134"
                                 z3="-2.439737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.397521"
                                 y3="0.353042"
                                 z3="1.78703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.66557"
                                 y3="-0.72978"
                                 z3="1.165556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.987027"
                                 y3="-0.5782"
                                 z3="0.607283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.007019"
                                 y3="1.586054"
                                 z3="0.34608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.695523"
                                 y3="0.508865"
                                 z3="-1.046561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.259576"
                                 y3="-1.292201"
                                 z3="-1.791922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.360571"
                                 y3="-2.679999"
                                 z3="-1.133383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.074172"
                                 y3="-2.423668"
                                 z3="-0.686485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.778486"
                                 y3="0.605575"
                                 z3="2.765592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.192466"
                                 y3="1.409428"
                                 z3="2.194823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.489129"
                                 y3="2.250401"
                                 z3="0.316119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,11,9,4,10,2,5,8,13,3,6,1/CRV:1.3,4.3,8.3,10.3,12.3,13.1/rA:33O1CCCC3C3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s6;s3;s8;s6;s9;s1s10;s2;s2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.802780 0.000000 4.582918 1.556910 0.000000 5.189500 1.557191 2.622592 0.000000 4.323006 2.569069 3.139086 1.518652 0.000000 3.795051 3.429673 4.112073 2.581112 1.365652 0.000000 4.810296 2.547472 1.552281 3.969058 4.531656 5.293959 0.000000 3.601103 4.747033 5.095520 3.962414 2.509883 1.527087 6.229622 0.000000 5.878314 2.538706 1.517893 3.111506 3.751074 4.981546 2.519706 5.905346 0.000000 2.465140 5.286376 5.449172 4.917737 3.587573 2.574745 6.269235 1.561029 6.490510 0.000000 4.157439 3.749907 4.794437 3.125617 2.546854 1.518707 5.733302 2.580055 5.852074 3.164943 0.000000 6.227372 3.645223 2.561278 3.817305 4.068325 5.322103 3.584248 5.969390 1.356952 6.619288 6.449252 0.000000 1.253916 4.737357 4.544161 4.767500 3.621176 3.054529 5.146831 2.538180 5.656057 1.518678 3.774537 5.807440 0.000000 5.800862 1.110756 2.184775 2.186033 3.509408 4.384460 2.784167 5.776873 2.785120 6.353624 4.508010 4.046881 5.821196 0.000000 4.158339 1.108230 2.175667 2.185399 2.828123 3.249683 2.716932 4.545608 3.479957 4.834312 3.233583 4.554828 4.292494 1.782130 0.000000 3.733195 2.175228 1.108415 2.841225 2.773577 3.601758 2.171114 4.319990 2.147109 4.559622 4.494921 2.669268 3.569758 3.089176 2.509661 0.000000 6.053557 2.181069 2.873542 1.106647 2.150190 3.405465 4.304410 4.632018 2.777736 5.719477 4.121385 3.306469 5.542971 2.508153 3.091596 3.209313 0.000000 5.738846 2.175495 3.550884 1.107526 2.171799 2.804988 4.722475 4.295853 4.081984 5.295827 2.852149 4.862549 5.368312 2.462686 2.505452 3.846846 1.777134 0.000000 4.527118 3.151308 3.230855 2.227057 1.101108 2.113835 4.699648 2.666789 3.531173 3.759105 3.523262 3.477915 3.663745 4.094693 3.591434 2.681404 2.409206 3.074943 0.000000 5.059607 3.518794 2.205555 4.810264 5.199560 5.983264 1.104435 6.733102 2.771582 6.673665 6.578107 3.519576 5.404014 3.803023 3.737588 2.524815 5.030832 5.666759 5.164425 0.000000 5.804452 2.813874 2.205046 4.294407 5.155990 5.984538 1.107341 7.068715 2.796840 7.205195 6.281524 4.015859 6.164812 2.592741 3.078076 3.101354 4.521877 4.901589 5.408727 1.788344 0.000000 4.154825 2.782394 2.199628 4.232142 4.648413 5.138848 1.105750 6.033028 3.483318 5.854600 5.372715 4.510190 4.714133 3.131123 2.487627 2.512676 4.808974 4.858326 4.970571 1.790756 1.790327 0.000000 3.993466 4.951868 5.041826 4.113471 2.596654 2.168207 6.272963 1.107527 5.620741 2.189563 3.515280 5.441343 2.790274 5.998252 4.962122 4.187149 4.558439 4.645476 2.276986 6.642910 7.151259 6.236810 0.000000 4.495220 5.590551 6.094481 4.634672 3.258807 2.176762 7.260965 1.109065 6.852413 2.172664 2.831972 6.898325 3.476440 6.555425 5.375435 5.380179 5.264176 4.765215 3.472017 7.809959 8.052555 7.047983 1.779518 0.000000 6.786829 2.848789 2.224105 3.493413 4.460665 5.711179 2.864668 6.779507 1.103853 7.424059 6.419156 2.123742 6.636663 2.644976 3.844964 3.111704 3.022356 4.276174 4.377893 3.203892 2.695590 3.882199 6.559075 7.674431 0.000000 3.097410 6.313668 6.354272 5.886024 4.472454 3.514997 7.172993 2.186294 7.302182 1.110883 4.165132 7.271503 2.138982 7.397204 5.913183 5.389811 6.603353 6.295470 4.457432 7.469644 8.154654 6.782884 2.487397 2.480164 8.285952 0.000000 2.613379 5.527358 5.896519 5.240895 4.079022 2.878107 6.585932 2.223936 7.076310 1.103611 2.897706 7.374895 2.154758 6.524402 4.889596 5.122294 6.163985 5.430027 4.494909 7.092987 7.454296 6.023831 3.120630 2.535468 7.933378 1.787964 0.000000 3.471792 3.959280 4.874834 3.750160 3.207472 2.180228 5.553077 2.945156 6.129049 2.950315 1.108117 6.800671 3.381070 4.736346 3.178911 4.524282 4.823356 3.590098 4.121705 6.369773 6.149970 4.995785 3.941415 3.322621 6.729490 3.988604 2.421021 0.000000 4.878925 3.309293 4.615850 2.711908 2.709810 2.188626 5.523806 3.529074 5.611807 4.205675 1.102244 6.368783 4.621098 3.844996 2.847683 4.576615 3.701038 2.121657 3.799141 6.477597 5.890239 5.228622 4.336290 3.794930 6.003689 5.233708 3.953276 1.779850 0.000000 4.862494 4.802983 5.864792 4.006164 3.332688 2.175357 6.839391 2.778939 6.851200 3.421463 1.107705 7.367022 4.386521 5.510754 4.323424 5.528004 4.902137 3.595030 4.212421 7.673076 7.380756 6.469650 3.779715 2.578577 7.412160 4.244321 3.019185 1.779262 1.789371 0.000000 7.306873 4.531926 3.556903 4.591539 4.930075 6.230202 4.469535 6.861270 2.147931 7.604602 7.373478 1.096139 6.845771 4.766258 5.514445 3.762324 3.877040 5.566070 4.287789 4.331764 4.731468 5.467332 6.258148 7.730282 2.470447 8.211545 8.390630 7.799403 7.239262 8.249368 0.000000 5.626704 3.978002 2.834714 4.027518 3.860220 4.980621 3.893309 5.368291 2.144998 5.931413 6.249113 1.097854 5.097524 4.619844 4.730915 2.484882 3.685940 5.124375 3.079654 3.729864 4.566193 4.655463 4.727602 6.320775 3.113100 6.471681 6.781298 6.558476 6.358021 7.122642 1.867462 0.000000 2.065722 4.711386 4.231838 4.696689 3.518555 3.318398 4.951564 2.770461 5.117855 2.227888 4.377379 5.046530 1.123101 5.809231 4.513400 3.151310 5.284181 5.475087 3.232438 5.051230 6.012439 4.738220 2.566851 3.786808 6.170417 2.604232 3.123783 4.193740 5.140664 5.036317 6.037644 4.217927 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9582775 0.4334235 0.3826479</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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 7021 NPrTT= 34786 LenC2= 6622 LenP2D= 22049.</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= 170 RedAO= T EigKep= 1.76D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33.</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">-543.327647708012</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.454647281743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126999573732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.592829351897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138182070154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.853116190792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.739713161105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.598915663054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.745799472261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.682878574452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083962911398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683253682222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375107770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683315112936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061430714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683318638719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003525783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683363682413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045043694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683363931986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683363944704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683364118871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683364125522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683364127122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683364127196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.683364127202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-543.683364127</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.414738699058e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.879619234484e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.866708590348e+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=108247756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107356 IEndB=      107356 NGot=   939524096 MDV=   833776361</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776361 LenY=   833747020</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=  14535 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">-8.78935870e-01 -5.99175425e-01 4.38200675e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029576469 0.014400434 -0.027117288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001297261 -0.002545002 0.000083722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004995070 -0.003825912 -0.002015177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000236872 0.000832537 0.003817897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003427956 0.004414356 0.011554830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001585906 -0.015156544 -0.008827718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000938512 0.003496698 -0.004826325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004612094 -0.006994103 0.010602038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008356448 -0.004090030 -0.008760245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724516 0.006687377 -0.004061436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004424990 0.002398534 -0.003937605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001830485 0.005038705 0.012642320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021402401 -0.007828031 0.009601966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007561217 -0.003429807 -0.001936461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004180531 0.001485727 -0.005815966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005343984 0.003225146 0.003569329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005576939 0.001729146 0.004562730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003023101 -0.006035207 -0.004201263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001674864 0.006019883 0.006992469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002221614 0.005235979 0.000825928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005802724 -0.004405474 -0.001519120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004105061 -0.000229688 -0.005825053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000395129 0.002580828 0.006563938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005953050 -0.002771679 -0.001696615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007472201 -0.006900705 -0.003509432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009022455 0.003548822 0.003520718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346796 -0.000595960 -0.005736299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006062005 0.002007857 -0.006831489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006333542 -0.001851348 0.000271053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007020397 -0.005736405 0.000273456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004159280 0.002610921 0.007612640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006261769 0.005599825 0.001648289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481333 0.001083118 0.012474170</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029576469</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007140245</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692935275293</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692966433996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031158703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692966381361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692966581701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692966613770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692966617977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692966617996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692966618062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692966618052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-543.692966618</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.407207084260e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.841724235742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.680682845580e+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=108247756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107356 IEndB=      107356 NGot=   939524096 MDV=   833776361</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776361 LenY=   833747020</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=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="170">-18.767577 -9.989807 -9.912630 -9.911524 -9.908187 -9.899676 -9.899135 -9.892426 -9.890727 -9.890195 -9.889638 -9.887790 -9.876935 -0.958031 -0.752282 -0.735542 -0.700508 -0.670252 -0.649076 -0.616686 -0.594231 -0.556385 -0.530401 -0.514630 -0.489037 -0.460309 -0.433088 -0.411905 -0.409794 -0.398324 -0.396106 -0.386962 -0.373577 -0.365831 -0.361340 -0.354221 -0.341756 -0.338735 -0.328305 -0.326553 -0.317945 -0.312253 -0.298925 -0.293035 -0.288309 -0.273548 -0.268777 -0.220870 -0.208343 -0.200130 -0.076097 -0.019822 -0.015442 0.077891 0.084382 0.087482 0.102243 0.104947 0.114095 0.120083 0.125028 0.127911 0.135130 0.137533 0.139520 0.140974 0.152662 0.155040 0.162777 0.167443 0.175102 0.182126 0.188305 0.202464 0.203510 0.206836 0.208637 0.213408 0.226438 0.233450 0.236089 0.245155 0.253010 0.269033 0.276049 0.277504 0.287085 0.294635 0.302191 0.318972 0.325674 0.334673 0.338024 0.339339 0.347640 0.360668 0.377869 0.382941 0.386779 0.394373 0.410114 0.416762 0.426144 0.439292 0.445677 0.457390 0.461038 0.477082 0.494852 0.501995 0.510958 0.516054 0.518911 0.558923 0.563772 0.578096 0.593361 0.600443 0.618026 0.678929 0.686127 0.698316 0.730165 0.767042 0.794877 0.824561 0.849197 0.875476 0.885084 0.924882 0.937839 0.958130 0.990684 1.023926 1.036883 1.039480 1.060858 1.066764 1.081909 1.090283 1.106557 1.109470 1.121094 1.146293 1.165125 1.176766 1.192724 1.221048 1.229815 1.250554 1.261010 1.301699 1.354011 1.370832 1.404689 1.442037 1.644451 22.374352 22.421720 22.455764 22.556810 22.593205 22.622953 22.630401 22.656312 22.669234 22.688302 22.703600 22.754199 41.507595</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="170">29.117449 15.957109 15.956145 15.957655 15.957174 15.956688 15.958431 15.956019 15.957569 15.958133 15.956009 15.956956 15.957015 2.686660 1.396521 1.377041 1.476168 1.503831 1.442589 1.398651 1.505159 1.455680 1.389292 1.375976 1.151189 1.233287 1.006002 1.107023 1.030441 1.101905 1.504479 1.297434 1.121381 1.324148 1.125308 1.137512 1.273002 1.354443 1.100995 1.345283 1.494173 1.194645 1.203811 1.272954 1.292594 1.235774 1.253843 1.143878 1.785601 1.659330 2.019320 1.329265 1.418552 1.014318 1.091791 0.942307 1.085377 1.079153 1.102717 1.117203 1.001146 1.137380 1.023591 1.215097 1.173772 1.103082 1.179602 1.060322 1.120850 1.150944 1.242333 1.308867 1.173562 1.147884 1.134735 1.218015 1.278487 1.292691 1.275964 1.352095 1.216534 1.193407 1.244957 1.243932 1.286632 1.233711 1.153491 1.369667 1.419904 1.587966 1.700018 1.409402 1.827490 1.675119 1.658075 1.685841 2.129818 1.551032 1.946769 1.947221 2.000393 2.003080 1.884746 1.620139 1.815194 1.658789 2.189628 2.190666 2.027291 2.447101 2.623893 1.938390 2.352855 2.176746 1.823760 2.061990 2.494762 2.481050 2.073896 2.268379 2.112901 2.303679 2.548071 2.195507 2.571761 2.731768 2.893268 2.846064 3.002450 2.938864 3.061937 3.047548 3.100701 3.013387 2.732929 2.814956 2.926723 2.606347 2.861687 2.630833 2.642407 2.657155 2.641785 2.651942 2.608163 2.719574 2.715096 2.804029 2.586871 2.634545 2.613147 2.759512 2.766255 2.781798 2.837566 2.814351 5.014109 57.412178 57.398547 57.401249 57.410508 57.398739 57.395154 57.389137 57.393372 57.391409 57.381756 57.391629 57.398110 105.846139</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.407207084260D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2916.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T22:28:22.000+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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.171926 -0.404433 -0.130975 -0.503940 -0.320630 0.416547 -0.730762 -0.567730 -0.055112 -0.440944 -0.848090 -0.621739 -0.054508 0.193973 0.207629 0.261615 0.225463 0.211462 0.229464 0.231196 0.200416 0.221982 0.229970 0.224401 0.228823 0.224583 0.236270 0.226011 0.248258 0.229592 0.215449 0.224055 0.163630</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="45">-9.89968 -9.89913 -9.89243 -9.89073 -9.89020 -9.88964 -9.88779 -9.87694 -0.95803 -0.75228 -0.73554 -0.70051 -0.67025 -0.64908 -0.61669 -0.59423 -0.55638 -0.53040 -0.51463 -0.48904 -0.46031 -0.43309 -0.41191 -0.40979 -0.39832 -0.39611 -0.38696 -0.37358 -0.36583 -0.36134 -0.35422 -0.34176 -0.33873 -0.32831 -0.32655 -0.31795 -0.31225 -0.29892 -0.29304 -0.28831 -0.27355 -0.26878 -0.22087 -0.20834 -0.20013</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.07610 -0.01982 -0.01544 0.07789 0.08438 0.08748 0.10224 0.10495 0.11410 0.12008 0.12503 0.12791 0.13513 0.13753 0.13952 0.14097 0.15266 0.15504 0.16278 0.16744 0.17510 0.18213 0.18830 0.20246 0.20351 0.20684 0.20864 0.21341 0.22644 0.23345 0.23609 0.24516 0.25301 0.26903 0.27605 0.27750 0.28708 0.29464 0.30219 0.31897 0.32567 0.33467 0.33802 0.33934 0.34764 0.36067 0.37787 0.38294 0.38678 0.39437 0.41011 0.41676 0.42614 0.43929 0.44568 0.45739 0.46104 0.47708 0.49485 0.50200 0.51096 0.51605 0.51891 0.55892 0.56377 0.57810 0.59336 0.60044 0.61803 0.67893 0.68613 0.69832 0.73017 0.76704 0.79488 0.82456 0.84920 0.87548 0.88508 0.92488 0.93784 0.95813 0.99068 1.02393 1.03688 1.03948 1.06086 1.06676 1.08191 1.09028 1.10656 1.10947 1.12109 1.14629 1.16513 1.17677 1.19272 1.22105 1.22981 1.25055 1.26101 1.30170 1.35401 1.37083 1.40469 1.44204 1.64445 22.37435 22.42172 22.45576 22.55681 22.59320 22.62295 22.63040 22.65631 22.66923 22.68830 22.70360 22.75420 41.50759</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="170">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="170">-18.76758 -9.98981 -9.91263 -9.91152 -9.90819 -9.89968 -9.89913 -9.89243 -9.89073 -9.89020 -9.88964 -9.88779 -9.87694 -0.95803 -0.75228 -0.73554 -0.70051 -0.67025 -0.64908 -0.61669 -0.59423 -0.55638 -0.53040 -0.51463 -0.48904 -0.46031 -0.43309 -0.41191 -0.40979 -0.39832 -0.39611 -0.38696 -0.37358 -0.36583 -0.36134 -0.35422 -0.34176 -0.33873 -0.32831 -0.32655 -0.31795 -0.31225 -0.29892 -0.29304 -0.28831 -0.27355 -0.26878 -0.22087 -0.20834 -0.20013 -0.07610 -0.01982 -0.01544 0.07789 0.08438 0.08748 0.10224 0.10495 0.11410 0.12008 0.12503 0.12791 0.13513 0.13753 0.13952 0.14097 0.15266 0.15504 0.16278 0.16744 0.17510 0.18213 0.18830 0.20246 0.20351 0.20684 0.20864 0.21341 0.22644 0.23345 0.23609 0.24516 0.25301 0.26903 0.27605 0.27750 0.28708 0.29464 0.30219 0.31897 0.32567 0.33467 0.33802 0.33934 0.34764 0.36067 0.37787 0.38294 0.38678 0.39437 0.41011 0.41676 0.42614 0.43929 0.44568 0.45739 0.46104 0.47708 0.49485 0.50200 0.51096 0.51605 0.51891 0.55892 0.56377 0.57810 0.59336 0.60044 0.61803 0.67893 0.68613 0.69832 0.73017 0.76704 0.79488 0.82456 0.84920 0.87548 0.88508 0.92488 0.93784 0.95813 0.99068 1.02393 1.03688 1.03948 1.06086 1.06676 1.08191 1.09028 1.10656 1.10947 1.12109 1.14629 1.16513 1.17677 1.19272 1.22105 1.22981 1.25055 1.26101 1.30170 1.35401 1.37083 1.40469 1.44204 1.64445 22.37435 22.42172 22.45576 22.55681 22.59320 22.62295 22.63040 22.65631 22.66923 22.68830 22.70360 22.75420 41.50759</array>
                        <matrix cols="170"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  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="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">1.13258 0.85912 0.98239 0.85487 1.18119 1.07031 1.10436 0.39821 0.37328 0.23422 1.17435 0.81419 0.72639 0.63757 0.89691 0.86493 0.87585 0.15501 0.09626 0.15952 1.17433 0.81410 0.72713 0.58139 0.88259 0.87501 0.86370 0.09087 0.07890 0.04118 1.17427 0.81419 0.72208 0.66406 0.88290 0.89194 0.89557 0.14480 0.14861 0.13473 1.17445 0.81404 0.74928 0.52754 0.89608 0.82567 0.85716 0.04991 0.23073 0.21400 1.17446 0.81406 0.75307 0.38548 0.90068 0.81346 0.83435 -0.07010 0.01274 -0.06275 1.17427 0.81430 0.72534 0.70464 0.90772 0.91206 0.87866 0.20431 0.22235 0.17150 1.17430 0.81420 0.72320 0.68246 0.90899 0.87020 0.88189 0.20904 0.15214 0.14716 1.17453 0.81407 0.76345 0.44399 0.85477 0.80886 0.89578 0.10986 0.16296 0.00407 1.17429 0.81420 0.73008 0.63192 0.88263 0.87438 0.91933 0.11841 0.13306 0.16392 1.17419 0.81430 0.72145 0.74143 0.92480 0.90837 0.89737 0.25018 0.21005 0.19331 1.17445 0.81429 0.75314 0.59264 0.87993 0.82438 0.90652 0.26531 0.24055 0.16149 1.17473 0.81400 0.80417 0.45491 0.82538 0.73631 0.88414 0.13627 0.14531 0.05719 0.51365 0.29529 0.51378 0.27210 0.51669 0.25790 0.51279 0.26708 0.51352 0.28665 0.51697 0.25637 0.51058 0.26333 0.51028 0.28934 0.51000 0.26493 0.51362 0.26734 0.51111 0.26967 0.51498 0.26785 0.50516 0.27137 0.51003 0.25018 0.50734 0.25165 0.51187 0.25424 0.50894 0.27157 0.51319 0.27174 0.51301 0.27448 0.51006 0.33733</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.190525 -0.401000 -0.129201 -0.473155 -0.338862 0.444554 -0.715153 -0.563590 -0.032341 -0.442190 -0.835451 -0.612692 -0.032421 0.191057 0.214115 0.225411 0.220134 0.199837 0.226665 0.226094 0.200385 0.225064 0.219042 0.219215 0.217177 0.223473 0.239785 0.241003 0.233884 0.219498 0.215073 0.212509 0.152608</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">-4.51853141e-01 -5.46758085e-01 7.55765514e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1485 -1.3897 1.9210</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6345</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.7217 -84.6047 -86.2377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5008 -4.1760 8.7373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.7996 -3.0833 -4.7164 -1.5008 -4.1760 8.7373</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.7142 5.0937 30.3460 1.1831 -3.9249 13.6262 11.5761 -2.9862 16.7202 -12.4369</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2664.9617 -970.1780 -719.1694 -45.7511 -89.9567 13.2431 93.5580 -85.9567 87.8570 -624.8113 -583.6082 -311.0775 36.5860 -54.2702 24.8795</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">-543.6929666</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.332E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.425E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.7988482,-2.2923567,-3.5064915,-1.115781,-3.1047627,6.4959661</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H20O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4518531 -0.5467581 0.7557655</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="-1.77460417"
                        y3="2.14493951"
                        z3="-1.72706183">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007276 0.000011146 -0.000029820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000432 -0.000006099 -0.000009587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009517 -0.000002480 -0.000015416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018218 0.000003182 -0.000034650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000024046 0.000000155 0.000040555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000022764 -0.000027342 -0.000018561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004200 0.000015777 0.000002727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007101 0.000048555 -0.000011639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007702 -0.000000099 0.000010422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025817 -0.000045238 0.000021226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007835 0.000000017 -0.000018456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008518 -0.000008366 -0.000002948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032358 0.000017383 0.000050672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001500 0.000000026 -0.000010629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002214 0.000006691 -0.000005542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003145 0.000000626 0.000007381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003796 0.000008550 -0.000012105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009820 -0.000010777 0.000004503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007290 -0.000013174 0.000008541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002678 0.000004020 0.000005989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002874 0.000005745 -0.000001953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005683 0.000003807 0.000000592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001970 -0.000008410 0.000004255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000021 -0.000010538 0.000001089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002260 -0.000005765 -0.000007626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003514 0.000009105 0.000008141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001806 0.000001061 0.000002524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014748 0.000016108 0.000001046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001365 0.000007245 -0.000003067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000530 -0.000001696 0.000008355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003211 -0.000005890 -0.000000983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002038 -0.000004098 -0.000000507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000011048 -0.000009227 0.000005471</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.5623424"
                        y3="-1.17258335"
                        z3="-0.76501839"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.1551433"
                        y3="0.21317285"
                        z3="-0.37484313"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7529048"
                        y3="-1.87632817"
                        z3="0.36387453"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.44063151"
                        y3="-1.06714349"
                        z3="0.84031409"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.69543461"
                        y3="-1.06154564"
                        z3="0.3013856"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.85788111"
                        y3="0.85531706"
                        z3="-1.60096923"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7732826"
                        y3="-0.14119776"
                        z3="0.86988978"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.12690084"
                        y3="0.09051692"
                        z3="0.7847441"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.23897973"
                        y3="0.95050443"
                        z3="-0.14407545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11186891"
                        y3="-1.91246516"
                        z3="-0.88562324"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.02737878"
                        y3="0.73060519"
                        z3="1.97709565"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.08164046"
                        y3="1.84685823"
                        z3="-0.54842632"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.39123991"
                        y3="-1.8401392"
                        z3="-1.08294506"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.90546158"
                        y3="-1.03351501"
                        z3="-1.64668816"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.31938416"
                        y3="0.87396939"
                        z3="-0.06916738"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.42684896"
                        y3="-2.06231908"
                        z3="1.22170574"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.428221"
                        y3="-2.86773042"
                        z3="-0.00803404"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.25004676"
                        y3="-0.39819045"
                        z3="1.69390504"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.26248027"
                        y3="1.85204311"
                        z3="-1.35074473"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.69837507"
                        y3="0.22438076"
                        z3="-1.94981483"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.14672835"
                        y3="0.97113419"
                        z3="-2.43973726"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.39752062"
                        y3="0.35304168"
                        z3="1.78703044"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.66557021"
                        y3="-0.72978023"
                        z3="1.1655556"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.98702715"
                        y3="-0.57820007"
                        z3="0.60728347"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.00701891"
                        y3="1.58605406"
                        z3="0.34608019"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.69552305"
                        y3="0.5088646"
                        z3="-1.04656074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.25957584"
                        y3="-1.29220099"
                        z3="-1.79192187"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.36057129"
                        y3="-2.67999894"
                        z3="-1.13338261"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.07417176"
                        y3="-2.4236676"
                        z3="-0.68648464"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.77848603"
                        y3="0.60557518"
                        z3="2.76559243"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.19246614"
                        y3="1.40942764"
                        z3="2.19482276"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.48912941"
                        y3="2.25040076"
                        z3="0.31611948"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,11,9,4,10,2,5,8,13,3,6,1/CRV:1.3,4.3,8.3,10.3,12.3,13.1/rA:33O1CCCC3C3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s6;s3;s8;s6;s9;s1s10;s2;s2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s13;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116736</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H20O)]</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="-1.7746"
                        y3="2.14494"
                        z3="-1.72706"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.56234"
                        y3="-1.17258"
                        z3="-0.76502"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.15514"
                        y3="0.21317"
                        z3="-0.37484"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.75291"
                        y3="-1.87633"
                        z3="0.36388"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.44063"
                        y3="-1.06714"
                        z3="0.84031"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.69544"
                        y3="-1.06155"
                        z3="0.30139"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.85788"
                        y3="0.85532"
                        z3="-1.60097"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.77328"
                        y3="-0.1412"
                        z3="0.86989"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.1269"
                        y3="0.09052"
                        z3="0.78474"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.23898"
                        y3="0.9505"
                        z3="-0.14408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11187"
                        y3="-1.91247"
                        z3="-0.88562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.02738"
                        y3="0.73061"
                        z3="1.9771"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.08164"
                        y3="1.84686"
                        z3="-0.54843"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.39124"
                        y3="-1.84014"
                        z3="-1.08295"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.90546"
                        y3="-1.03351"
                        z3="-1.64669"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.31938"
                        y3="0.87397"
                        z3="-0.06917"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.42685"
                        y3="-2.06232"
                        z3="1.22171"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.42822"
                        y3="-2.86773"
                        z3="-0.00803"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.25005"
                        y3="-0.39819"
                        z3="1.69391"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.26248"
                        y3="1.85204"
                        z3="-1.35075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.69838"
                        y3="0.22438"
                        z3="-1.94982"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.14673"
                        y3="0.97113"
                        z3="-2.43974"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.39752"
                        y3="0.35304"
                        z3="1.78703"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.66557"
                        y3="-0.72978"
                        z3="1.16556"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.98703"
                        y3="-0.5782"
                        z3="0.60728"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.00702"
                        y3="1.58605"
                        z3="0.34608"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.69552"
                        y3="0.50887"
                        z3="-1.04656"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.25958"
                        y3="-1.2922"
                        z3="-1.79192"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.36057"
                        y3="-2.6800"
                        z3="-1.13338"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.07417"
                        y3="-2.42367"
                        z3="-0.68649"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.77849"
                        y3="0.60558"
                        z3="2.76559"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.19247"
                        y3="1.40943"
                        z3="2.19482"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.48913"
                        y3="2.2504"
                        z3="0.31612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 20 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</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/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,11,9,4,10,2,5,8,13,3,6,1/CRV:1.3,4.3,8.3,10.3,12.3,13.1/rA:33O1CCCC3C3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s6;s3;s8;s6;s9;s1s10;s2;s2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s13;/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-14077.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=000116736-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000116736</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000174 0.000063 0.087043 0.029973</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">-6.559488e-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">789.2422666242</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-1.774604"
                                 y3="2.14494"
                                 z3="-1.727062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.562342"
                                 y3="-1.172583"
                                 z3="-0.765018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.155143"
                                 y3="0.213173"
                                 z3="-0.374843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.752905"
                                 y3="-1.876328"
                                 z3="0.363875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.440632"
                                 y3="-1.067143"
                                 z3="0.840314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.695435"
                                 y3="-1.061546"
                                 z3="0.301386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.857881"
                                 y3="0.855317"
                                 z3="-1.600969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.773283"
                                 y3="-0.141198"
                                 z3="0.86989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.126901"
                                 y3="0.090517"
                                 z3="0.784744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.23898"
                                 y3="0.950504"
                                 z3="-0.144075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.111869"
                                 y3="-1.912465"
                                 z3="-0.885623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.027379"
                                 y3="0.730605"
                                 z3="1.977096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.08164"
                                 y3="1.846858"
                                 z3="-0.548426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.39124"
                                 y3="-1.840139"
                                 z3="-1.082945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.905462"
                                 y3="-1.033515"
                                 z3="-1.646688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.319384"
                                 y3="0.873969"
                                 z3="-0.069167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.426849"
                                 y3="-2.062319"
                                 z3="1.221706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.428221"
                                 y3="-2.86773"
                                 z3="-0.008034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.250047"
                                 y3="-0.39819"
                                 z3="1.693905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.26248"
                                 y3="1.852043"
                                 z3="-1.350745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.698375"
                                 y3="0.224381"
                                 z3="-1.949815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.146728"
                                 y3="0.971134"
                                 z3="-2.439737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.397521"
                                 y3="0.353042"
                                 z3="1.78703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.66557"
                                 y3="-0.72978"
                                 z3="1.165556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.987027"
                                 y3="-0.5782"
                                 z3="0.607283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.007019"
                                 y3="1.586054"
                                 z3="0.34608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.695523"
                                 y3="0.508865"
                                 z3="-1.046561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.259576"
                                 y3="-1.292201"
                                 z3="-1.791922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.360571"
                                 y3="-2.679999"
                                 z3="-1.133383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.074172"
                                 y3="-2.423668"
                                 z3="-0.686485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.778486"
                                 y3="0.605575"
                                 z3="2.765592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.192466"
                                 y3="1.409428"
                                 z3="2.194823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.489129"
                                 y3="2.250401"
                                 z3="0.316119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,11,9,4,10,2,5,8,13,3,6,1/CRV:1.3,4.3,8.3,10.3,12.3,13.1/rA:33O1CCCC3C3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s6;s3;s8;s6;s9;s1s10;s2;s2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.802780 0.000000 4.582917 1.556910 0.000000 5.189501 1.557191 2.622592 0.000000 4.323006 2.569069 3.139086 1.518652 0.000000 3.795052 3.429673 4.112073 2.581113 1.365652 0.000000 4.810296 2.547472 1.552280 3.969058 4.531656 5.293959 0.000000 3.601103 4.747033 5.095520 3.962415 2.509882 1.527087 6.229622 0.000000 5.878314 2.538706 1.517893 3.111506 3.751074 4.981547 2.519706 5.905346 0.000000 2.465141 5.286375 5.449172 4.917737 3.587572 2.574745 6.269236 1.561029 6.490510 0.000000 4.157439 3.749906 4.794437 3.125617 2.546853 1.518707 5.733302 2.580054 5.852074 3.164943 0.000000 6.227373 3.645223 2.561279 3.817304 4.068325 5.322103 3.584248 5.969391 1.356953 6.619288 6.449252 0.000000 1.253917 4.737356 4.544160 4.767500 3.621175 3.054529 5.146831 2.538180 5.656057 1.518679 3.774536 5.807440 0.000000 5.800862 1.110757 2.184775 2.186033 3.509408 4.384460 2.784167 5.776873 2.785120 6.353624 4.508010 4.046881 5.821195 0.000000 4.158340 1.108230 2.175666 2.185399 2.828123 3.249684 2.716931 4.545609 3.479957 4.834312 3.233583 4.554828 4.292494 1.782129 0.000000 3.733195 2.175227 1.108414 2.841225 2.773577 3.601758 2.171115 4.319990 2.147109 4.559622 4.494921 2.669268 3.569757 3.089175 2.509661 0.000000 6.053558 2.181069 2.873542 1.106647 2.150191 3.405465 4.304410 4.632018 2.777736 5.719477 4.121385 3.306469 5.542971 2.508153 3.091596 3.209313 0.000000 5.738846 2.175495 3.550883 1.107526 2.171800 2.804988 4.722475 4.295853 4.081984 5.295827 2.852148 4.862549 5.368311 2.462686 2.505452 3.846845 1.777134 0.000000 4.527118 3.151308 3.230855 2.227057 1.101108 2.113835 4.699648 2.666789 3.531173 3.759104 3.523262 3.477916 3.663744 4.094693 3.591434 2.681404 2.409207 3.074943 0.000000 5.059607 3.518794 2.205555 4.810264 5.199560 5.983265 1.104434 6.733102 2.771582 6.673665 6.578107 3.519577 5.404013 3.803023 3.737588 2.524815 5.030832 5.666759 5.164425 0.000000 5.804452 2.813874 2.205046 4.294407 5.155990 5.984538 1.107341 7.068716 2.796840 7.205196 6.281525 4.015860 6.164811 2.592741 3.078076 3.101354 4.521877 4.901589 5.408727 1.788344 0.000000 4.154825 2.782393 2.199628 4.232142 4.648413 5.138848 1.105750 6.033028 3.483318 5.854600 5.372715 4.510190 4.714133 3.131122 2.487627 2.512676 4.808974 4.858325 4.970571 1.790756 1.790327 0.000000 3.993465 4.951868 5.041826 4.113471 2.596654 2.168207 6.272963 1.107527 5.620742 2.189562 3.515280 5.441343 2.790273 5.998252 4.962122 4.187149 4.558439 4.645476 2.276986 6.642910 7.151259 6.236810 0.000000 4.495220 5.590550 6.094480 4.634672 3.258807 2.176761 7.260965 1.109064 6.852413 2.172664 2.831972 6.898325 3.476440 6.555425 5.375435 5.380178 5.264176 4.765214 3.472017 7.809959 8.052555 7.047982 1.779517 0.000000 6.786829 2.848789 2.224105 3.493412 4.460665 5.711179 2.864667 6.779508 1.103853 7.424059 6.419156 2.123743 6.636662 2.644976 3.844963 3.111703 3.022356 4.276174 4.377893 3.203892 2.695590 3.882199 6.559075 7.674431 0.000000 3.097410 6.313668 6.354272 5.886024 4.472453 3.514997 7.172993 2.186294 7.302183 1.110882 4.165132 7.271503 2.138982 7.397204 5.913183 5.389811 6.603353 6.295470 4.457431 7.469644 8.154654 6.782883 2.487396 2.480164 8.285952 0.000000 2.613380 5.527357 5.896519 5.240896 4.079021 2.878108 6.585932 2.223936 7.076310 1.103611 2.897706 7.374895 2.154758 6.524402 4.889596 5.122294 6.163986 5.430027 4.494909 7.092987 7.454296 6.023830 3.120629 2.535468 7.933378 1.787964 0.000000 3.471792 3.959280 4.874834 3.750161 3.207472 2.180228 5.553077 2.945156 6.129050 2.950315 1.108117 6.800672 3.381070 4.736346 3.178911 4.524282 4.823356 3.590098 4.121705 6.369773 6.149970 4.995785 3.941415 3.322621 6.729490 3.988604 2.421022 0.000000 4.878926 3.309292 4.615850 2.711909 2.709810 2.188627 5.523806 3.529075 5.611807 4.205675 1.102244 6.368784 4.621098 3.844996 2.847683 4.576615 3.701038 2.121657 3.799141 6.477596 5.890239 5.228621 4.336290 3.794930 6.003689 5.233709 3.953276 1.779850 0.000000 4.862495 4.802983 5.864792 4.006165 3.332688 2.175358 6.839392 2.778940 6.851200 3.421463 1.107706 7.367023 4.386522 5.510754 4.323425 5.528004 4.902138 3.595030 4.212422 7.673077 7.380756 6.469650 3.779716 2.578578 7.412160 4.244321 3.019186 1.779263 1.789372 0.000000 7.306873 4.531925 3.556902 4.591539 4.930075 6.230202 4.469535 6.861271 2.147931 7.604602 7.373478 1.096139 6.845771 4.766257 5.514444 3.762323 3.877040 5.566069 4.287789 4.331763 4.731468 5.467332 6.258148 7.730282 2.470447 8.211545 8.390630 7.799403 7.239262 8.249368 0.000000 5.626705 3.978001 2.834714 4.027518 3.860221 4.980621 3.893309 5.368291 2.144998 5.931413 6.249114 1.097855 5.097523 4.619844 4.730915 2.484882 3.685940 5.124375 3.079654 3.729865 4.566193 4.655463 4.727603 6.320774 3.113101 6.471682 6.781298 6.558476 6.358022 7.122643 1.867463 0.000000 2.065722 4.711385 4.231837 4.696689 3.518554 3.318399 4.951564 2.770462 5.117855 2.227889 4.377378 5.046530 1.123100 5.809231 4.513400 3.151310 5.284181 5.475086 3.232438 5.051229 6.012438 4.738219 2.566851 3.786808 6.170417 2.604232 3.123783 4.193740 5.140664 5.036318 6.037643 4.217927 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H20O</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="-1.946739"
                                 y3="2.494106"
                                 z3="-0.625812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.576592"
                                 y3="-0.729764"
                                 z3="-1.135228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.152449"
                                 y3="0.467244"
                                 z3="-0.323113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.895162"
                                 y3="-1.833803"
                                 z3="-0.274068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.27937"
                                 y3="-1.320179"
                                 z3="0.540162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.576254"
                                 y3="-1.206928"
                                 z3="0.127522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.721246"
                                 y3="1.540843"
                                 z3="-1.289254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.631402"
                                 y3="-0.614153"
                                 z3="1.058797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.22645"
                                 y3="0.009621"
                                 z3="0.646992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.222832"
                                 y3="0.730828"
                                 z3="0.531495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.065651"
                                 y3="-1.614299"
                                 z3="-1.251249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.210104"
                                 y3="0.185037"
                                 z3="1.992459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.137904"
                                 y3="1.784039"
                                 z3="0.389849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.397145"
                                 y3="-1.189698"
                                 z3="-1.725934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.839993"
                                 y3="-0.333753"
                                 z3="-1.862393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.324222"
                                 y3="0.9247"
                                 z3="0.254259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.648294"
                                 y3="-2.264257"
                                 z3="0.413078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.573965"
                                 y3="-2.6514"
                                 z3="-0.948591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.037828"
                                 y3="-0.98087"
                                 z3="1.559459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.111072"
                                 y3="2.411042"
                                 z3="-0.73197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.549327"
                                 y3="1.126686"
                                 z3="-1.896674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.935222"
                                 y3="1.896659"
                                 z3="-1.980807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.193774"
                                 y3="-0.448523"
                                 z3="2.062622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.472881"
                                 y3="-1.324733"
                                 z3="1.189226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.090526"
                                 y3="-0.498475"
                                 z3="0.184711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.966478"
                                 y3="1.104564"
                                 z3="1.267274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.741431"
                                 y3="0.604082"
                                 z3="-0.434397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.314462"
                                 y3="-0.727292"
                                 z3="-1.867069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.312642"
                                 y3="-2.19717"
                                 z3="-1.80639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.988067"
                                 y3="-2.2233"
                                 z3="-1.178599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.031789"
                                 y3="-0.159271"
                                 z3="2.631056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.374326"
                                 y3="0.690125"
                                 z3="2.494102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.485961"
                                 y3="1.897126"
                                 z3="1.297338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,11,9,4,10,2,5,8,13,3,6,1/CRV:1.3,4.3,8.3,10.3,12.3,13.1/rA:33O1CCCC3C3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s6;s3;s8;s6;s9;s1s10;s2;s2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9582775 0.4334235 0.3826479</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= 7021 NPrTT= 34786 LenC2= 6622 LenP2D= 22049.</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= 170 RedAO= T EigKep= 1.76D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 168 168 169 169 169 MxSgAt= 33 MxSgA2= 33.</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">-543.359427607491</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.476899381105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117471773613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.585748607439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108849226335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.896024797389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.689723810050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.621476313254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.725451515865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.691454761007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069978447753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692504575072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001049814065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692665069959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160494887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692672667202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007597243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692952310041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279642839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692952273138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692952546316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692952655240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692952662054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692952662891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692952662998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.692952663012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-543.692952663</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.407207502054e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.841724298367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.680683288740e+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=108248384.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107984 IEndB=      107984 NGot=  4160749568 MDV=  4055001205</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4055001205 LenY=  4054971864</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=  14535 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 4160749064 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=108149967.</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= 14535 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 6.00D-15 1.00D-09 XBig12= 1.72D+02 7.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 6.00D-15 1.00D-09 XBig12= 4.84D+01 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 6.00D-15 1.00D-09 XBig12= 8.43D-02 3.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 6.00D-15 1.00D-09 XBig12= 1.53D-05 7.23D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.00D-15 1.00D-09 XBig12= 9.98D-10 3.06D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.00D-15 1.00D-09 XBig12= 3.48D-14 2.76D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 441 with 102 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 129.99 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">147.762 0.321 111.727 4.640 -1.478 130.489</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">231.770 -5.001 174.060 10.456 -7.946 243.075</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">PT1201.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T22:31:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.76757 -9.98980 -9.91262 -9.91151 -9.90818 -9.89968 -9.89912 -9.89244 -9.89074 -9.89021 -9.88964 -9.88780 -9.87693 -0.95802 -0.75228 -0.73554 -0.70051 -0.67026 -0.64908 -0.61669 -0.59423 -0.55639 -0.53040 -0.51463 -0.48903 -0.46030 -0.43308 -0.41190 -0.40980 -0.39832 -0.39610 -0.38696 -0.37358 -0.36583 -0.36134 -0.35422 -0.34176 -0.33873 -0.32831 -0.32655 -0.31794 -0.31225 -0.29893 -0.29304 -0.28831 -0.27355 -0.26878 -0.22088 -0.20834 -0.20013</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.07609 -0.01983 -0.01544 0.07790 0.08439 0.08749 0.10225 0.10495 0.11410 0.12008 0.12502 0.12791 0.13513 0.13754 0.13952 0.14098 0.15266 0.15504 0.16278 0.16744 0.17510 0.18213 0.18830 0.20246 0.20351 0.20684 0.20864 0.21340 0.22644 0.23345 0.23609 0.24516 0.25301 0.26904 0.27606 0.27749 0.28709 0.29464 0.30219 0.31898 0.32567 0.33468 0.33802 0.33934 0.34765 0.36068 0.37787 0.38294 0.38677 0.39439 0.41012 0.41676 0.42614 0.43930 0.44571 0.45738 0.46105 0.47708 0.49486 0.50198 0.51096 0.51606 0.51891 0.55892 0.56379 0.57812 0.59336 0.60045 0.61801 0.67894 0.68616 0.69833 0.73017 0.76707 0.79487 0.82456 0.84919 0.87547 0.88510 0.92488 0.93784 0.95813 0.99069 1.02391 1.03689 1.03948 1.06087 1.06676 1.08191 1.09029 1.10656 1.10947 1.12109 1.14629 1.16513 1.17677 1.19273 1.22105 1.22981 1.25055 1.26101 1.30170 1.35402 1.37083 1.40469 1.44205 1.64445 22.37435 22.42171 22.45576 22.55681 22.59321 22.62295 22.63040 22.65631 22.66923 22.68830 22.70359 22.75419 41.50760</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.190549 -0.401405 -0.128714 -0.473000 -0.338948 0.444688 -0.715206 -0.563561 -0.032422 -0.442136 -0.835527 -0.612695 -0.032406 0.191081 0.214191 0.225346 0.220140 0.199866 0.226668 0.226090 0.200357 0.225049 0.219006 0.219163 0.217148 0.223452 0.239742 0.240987 0.233894 0.219487 0.215086 0.212527 0.152602</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.190549 0.003867 0.096631 -0.052994 -0.112280 0.444688 -0.063709 -0.125393 0.184726 0.021059 -0.141158 -0.185083 0.120196</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">-3.63769757e-01 -8.04278683e-01 5.43388811e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.47762013e+02 3.21171778e-01 1.11726748e+02 4.63986121e+00 -1.47784564e+00 1.30489344e+02</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">-9.8990 -0.0007 -0.0005 -0.0004 7.7738 10.0582 14.2643 22.2677 35.2179</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">11.8835 22.0846 35.1880 48.1553 56.2459 79.6080 106.2838 130.4653 161.9767 202.9427 212.3045 220.4986 278.0646 305.7329 315.6561 325.9871 366.1162 388.2469 445.7763 476.5743 494.2226 538.4970 568.0631 683.6471 717.5090 760.9157 791.7993 833.1201 858.0785 874.3669 898.2901 937.3301 948.6436 972.0866 980.4851 988.0256 1003.6219 1007.6331 1009.2648 1042.9984 1049.5367 1078.7742 1109.4449 1122.6992 1129.0754 1176.4487 1190.1898 1197.8224 1221.7111 1240.3919 1281.6047 1290.9442 1301.3018 1306.0524 1323.5492 1324.4599 1334.0322 1365.0178 1378.4083 1385.3086 1396.9323 1427.8037 1439.2378 1457.1197 1459.0889 1464.6929 1472.0451 1475.3309 1476.1883 1484.6020 1648.3112 1653.1348 1681.0904 2848.6008 2957.8110 2964.5130 2965.3732 2970.2613 2977.9639 2985.5994 2986.5826 3022.4349 3029.6177 3034.4369 3041.7615 3054.2769 3066.1675 3074.3707 3079.6162 3081.5623 3084.7230 3090.8141 3188.6395</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">5.6451 3.9245 4.4649 3.0788 3.8553 2.6888 2.4766 2.0137 1.2987 1.2484 1.8982 2.3796 2.5436 2.2176 1.9779 2.0504 2.7215 2.0157 2.6138 2.6697 2.4994 2.2204 2.7873 1.7217 2.0431 1.6408 2.0025 1.6910 1.6961 1.8511 1.6033 1.3244 1.5825 1.3923 1.5763 1.5739 1.6796 1.5856 1.5251 2.0187 2.0348 2.1753 2.1824 2.5728 1.4875 1.4241 1.2683 1.6582 1.5700 1.4877 1.2626 1.2223 1.3632 1.3910 1.4307 1.3206 1.3973 1.3904 1.2036 1.2138 1.3014 1.1992 1.0852 1.0826 1.0900 1.0917 1.0478 1.0562 1.0621 1.0773 7.8338 4.7603 6.7939 1.0843 1.0609 1.0465 1.0532 1.0362 1.0642 1.0617 1.0809 1.1001 1.1009 1.0969 1.0997 1.0844 1.0977 1.0955 1.0916 1.0989 1.0689 1.0960 1.1141</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0005 0.0011 0.0033 0.0042 0.0072 0.0100 0.0165 0.0202 0.0201 0.0303 0.0504 0.0682 0.1159 0.1221 0.1161 0.1284 0.2149 0.1790 0.3060 0.3573 0.3597 0.3794 0.5299 0.4741 0.6197 0.5597 0.7397 0.6915 0.7358 0.8338 0.7623 0.6856 0.8391 0.7752 0.8928 0.9053 0.9968 0.9485 0.9153 1.2938 1.3206 1.4915 1.5827 1.9106 1.1173 1.1613 1.0585 1.4017 1.3806 1.3486 1.2219 1.2002 1.3601 1.3979 1.4767 1.3649 1.4652 1.5264 1.3473 1.3724 1.4962 1.4404 1.3245 1.3542 1.3673 1.3799 1.3377 1.3545 1.3637 1.3989 12.5402 7.6648 11.3122 5.1841 5.4685 5.4188 5.4565 5.3864 5.5604 5.5758 5.6802 5.9210 5.9533 5.9509 5.9950 5.9602 6.0802 6.1006 6.0999 6.1484 5.9928 6.1688 6.6742</array>
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                        <array dataType="xsd:double" id="a1.56" size="3">0.000009386 -0.000043628 -0.000030206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000023101 -0.000009185 -0.000024715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000031507 0.000062194 -0.000034415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000063993 0.000089408 -0.000035352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000059882 -0.000044451 0.000034193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000008778 -0.000004686 -0.000030564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000016763 -0.000003387 0.000028510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000004064 -0.000004013 -0.000006208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000026957 0.000000303 -0.000025174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000006467 -0.000060951 0.000014809</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.562342"
                        y3="-1.172583"
                        z3="-0.765018"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.155143"
                        y3="0.213173"
                        z3="-0.374843"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.752905"
                        y3="-1.876328"
                        z3="0.363875"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.440632"
                        y3="-1.067143"
                        z3="0.840314"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.695435"
                        y3="-1.061546"
                        z3="0.301386"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.857881"
                        y3="0.855317"
                        z3="-1.600969"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.773283"
                        y3="-0.141198"
                        z3="0.86989"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.126901"
                        y3="0.090517"
                        z3="0.784744"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.23898"
                        y3="0.950504"
                        z3="-0.144075"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.111869"
                        y3="-1.912465"
                        z3="-0.885623"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.027379"
                        y3="0.730605"
                        z3="1.977096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.08164"
                        y3="1.846858"
                        z3="-0.548426"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.39124"
                        y3="-1.840139"
                        z3="-1.082945"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.905462"
                        y3="-1.033515"
                        z3="-1.646688"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.319384"
                        y3="0.873969"
                        z3="-0.069167"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.426849"
                        y3="-2.062319"
                        z3="1.221706"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.428221"
                        y3="-2.86773"
                        z3="-0.008034"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.250047"
                        y3="-0.39819"
                        z3="1.693905"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.26248"
                        y3="1.852043"
                        z3="-1.350745"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.698375"
                        y3="0.224381"
                        z3="-1.949815"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.146728"
                        y3="0.971134"
                        z3="-2.439737"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.397521"
                        y3="0.353042"
                        z3="1.78703"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.66557"
                        y3="-0.72978"
                        z3="1.165556"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.987027"
                        y3="-0.5782"
                        z3="0.607283"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.007019"
                        y3="1.586054"
                        z3="0.34608"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.695523"
                        y3="0.508865"
                        z3="-1.046561"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.259576"
                        y3="-1.292201"
                        z3="-1.791922"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.360571"
                        y3="-2.679999"
                        z3="-1.133383"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.074172"
                        y3="-2.423668"
                        z3="-0.686485"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.778486"
                        y3="0.605575"
                        z3="2.765592"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.192466"
                        y3="1.409428"
                        z3="2.194823"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.489129"
                        y3="2.250401"
                        z3="0.316119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,11,9,4,10,2,5,8,13,3,6,1/CRV:1.3,4.3,8.3,10.3,12.3,13.1/rA:33O1CCCC3C3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s6;s3;s8;s6;s9;s1s10;s2;s2;s3;s4;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
