<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084988</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.8364"
                        y3="-0.7319"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.1796"
                        y3="0.0648"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6534"
                        y3="-0.1233"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.7846"
                        y3="-0.5938"
                        z3="1.2585"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.7838"
                        y3="-0.5947"
                        z3="-1.2587"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6271"
                        y3="1.5442"
                        z3="-0.0010"/>
                  <atom elementType="C" id="a7" x3="0.1408" y3="0.9958" z3="0.0007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1557"
                        y3="-1.4019"
                        z3="0.0003"/>
                  <atom elementType="C" id="a9" x3="1.5252" y3="0.8248" z3="0.0005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2287"
                        y3="-1.5730"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0692"
                        y3="-0.4597"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3839"
                        y3="2.0487"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.3490"
                        y3="-0.1728"
                        z3="2.1724"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.8687"
                        y3="-0.4360"
                        z3="1.3036"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.6202"
                        y3="-1.6765"
                        z3="1.2841"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.6199"
                        y3="-1.6775"
                        z3="-1.2832"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.8678"
                        y3="-0.4365"
                        z3="-1.3050"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3471"
                        y3="-0.1746"
                        z3="-2.1727"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7219"
                        y3="1.6184"
                        z3="-0.0016"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.2796"
                        y3="2.0794"
                        z3="0.8907"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.2787"
                        y3="2.0787"
                        z3="-0.8926"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.2466"
                        y3="2.0067"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.7896"
                        y3="-2.2819"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.6273"
                        y3="-2.5847"
                        z3="-0.0018"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0155"
                        y3="2.0784"
                        z3="0.8938"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0131"
                        y3="2.0790"
                        z3="-0.8961"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.7880"
                        y3="2.9683"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.8126"
                        y3="-2.0202"
                        z3="0.3720"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C 11 H 16 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.18269999999995</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/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,8,10,7,9,3,11,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19008.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=000084988.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">000084988</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">11 28 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 9 22 10 23 11 12 11 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.788 1.3413 1.5377 1.5441 1.544 1.5456 1.3723 1.3721 1.0964 1.0965 1.0954 1.0954 1.0965 1.0966 1.0973 1.0965 1.0964 1.3949 1.0826 1.3949 1.0845 1.3949 1.4951 1.3949 1.0874 1.095 1.0952 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 9 3 3 10 7 7 11 8 8 11 1 1 9 9 9 9 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 10 23 23 11 12 12 11 24 24 9 10 10 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">97.386 109.6474 109.6711 113.856 109.2046 107.1723 107.1652 118.3363 118.2948 123.3689 111.1018 111.0729 112.4475 107.6536 107.4821 106.8387 112.452 111.0801 111.0939 106.8341 107.4846 107.6517 110.7072 112.0251 112.0275 106.477 106.4775 108.8245 118.321 123.6696 118.0094 118.3142 122.9646 118.7212 119.9947 118.0124 121.9929 120.0059 118.5495 121.4445 121.7096 118.295 119.9954 110.6773 110.6709 112.0029 109.6175 106.8587 106.864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">28 28 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 7 7 12 12 7 7 7 11 11 11 8 8 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">9 10 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 12 11 12 11 24 11 24 1 10 1 10 25 26 27 25 26 27 1 9 1 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">163.722 -16.2836 -120.0444 60.0107 120.0514 -59.8935 -0.0005 -179.9454 57.7482 177.5535 -62.7713 177.9369 -62.2577 57.4175 -66.2942 53.5112 173.1863 62.7879 -177.5347 -57.7324 -57.3864 62.291 -177.9066 -173.1598 -53.4824 66.32 -179.9987 -61.3128 61.3131 -58.5692 60.1168 -177.2573 58.5468 177.2328 -60.1414 -179.9526 0.0381 -0.0107 179.98 179.9573 -0.0201 0.0153 -179.9621 0.0098 179.9696 -179.9814 -0.0216 -0.0191 -179.899 179.9592 0.0793 179.98 -0.0142 0.0219 -179.9723 119.2165 -119.0519 0.0835 -60.8246 60.907 -179.9576 -179.9755 0.019 -0.0991 179.8953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5886 NPrTT= 28740 LenC2= 5536 LenP2D= 18700.</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= 160 RedAO= T EigKep= 4.76D-04 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 7 out of a maximum of 152</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="78">0.00230 0.00242 0.00256 0.00305 0.00557 0.00649 0.01614 0.01680 0.01882 0.02137 0.02157 0.02203 0.02297 0.02365 0.02443 0.05004 0.05285 0.05387 0.05410 0.05512 0.05514 0.05586 0.05658 0.06481 0.07144 0.07218 0.15115 0.15497 0.15554 0.15739 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16081 0.16386 0.16538 0.16752 0.21082 0.22568 0.24638 0.24818 0.25188 0.26023 0.26751 0.27155 0.28179 0.28629 0.30978 0.32929 0.33093 0.33996 0.34057 0.34076 0.34077 0.34080 0.34102 0.34146 0.34189 0.34221 0.34252 0.34389 0.34972 0.35168 0.35390 0.36291 0.42605 0.44486 0.46003 0.47296 0.47846 0.50537</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.12728997D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00138945 0.00000139 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000130 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">3.48338 2.61507 2.92341 2.94617 2.94599 2.92971 2.67689 2.68466 2.08886 2.09090 2.08759 2.08761 2.09094 2.08885 2.08905 2.08967 2.08972 2.68007 2.06885 2.66144 2.07125 2.68366 2.86554 2.67162 2.07263 2.09240 2.09258 2.08409 1.67718 1.90844 1.90908 1.96268 1.90567 1.88849 1.88867 2.14610 2.09355 2.04353 1.93406 1.92385 1.94919 1.89044 1.88170 1.88262 1.94905 1.92373 1.93445 1.88243 1.88173 1.89046 1.91229 1.95061 1.95063 1.87827 1.87818 1.89103 2.14721 2.09064 2.04534 2.11779 2.09849 2.06691 2.06139 2.10919 2.11260 2.09925 2.08411 2.09982 2.05727 2.12873 2.09719 1.94324 1.94265 1.94173 1.86281 1.88504 1.88512 3.13906 -0.00313 -2.09421 1.04602 2.10292 -1.04004 0.00403 -3.13893 1.06148 -3.12922 -1.03674 -3.13354 -1.04106 1.05142 -1.08161 1.01087 3.10336 1.03962 3.13169 -1.05882 -1.04815 1.04393 3.13660 -3.09997 -1.00790 1.08478 -3.14080 -1.06051 1.06220 -1.03107 1.04922 -3.11125 1.03174 3.11203 -1.04844 3.14032 -0.00085 0.00005 -3.14111 -3.14049 0.00102 -0.00019 3.14133 0.00015 3.14106 3.14133 -0.00095 0.00012 3.14157 -3.14140 0.00006 3.14078 -0.00022 -0.00013 -3.14113 2.11844 -2.08861 0.01477 -1.02385 1.05228 -3.12752 -3.14089 0.00009 0.00085 -3.14136</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">0.00002 0.00008 0.00015 -0.00002 -0.00002 -0.00009 0.00005 0.00010 0.00001 0.00004 0.00001 0.00000 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00008 -0.00010 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00005 -0.00001 -0.00005 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00010 0.00013 0.00008 -0.00003 -0.00001 -0.00006 0.00002 0.00013 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00008 0.00003 -0.00002 0.00004 0.00004 0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00004 -0.00013 0.00005 0.00004 0.00002 0.00007 0.00008 -0.00015 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00006 -0.00001 0.00010 -0.00004 -0.00006 0.00008 -0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00002 -0.00013 0.00007 -0.00003 -0.00005 0.00020 -0.00006 -0.00185 -0.00206 -0.00090 -0.00103 -0.00097 -0.00111 -0.00094 -0.00108 0.00005 0.00007 0.00006 0.00011 0.00013 0.00012 0.00019 0.00022 0.00021 0.00031 0.00030 0.00030 0.00028 0.00027 0.00028 0.00018 0.00018 0.00018 -0.00059 -0.00057 -0.00063 -0.00067 -0.00065 -0.00071 -0.00057 -0.00055 -0.00061 -0.00018 -0.00019 -0.00005 -0.00006 0.00009 0.00009 -0.00004 -0.00004 0.00000 0.00006 0.00001 0.00007 0.00018 0.00023 0.00018 0.00023 -0.00007 0.00014 -0.00013 0.00008 0.00085 0.00075 0.00070 0.00091 0.00081 0.00077 -0.00001 -0.00023 -0.00006 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">-0.00015 0.00004 0.00025 -0.00002 -0.00006 -0.00015 0.00006 -0.00005 0.00004 0.00007 0.00004 0.00004 0.00007 0.00004 0.00007 0.00003 0.00003 0.00001 -0.00001 0.00008 -0.00004 0.00007 -0.00002 -0.00004 0.00006 0.00005 -0.00002 0.00013 -0.00010 0.00009 0.00010 0.00010 -0.00001 -0.00014 -0.00016 -0.00011 0.00011 0.00000 -0.00004 0.00006 -0.00010 0.00005 0.00000 0.00003 -0.00007 0.00004 -0.00003 0.00001 0.00000 0.00005 -0.00005 -0.00004 -0.00006 0.00007 0.00010 0.00001 -0.00007 0.00005 0.00002 0.00005 0.00009 -0.00014 0.00008 0.00000 -0.00008 -0.00001 -0.00003 0.00004 0.00005 0.00000 -0.00006 0.00002 -0.00002 -0.00002 0.00003 -0.00014 0.00012 0.00100 0.00116 -0.00028 -0.00018 -0.00038 -0.00029 -0.00032 -0.00023 -0.00034 -0.00027 -0.00025 -0.00017 -0.00009 -0.00007 -0.00044 -0.00036 -0.00035 0.00028 0.00027 0.00034 0.00011 0.00010 0.00017 0.00037 0.00037 0.00044 -0.00019 -0.00016 -0.00023 -0.00010 -0.00008 -0.00014 -0.00027 -0.00025 -0.00032 0.00013 0.00014 0.00003 0.00004 -0.00004 -0.00005 0.00005 0.00004 -0.00008 0.00005 -0.00009 0.00004 -0.00008 -0.00026 -0.00008 -0.00025 0.00020 0.00004 0.00007 -0.00009 -0.00365 -0.00361 -0.00348 -0.00352 -0.00349 -0.00335 -0.00012 0.00004 0.00005 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">-0.00005 0.00017 0.00033 -0.00005 -0.00007 -0.00021 0.00007 0.00008 0.00004 0.00009 0.00004 0.00003 0.00010 0.00003 0.00008 0.00003 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00005 0.00002 0.00000 0.00007 0.00006 0.00000 0.00012 -0.00014 0.00007 0.00014 -0.00003 0.00005 -0.00010 -0.00013 -0.00004 0.00019 -0.00015 -0.00003 0.00007 -0.00014 0.00006 0.00001 0.00004 -0.00007 0.00005 -0.00003 0.00001 0.00001 0.00005 -0.00006 -0.00006 -0.00010 0.00009 0.00015 -0.00001 0.00003 0.00000 -0.00003 0.00012 0.00005 -0.00017 0.00007 0.00000 -0.00007 0.00000 0.00001 0.00000 0.00005 0.00003 -0.00008 -0.00011 0.00005 -0.00005 -0.00002 0.00006 0.00006 -0.00085 -0.00090 -0.00118 -0.00121 -0.00136 -0.00139 -0.00127 -0.00130 -0.00030 -0.00020 -0.00019 -0.00006 0.00004 0.00005 -0.00025 -0.00015 -0.00014 0.00059 0.00058 0.00065 0.00039 0.00038 0.00045 0.00055 0.00055 0.00062 -0.00078 -0.00074 -0.00086 -0.00077 -0.00073 -0.00086 -0.00084 -0.00080 -0.00093 -0.00005 -0.00006 -0.00002 -0.00002 0.00005 0.00004 0.00001 0.00000 -0.00008 0.00011 -0.00007 0.00011 0.00009 -0.00003 0.00010 -0.00002 0.00013 0.00018 -0.00006 -0.00001 -0.00281 -0.00287 -0.00278 -0.00261 -0.00267 -0.00259 -0.00014 -0.00019 -0.00001 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">3.48333 2.61524 2.92374 2.94612 2.94592 2.92950 2.67697 2.68473 2.08890 2.09099 2.08763 2.08764 2.09104 2.08888 2.08914 2.08970 2.08975 2.68009 2.06888 2.66144 2.07125 2.68371 2.86556 2.67162 2.07269 2.09246 2.09258 2.08422 1.67704 1.90852 1.90922 1.96266 1.90572 1.88839 1.88853 2.14605 2.09374 2.04339 1.93403 1.92392 1.94905 1.89050 1.88170 1.88266 1.94898 1.92378 1.93442 1.88243 1.88173 1.89051 1.91223 1.95055 1.95053 1.87837 1.87833 1.89102 2.14724 2.09064 2.04530 2.11791 2.09854 2.06673 2.06147 2.10919 2.11253 2.09925 2.08412 2.09982 2.05732 2.12876 2.09711 1.94313 1.94271 1.94168 1.86279 1.88510 1.88518 3.13821 -0.00403 -2.09538 1.04480 2.10156 -1.04144 0.00276 -3.14024 1.06118 -3.12942 -1.03693 -3.13360 -1.04102 1.05147 -1.08186 1.01072 3.10322 1.04021 3.13227 -1.05817 -1.04776 1.04431 3.13705 -3.09941 -1.00735 1.08540 -3.14157 -1.06125 1.06134 -1.03184 1.04849 -3.11211 1.03090 3.11123 -1.04937 3.14026 -0.00091 0.00004 -3.14114 -3.14045 0.00106 -0.00018 3.14133 0.00007 3.14117 3.14125 -0.00083 0.00021 3.14154 -3.14130 0.00003 3.14091 -0.00004 -0.00019 -3.14114 2.11564 -2.09147 0.01199 -1.02646 1.04961 -3.13011 -3.14102 -0.00010 0.00084 -3.14142</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">0.000152 0.000027 0.008406 0.001389</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">-3.597017e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">11 28 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 9 22 10 23 11 12 11 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8433 1.3838 1.547 1.559 1.5589 1.5503 1.4165 1.4207 1.1054 1.1065 1.1047 1.1047 1.1065 1.1054 1.1055 1.1058 1.1058 1.4182 1.0948 1.4084 1.0961 1.4201 1.5164 1.4138 1.0968 1.1073 1.1073 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 9 3 3 10 7 7 11 8 8 11 1 1 9 9 9 9 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 10 23 23 11 12 12 11 24 24 9 10 10 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">96.0954 109.3458 109.3823 112.4535 109.1869 108.2026 108.2126 122.9623 119.9518 117.0859 110.8132 110.2287 111.6803 108.3144 107.8133 107.866 111.6724 110.2215 110.836 107.8552 107.8151 108.3153 109.566 111.7618 111.7629 107.6172 107.6118 108.348 123.0259 119.7849 117.1892 121.3405 120.2345 118.425 118.1092 120.8475 121.0433 120.2784 119.4107 120.3109 117.8727 121.9672 120.1601 111.3394 111.3059 111.2529 106.731 108.0046 108.0096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">28 28 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 7 7 12 12 7 7 7 11 11 11 8 8 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">9 10 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 12 11 12 11 24 11 24 1 10 1 10 25 26 27 25 26 27 1 9 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">179.8547 -0.1795 -119.9894 59.9323 120.4883 -59.59 0.2307 -179.8476 60.8184 -179.2912 -59.4006 -179.5389 -59.6484 60.2421 -61.9718 57.9187 177.8092 59.5659 179.4328 -60.6657 -60.0543 59.8126 179.7141 -177.6151 -57.7481 62.1534 -179.9546 -60.7629 60.8598 -59.0761 60.1156 -178.2617 59.1144 178.3061 -60.0712 179.9269 -0.0488 0.0031 -179.9726 -179.9371 0.0584 -0.0109 179.9847 0.0086 179.9695 179.9849 -0.0542 0.0068 179.9988 -179.9888 0.0032 179.9537 -0.0128 -0.0072 -179.9736 121.3777 -119.6684 0.8464 -58.6625 60.2914 -179.1938 -179.9596 0.0054 0.0485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="3.8364"
                                 y3="-0.7319"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.1796"
                                 y3="0.0648"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.6534"
                                 y3="-0.1233"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.7846"
                                 y3="-0.5938"
                                 z3="1.2585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.7838"
                                 y3="-0.5947"
                                 z3="-1.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.6271"
                                 y3="1.5442"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.1408" y3="0.9958" z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.1557"
                                 y3="-1.4019"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.5252" y3="0.8248" z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2287"
                                 y3="-1.5730"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0692"
                                 y3="-0.4597"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3839"
                                 y3="2.0487"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.3490"
                                 y3="-0.1728"
                                 z3="2.1724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.8687"
                                 y3="-0.4360"
                                 z3="1.3036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.6202"
                                 y3="-1.6765"
                                 z3="1.2841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.6199"
                                 y3="-1.6775"
                                 z3="-1.2832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.8678"
                                 y3="-0.4365"
                                 z3="-1.3050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.3471"
                                 y3="-0.1746"
                                 z3="-2.1727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.7219"
                                 y3="1.6184"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.2796"
                                 y3="2.0794"
                                 z3="0.8907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.2787"
                                 y3="2.0787"
                                 z3="-0.8926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.2466"
                                 y3="2.0067"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.7896"
                                 y3="-2.2819"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.6273"
                                 y3="-2.5847"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.0155"
                                 y3="2.0784"
                                 z3="0.8938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.0131"
                                 y3="2.0790"
                                 z3="-0.8961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.7880"
                                 y3="2.9683"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.8126"
                                 y3="-2.0202"
                                 z3="0.3720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.18269999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,8,10,7,9,3,11,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7418457 0.4491330 0.3887217</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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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">0.74099 1.22743 0.97661 1.00876 1.06919 0.89599 1.79422 1.79418 1.81000 0.21153 0.21086 0.20972 0.64793 0.65867 0.84214 0.46565 0.47023 0.97234 1.17435 0.81394 0.72607 0.50312 0.86068 0.86120 0.85648 0.05265 0.00665 0.00245 1.17433 0.81383 0.75701 0.35528 0.91407 0.93848 0.77182 -0.16368 -0.33949 0.19945 1.17425 0.81423 0.72697 0.69194 0.91319 0.91381 0.88624 0.21586 0.21547 0.16794 1.17425 0.81424 0.72694 0.69206 0.91317 0.91388 0.88624 0.21570 0.21527 0.16787 1.17424 0.81420 0.72504 0.71376 0.91741 0.87691 0.92122 0.25679 0.14900 0.22821 1.17429 0.81383 0.74940 0.55914 0.92603 0.95331 0.78149 0.12289 0.29250 0.25586 1.17428 0.81398 0.74968 0.52428 0.93112 0.94612 0.78303 0.13722 0.15746 0.23794 1.17432 0.81385 0.75599 0.34936 0.93209 0.90380 0.77647 -0.17807 -0.24929 0.18537 1.17433 0.81400 0.74964 0.50657 0.92973 0.92689 0.78099 0.00442 0.12645 0.24510 1.17431 0.81387 0.73614 0.69862 0.84122 0.95217 0.83056 -0.01960 0.10710 0.27119 1.17414 0.81427 0.72426 0.71718 0.92898 0.89436 0.93425 0.21650 0.19462 0.23456 0.51440 0.25994 0.51523 0.27314 0.51732 0.26658 0.51730 0.26671 0.51521 0.27336 0.51430 0.25979 0.51513 0.25795 0.51571 0.26463 0.51574 0.26434 0.52267 0.20699 0.52151 0.23014 0.52153 0.24829 0.51069 0.24509 0.51164 0.24930 0.51597 0.25555 0.51397 0.37384</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2954 -0.4469 0.3244</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4082</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.5059 -72.7814 -85.0276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7934 1.3966 -1.0308</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.0676 7.6569 -4.5893 -2.7934 1.3966 -1.0308</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-89.7966 -1.2917 -0.7132 -3.1325 -8.9152 5.3238 -23.9484 8.0383 1.4395 -4.1960</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3104.2108 -734.5066 -279.3671 -10.6148 19.9042 32.1794 -1.2185 -2.3893 1.0200 -579.8739 -574.8995 -183.3728 -16.2524 5.8275 22.1590</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="S"
                                 id="a1"
                                 x3="3.944475"
                                 y3="-0.658762"
                                 z3="0.059969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.26259"
                                 y3="0.06955"
                                 z3="-0.003231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.72475"
                                 y3="-0.09791"
                                 z3="0.011447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.866761"
                                 y3="-0.5960"
                                 z3="1.270597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.846639"
                                 y3="-0.625591"
                                 z3="-1.270507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.69597"
                                 y3="1.557935"
                                 z3="-0.023855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.170143"
                                 y3="1.00017"
                                 z3="0.011097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.152993"
                                 y3="-1.398332"
                                 z3="0.027795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.580135"
                                 y3="0.848228"
                                 z3="0.02606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.242918"
                                 y3="-1.584658"
                                 z3="0.042742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.111051"
                                 y3="-0.468834"
                                 z3="0.041893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.492729"
                                 y3="2.059247"
                                 z3="0.024259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.476048"
                                 y3="-0.116906"
                                 z3="2.186935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.968662"
                                 y3="-0.495732"
                                 z3="1.268597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.624502"
                                 y3="-1.672564"
                                 z3="1.322501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.606551"
                                 y3="-1.703697"
                                 z3="-1.291651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.948174"
                                 y3="-0.522887"
                                 z3="-1.289658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.439253"
                                 y3="-0.170271"
                                 z3="-2.191682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.799549"
                                 y3="1.622102"
                                 z3="-0.032922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.336416"
                                 y3="2.102042"
                                 z3="0.869156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.32299"
                                 y3="2.081136"
                                 z3="-0.92386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.222789"
                                 y3="2.021945"
                                 z3="-0.000743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.797712"
                                 y3="-2.28472"
                                 z3="0.029089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.650269"
                                 y3="-2.602917"
                                 z3="0.055176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.155533"
                                 y3="2.065609"
                                 z3="0.911195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.151328"
                                 y3="2.06542"
                                 z3="-0.86592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.912455"
                                 y3="2.997101"
                                 z3="0.025607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.948715"
                                 y3="-2.042506"
                                 z3="0.075116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.18269999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,8,10,7,9,3,11,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.249966 0.000000 4.703039 1.547000 0.000000 6.918272 1.559044 2.534119 0.000000 6.920296 1.558949 2.534613 2.541356 0.000000 7.001163 1.550334 2.574641 2.518772 2.518855 0.000000 4.123109 2.604697 1.416550 3.654707 3.658768 2.920090 0.000000 4.163801 2.570221 1.420659 3.090765 3.088437 3.899861 2.420229 0.000000 2.803974 3.920935 2.491563 4.838341 4.842474 4.334887 1.418234 2.837387 0.000000 2.855869 3.876480 2.466398 4.401651 4.401012 5.039362 2.798783 1.408371 2.456202 0.000000 1.843324 4.406883 2.860119 5.128790 5.130853 5.217237 2.434347 2.447460 1.420131 1.413761 0.000000 3.081625 5.154873 3.873715 6.109651 6.115033 5.213082 2.552690 4.353701 1.516377 3.852326 2.556792 0.000000 6.785330 2.208429 2.792875 1.105378 3.514257 2.782274 3.603395 3.420603 4.696114 4.536802 5.076075 5.839654 0.000000 8.006566 2.201766 3.501664 1.106456 2.779001 2.740023 4.576978 4.112615 5.842882 5.463428 6.202292 7.058744 1.792972 0.000000 6.765592 2.218897 2.794182 1.104705 2.805207 3.500558 4.083298 2.803537 5.070909 4.074610 5.051176 6.465130 1.785876 1.787346 0.000000 6.770133 2.218724 2.796031 2.803537 1.104718 3.500507 4.088775 2.802522 5.077108 4.075927 5.055590 6.472560 3.825637 3.141559 2.614399 0.000000 8.008362 2.201606 3.501991 2.780235 1.106479 2.738630 4.579542 4.111628 5.845791 5.463523 6.204043 7.062509 3.797193 2.558481 3.145988 1.787252 0.000000 6.786791 2.208629 2.792585 3.514454 1.105371 2.784255 3.609863 3.414849 4.702255 4.533379 5.077722 5.848555 4.379097 3.797176 3.826315 1.785900 1.792994 0.000000 8.073467 2.184844 3.523463 2.736646 2.737111 1.105480 4.018356 4.735407 5.435380 5.976245 6.269992 6.307704 3.115054 2.491540 3.751364 3.750811 2.490473 3.118213 0.000000 6.908430 2.213038 2.858832 2.778822 3.504065 1.105803 2.869359 4.210444 4.197884 5.204455 5.203242 4.902686 2.584524 3.093898 3.812632 4.384713 3.761449 3.813491 1.784613 0.000000 6.910577 2.213072 2.859617 3.504053 2.778623 1.105831 2.873734 4.209659 4.202000 5.204620 5.205357 4.908214 3.812068 3.762360 4.384896 3.813219 3.091273 2.586450 1.784575 1.793189 0.000000 4.955398 2.823587 2.178508 3.931988 3.937809 2.516438 1.094788 3.421108 2.151480 3.893299 3.413592 2.715890 3.799710 4.688442 4.600934 4.607513 4.692117 3.810346 3.599183 2.287041 2.294884 0.000000 5.013285 2.772994 2.188099 2.945179 2.939347 4.286279 3.424554 1.096060 3.933132 2.157416 3.429068 5.449503 3.488915 3.846009 2.320520 2.313837 3.842989 3.478128 4.927284 4.724088 4.721789 4.344973 0.000000 3.007181 4.738771 3.452201 5.090042 5.088166 6.017369 3.895505 2.168763 3.451980 1.096787 2.183302 4.737771 5.267936 6.122501 4.554705 4.554455 6.121901 5.262160 6.896308 6.220359 6.219780 4.990073 2.468713 0.000000 2.961286 5.846066 4.532876 6.594040 6.930256 5.947448 3.295132 4.870896 2.178844 4.211503 2.875767 1.107251 6.172973 7.579074 6.895790 7.229233 7.874435 6.777067 7.032867 5.492231 5.777706 3.499514 5.944041 4.979330 0.000000 2.984547 5.834230 4.524793 6.918472 6.586414 5.929377 3.285024 4.869789 2.178494 4.217911 2.885957 1.107343 6.763862 7.861929 7.219551 6.894974 7.568476 6.165270 7.014635 5.755620 5.474648 3.483545 5.943037 4.989486 1.777119 0.000000 4.182776 5.099253 4.066219 6.107477 6.119868 4.828169 2.650206 4.856532 2.174418 4.630452 3.471658 1.102855 5.798908 6.952153 6.638650 6.652374 6.961839 5.821166 5.875460 4.423302 4.436155 2.347528 5.936552 5.606230 1.788067 1.788199 0.000000 1.383834 6.561038 5.062290 7.069106 7.070727 7.558095 4.851761 4.152253 3.737502 2.744451 2.419619 4.352799 7.031735 8.154861 6.700746 6.704801 8.156758 7.032053 8.571850 7.570379 7.572098 5.824686 4.752826 2.365863 4.266706 4.289107 5.435664 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7298202 0.4253936 0.3706629</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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5886 NPrTT= 28740 LenC2= 5508 LenP2D= 18535.</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= 160 RedAO= T EigKep= 5.33D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28.</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">-825.813217971964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.902740213139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089522241175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.115378613039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212638399900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.114280915366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001097697673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.131853858600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017572943234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132731945356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000878086757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132743464496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011519139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132749868156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006403660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132780955840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031087685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132780824470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000131370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132781189452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132781297420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132781308745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132781308913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132781308948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132781308934</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">-826.132781309</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.235333163061e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.509329839475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.074535714573e+03</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=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</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=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.09654972e-01 -1.75809858e-01 1.27612385e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026966135 0.024030543 -0.005372941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011238276 0.000843733 0.000087064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066193876 0.017396963 -0.000215246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000988990 -0.001973098 0.003202503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000875846 -0.001966626 -0.003323469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000946355 0.000042471 0.000089693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021581485 0.002270431 -0.000494713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020261824 -0.022867153 0.000575674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009937571 0.021655920 -0.000714809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006964197 -0.013032671 -0.000470916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001655920 -0.012215578 0.002351720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004429012 0.004992503 -0.000128709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002783446 0.002633429 0.004881644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006534997 0.001600819 -0.000901688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002399333 -0.006331835 -0.000439796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002400743 -0.006332071 0.000423074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006519027 0.001615672 0.000915243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002736562 0.002561485 -0.004784484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005644484 -0.002576000 0.000002554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003288287 0.003272319 0.004529639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003327143 0.003299820 -0.004596965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004206235 0.003619457 0.000055444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005843749 -0.003284376 0.000048770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004446944 -0.005093108 -0.000364496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008631570 0.000252819 0.003319275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008360003 0.001156431 -0.003272444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004297273 0.003092724 -0.000184724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001533542 -0.018665021 0.004783101</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066193876</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010715113</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">-826.147656160789</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147681994814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025834025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147682019455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147682069051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147682088554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147682090280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147682090353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147682090386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147682090384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-826.147682090</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">8.226829842557e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.480709478335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.060721556876e+03</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=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</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=  12880 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="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-88.090542 -9.935976 -9.918778 -9.915690 -9.907661 -9.906546 -9.900378 -9.897996 -9.890011 -9.881829 -9.880994 -9.880976 -7.692794 -5.716093 -5.710855 -5.701608 -0.787853 -0.745629 -0.701402 -0.696078 -0.641035 -0.620679 -0.612709 -0.606787 -0.546373 -0.528674 -0.481216 -0.445778 -0.425399 -0.403180 -0.390044 -0.388028 -0.375376 -0.372016 -0.363306 -0.351530 -0.344464 -0.338494 -0.326646 -0.316940 -0.312583 -0.309273 -0.300319 -0.288235 -0.277762 -0.272372 -0.248338 -0.217470 -0.184884 -0.032891 -0.029296 -0.004336 0.028910 0.079685 0.093869 0.101011 0.110733 0.117931 0.123061 0.123192 0.129921 0.142743 0.151469 0.160437 0.165031 0.166635 0.176516 0.177556 0.186342 0.189426 0.210727 0.212879 0.224956 0.233945 0.239292 0.250741 0.255741 0.270481 0.271796 0.280360 0.282850 0.293763 0.295118 0.329685 0.331696 0.343854 0.350387 0.354966 0.373762 0.383471 0.387370 0.392253 0.398065 0.401788 0.417403 0.422192 0.432556 0.441918 0.456929 0.465008 0.475000 0.493710 0.514270 0.516990 0.534805 0.542948 0.561709 0.590862 0.607485 0.630747 0.636034 0.652760 0.685304 0.714672 0.737527 0.802721 0.811549 0.850753 0.883648 0.918141 0.924657 0.953609 0.962322 0.967819 0.986868 1.048118 1.056474 1.066543 1.086700 1.096966 1.104602 1.111065 1.142187 1.154506 1.155234 1.170027 1.172838 1.245944 1.261085 1.266317 1.308522 1.323812 1.440667 1.481939 5.098192 5.151531 5.216604 7.421420 22.327123 22.546863 22.578554 22.614439 22.633587 22.635881 22.643158 22.681930 22.718057 22.725415 22.810224 191.669894</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">121.095997 15.955044 15.960545 15.955321 15.954671 15.955159 15.954303 15.953489 15.955763 15.956242 15.956374 15.956882 18.390942 17.450789 17.458792 17.472796 1.500107 1.460576 1.807958 1.523204 1.799057 1.430326 1.336073 1.486224 1.464427 1.502164 1.367679 1.178894 1.234652 1.294581 1.190208 0.959376 1.080795 0.922736 1.293204 1.425811 0.966347 1.130916 1.160238 1.048691 1.047722 1.347966 1.659954 1.219575 1.430375 1.499738 1.399540 1.176671 1.612601 1.401753 1.529372 1.543642 2.126658 1.076404 1.637340 1.066631 1.179024 1.195407 1.093800 1.124936 1.181842 1.230756 1.280198 0.967522 1.096195 0.822856 0.981873 0.987645 1.001867 1.143176 1.269426 1.238146 1.396443 1.008707 1.536048 1.320480 1.446448 1.407207 1.391302 1.407092 1.390532 1.095455 1.223538 1.263928 1.561932 1.831279 1.802895 1.863435 1.957168 1.459154 1.937344 1.022298 2.008666 2.267214 2.448164 1.921593 2.466432 2.171591 2.489281 1.772631 2.202891 2.205772 2.267107 1.614552 1.665363 2.064434 2.373618 1.953450 2.307656 2.905880 3.069038 2.352462 2.053753 2.536249 2.497517 2.042097 2.702531 2.678263 3.030969 2.892407 2.549074 3.173492 2.821549 3.048328 3.073257 2.981748 2.744870 2.544078 2.664300 2.623756 2.920826 2.797942 2.573251 3.054119 2.608382 2.783236 2.699691 2.635267 2.561112 2.708211 2.796912 2.925251 3.094904 2.987640 13.842181 13.885208 13.870034 29.750494 57.408755 57.412699 57.406617 57.402004 57.398153 57.395518 57.396442 57.399052 57.386607 57.397288 57.385076 495.219354</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.226829842556D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1020.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T12:46:28.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.006454 0.142415 0.578902 -0.719930 -0.719623 -0.776786 -0.628738 -0.455117 0.536109 -0.258111 -0.405575 -0.833127 0.225655 0.211630 0.216098 0.215992 0.211432 0.225916 0.226927 0.219659 0.219926 0.270339 0.248344 0.230177 0.244214 0.239054 0.228479 0.112193</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="44">-9.90655 -9.90038 -9.89800 -9.89001 -9.88183 -9.88099 -9.88098 -7.69279 -5.71609 -5.71086 -5.70161 -0.78785 -0.74563 -0.70140 -0.69608 -0.64104 -0.62068 -0.61271 -0.60679 -0.54637 -0.52867 -0.48122 -0.44578 -0.42540 -0.40318 -0.39004 -0.38803 -0.37538 -0.37202 -0.36331 -0.35153 -0.34446 -0.33849 -0.32665 -0.31694 -0.31258 -0.30927 -0.30032 -0.28824 -0.27776 -0.27237 -0.24834 -0.21747 -0.18488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.03289 -0.02930 -0.00434 0.02891 0.07968 0.09387 0.10101 0.11073 0.11793 0.12306 0.12319 0.12992 0.14274 0.15147 0.16044 0.16503 0.16663 0.17652 0.17756 0.18634 0.18943 0.21073 0.21288 0.22496 0.23395 0.23929 0.25074 0.25574 0.27048 0.27180 0.28036 0.28285 0.29376 0.29512 0.32969 0.33170 0.34385 0.35039 0.35497 0.37376 0.38347 0.38737 0.39225 0.39806 0.40179 0.41740 0.42219 0.43256 0.44192 0.45693 0.46501 0.47500 0.49371 0.51427 0.51699 0.53481 0.54295 0.56171 0.59086 0.60748 0.63075 0.63603 0.65276 0.68530 0.71467 0.73753 0.80272 0.81155 0.85075 0.88365 0.91814 0.92466 0.95361 0.96232 0.96782 0.98687 1.04812 1.05647 1.06654 1.08670 1.09697 1.10460 1.11107 1.14219 1.15451 1.15523 1.17003 1.17284 1.24594 1.26108 1.26632 1.30852 1.32381 1.44067 1.48194 5.09819 5.15153 5.21660 7.42142 22.32712 22.54686 22.57855 22.61444 22.63359 22.63588 22.64316 22.68193 22.71806 22.72541 22.81022 191.66989</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="160">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="160">-88.09054 -9.93598 -9.91878 -9.91569 -9.90766 -9.90655 -9.90038 -9.89800 -9.89001 -9.88183 -9.88099 -9.88098 -7.69279 -5.71609 -5.71086 -5.70161 -0.78785 -0.74563 -0.70140 -0.69608 -0.64104 -0.62068 -0.61271 -0.60679 -0.54637 -0.52867 -0.48122 -0.44578 -0.42540 -0.40318 -0.39004 -0.38803 -0.37538 -0.37202 -0.36331 -0.35153 -0.34446 -0.33849 -0.32665 -0.31694 -0.31258 -0.30927 -0.30032 -0.28824 -0.27776 -0.27237 -0.24834 -0.21747 -0.18488 -0.03289 -0.02930 -0.00434 0.02891 0.07968 0.09387 0.10101 0.11073 0.11793 0.12306 0.12319 0.12992 0.14274 0.15147 0.16044 0.16503 0.16663 0.17652 0.17756 0.18634 0.18943 0.21073 0.21288 0.22496 0.23395 0.23929 0.25074 0.25574 0.27048 0.27180 0.28036 0.28285 0.29376 0.29512 0.32969 0.33170 0.34385 0.35039 0.35497 0.37376 0.38347 0.38737 0.39225 0.39806 0.40179 0.41740 0.42219 0.43256 0.44192 0.45693 0.46501 0.47500 0.49371 0.51427 0.51699 0.53481 0.54295 0.56171 0.59086 0.60748 0.63075 0.63603 0.65276 0.68530 0.71467 0.73753 0.80272 0.81155 0.85075 0.88365 0.91814 0.92466 0.95361 0.96232 0.96782 0.98687 1.04812 1.05647 1.06654 1.08670 1.09697 1.10460 1.11107 1.14219 1.15451 1.15523 1.17003 1.17284 1.24594 1.26108 1.26632 1.30852 1.32381 1.44067 1.48194 5.09819 5.15153 5.21660 7.42142 22.32712 22.54686 22.57855 22.61444 22.63359 22.63588 22.64316 22.68193 22.71806 22.72541 22.81022 191.66989</array>
                        <matrix cols="160"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="160">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00023 -0.00187 0.00000 0.00699 -0.00934 0.02055 -0.00368 0.01604 -0.00746 0.00000 0.00554 0.00500 0.00572 0.00085 -0.00287 -0.00382 -0.00005 0.00195 -0.00005 -0.00030 0.00003 0.00427 -0.00789 0.00003 0.00108 0.00227 0.00000 -0.00004 0.00248 0.01001 -0.00004 -0.00213 -0.00344 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00284 0.01509 0.00287 0.00000 -0.00093 -0.00172 -0.00064 -0.00006 0.00024 0.00248 -0.00147 -0.00091 0.00002 -0.00005 -0.00081 0.00027 0.00002 0.00008 -0.00053 0.00212 -0.00003 0.00003 0.00113 -0.00009 0.00299 0.00003 0.00191 0.00374 0.00147 -0.00005 0.00006 0.00277 -0.00003 0.00019 -0.00005 -0.00001 -0.00095 -0.00329 0.00014 -0.00701 -0.00011 0.00019 0.00672 -0.00261 -0.00005 -0.00295 -0.00593 0.00023 -0.00005 0.00040 -0.00137 -0.00691 0.00009 0.00014 -0.00438 0.00009 -0.00001 0.00111 0.00599 0.00083 0.00723 0.00508 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                           <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>
                        </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="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="160">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">0.74103 1.22738 0.97735 1.00840 1.07331 0.90832 1.79281 1.79220 1.81139 0.21188 0.21127 0.20980 0.62685 0.63015 0.85540 0.47067 0.46390 1.01956 1.17439 0.81397 0.72514 0.51784 0.84721 0.86129 0.85304 0.05967 0.01268 0.00804 1.17442 0.81391 0.75415 0.41456 0.90165 0.91167 0.75991 -0.17169 -0.30622 0.20591 1.17429 0.81426 0.72595 0.69939 0.90716 0.90902 0.87876 0.20945 0.21592 0.16515 1.17429 0.81426 0.72593 0.69946 0.90791 0.90791 0.87920 0.21070 0.21358 0.16627 1.17426 0.81424 0.72378 0.71547 0.91382 0.87097 0.91779 0.24511 0.14405 0.22872 1.17437 0.81389 0.74776 0.59183 0.91072 0.93762 0.77135 0.11973 0.28238 0.26901 1.17436 0.81402 0.75000 0.54973 0.91866 0.92986 0.77169 0.12544 0.14439 0.25057 1.17438 0.81393 0.75494 0.37936 0.91419 0.89209 0.77484 -0.17006 -0.24420 0.19491 1.17436 0.81406 0.74871 0.51829 0.91647 0.92015 0.78383 -0.02104 0.12327 0.25129 1.17443 0.81389 0.73667 0.71532 0.81398 0.93987 0.81477 -0.01970 0.10943 0.27040 1.17418 0.81430 0.72198 0.73480 0.91790 0.88882 0.92813 0.21803 0.19861 0.23211 0.51062 0.26613 0.51107 0.28202 0.51325 0.27199 0.51326 0.27228 0.51105 0.28204 0.51061 0.26603 0.51140 0.27055 0.51162 0.27145 0.51157 0.27128 0.51877 0.23086 0.51749 0.25253 0.51623 0.26341 0.50611 0.25206 0.50606 0.25180 0.51201 0.26018 0.49498 0.38994</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.031684 0.126727 0.541740 -0.699347 -0.699505 -0.748212 -0.618659 -0.428716 0.515626 -0.229397 -0.369060 -0.828868 0.223254 0.206914 0.214759 0.214451 0.206911 0.223367 0.218047 0.216933 0.217149 0.250370 0.229976 0.220361 0.241831 0.242144 0.227808 0.115081</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.06838351e-01 -1.81758401e-01 -2.52799787e-03</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">-1.2883 -0.4620 -0.0064</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3686</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.0518 -72.9443 -85.9498</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7846 0.0446 -0.1540</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7365 7.3710 -5.6345 -2.7846 0.0446 -0.1540</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-88.5514 -3.8361 -5.7118 -2.1418 -10.9015 -1.6731 -26.8080 7.2252 -1.1581 -0.4773</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3248.4790 -737.8243 -283.6817 -27.4686 -14.0689 18.3567 1.6433 -16.2676 3.0533 -604.4119 -612.1586 -185.7424 -1.0693 -3.7776 17.7074</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">-826.1476821</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.96E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.59E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.2910175,5.4801338,-4.1891164,-2.0702675,0.0331472,-0.1144642</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H16S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5068384 -0.1817584 -0.002528</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.94447464"
                        y3="-0.65876188"
                        z3="0.05996919">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000030163 0.000091009 -0.000007120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000120907 0.000027161 -0.000012986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000052941 0.000049147 -0.000018731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007643 0.000031066 -0.000003174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000895 0.000039158 0.000017599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001827 -0.000057307 0.000000995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000092343 -0.000040000 0.000041558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000160749 -0.000009512 0.000016418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000045644 0.000016042 -0.000002546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000086042 -0.000006935 -0.000006602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022453 -0.000025017 -0.000014495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017082 0.000007125 -0.000012828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009471 0.000007256 0.000005090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000040770 0.000005470 0.000003209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017897 -0.000003879 -0.000016123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006791 0.000005207 0.000007502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000045318 0.000005464 -0.000004218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010733 0.000005755 -0.000001877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000030104 -0.000013394 0.000002708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005645 -0.000003974 0.000011673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000038178 -0.000008376 -0.000002889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001238 0.000019239 -0.000010580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006588 -0.000018800 0.000006363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013386 -0.000021690 -0.000007785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008450 -0.000024997 0.000025698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000032276 -0.000009471 0.000011861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000031925 0.000018679 -0.000036833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014098 -0.000084427 0.000008114</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.26258961"
                        y3="0.06954954"
                        z3="-0.00323135"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7247504"
                        y3="-0.09790968"
                        z3="0.01144707"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.86676078"
                        y3="-0.5959998"
                        z3="1.27059723"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.8466389"
                        y3="-0.62559123"
                        z3="-1.27050694"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.69596985"
                        y3="1.55793541"
                        z3="-0.02385536"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.17014259"
                        y3="1.00017018"
                        z3="0.01109729"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.15299326"
                        y3="-1.39833189"
                        z3="0.02779495"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58013496"
                        y3="0.84822756"
                        z3="0.02606049"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.24291774"
                        y3="-1.58465819"
                        z3="0.04274162"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.11105051"
                        y3="-0.46883402"
                        z3="0.04189256"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.49272945"
                        y3="2.05924715"
                        z3="0.02425905"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.47604842"
                        y3="-0.11690564"
                        z3="2.18693455"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.96866209"
                        y3="-0.49573166"
                        z3="1.26859652"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.62450185"
                        y3="-1.67256355"
                        z3="1.32250131"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.60655094"
                        y3="-1.7036969"
                        z3="-1.29165113"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.94817418"
                        y3="-0.52288689"
                        z3="-1.28965842"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.4392529"
                        y3="-0.17027077"
                        z3="-2.19168221"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.79954877"
                        y3="1.62210215"
                        z3="-0.03292203"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.33641588"
                        y3="2.10204189"
                        z3="0.86915627"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.32299037"
                        y3="2.08113605"
                        z3="-0.92386038"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.22278922"
                        y3="2.02194531"
                        z3="-0.00074323"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.79771228"
                        y3="-2.28472024"
                        z3="0.0290891"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.65026943"
                        y3="-2.60291712"
                        z3="0.05517556"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.15553316"
                        y3="2.06560936"
                        z3="0.91119466"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.15132812"
                        y3="2.06542048"
                        z3="-0.86591985"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.91245456"
                        y3="2.9971006"
                        z3="0.02560736"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.94871453"
                        y3="-2.04250624"
                        z3="0.0751161"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.18269999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,8,10,7,9,3,11,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084988</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H16S)]</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="S"
                        id="a1"
                        x3="3.94448"
                        y3="-0.65876"
                        z3="0.05997"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.26259"
                        y3="0.06955"
                        z3="-0.00323"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.72475"
                        y3="-0.09791"
                        z3="0.01145"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.86676"
                        y3="-0.5960"
                        z3="1.2706"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.84664"
                        y3="-0.62559"
                        z3="-1.27051"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.69597"
                        y3="1.55794"
                        z3="-0.02386"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.17014"
                        y3="1.00017"
                        z3="0.0111"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.15299"
                        y3="-1.39833"
                        z3="0.0278"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58014"
                        y3="0.84823"
                        z3="0.02606"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.24292"
                        y3="-1.58466"
                        z3="0.04274"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.11105"
                        y3="-0.46883"
                        z3="0.04189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.49273"
                        y3="2.05925"
                        z3="0.02426"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.47605"
                        y3="-0.11691"
                        z3="2.18694"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.96866"
                        y3="-0.49573"
                        z3="1.2686"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.6245"
                        y3="-1.67256"
                        z3="1.3225"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.60655"
                        y3="-1.7037"
                        z3="-1.29165"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.94817"
                        y3="-0.52289"
                        z3="-1.28966"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.43925"
                        y3="-0.17027"
                        z3="-2.19168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.79955"
                        y3="1.6221"
                        z3="-0.03292"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.33642"
                        y3="2.10204"
                        z3="0.86916"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.32299"
                        y3="2.08114"
                        z3="-0.92386"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.22279"
                        y3="2.02195"
                        z3="-0.00074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.79771"
                        y3="-2.28472"
                        z3="0.02909"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.65027"
                        y3="-2.60292"
                        z3="0.05518"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.15553"
                        y3="2.06561"
                        z3="0.9112"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.15133"
                        y3="2.06542"
                        z3="-0.86592"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.91246"
                        y3="2.9971"
                        z3="0.02561"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.94872"
                        y3="-2.04251"
                        z3="0.07512"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <formula concise="C 11 H 16 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.18269999999995</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/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,8,10,7,9,3,11,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12148.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=000084988-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000084988</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000142 0.000049 0.036000 0.006759</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">-1.679503e-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">771.1572497690</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="S"
                                 id="a1"
                                 x3="3.944475"
                                 y3="-0.658762"
                                 z3="0.059969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.26259"
                                 y3="0.06955"
                                 z3="-0.003231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.72475"
                                 y3="-0.09791"
                                 z3="0.011447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.866761"
                                 y3="-0.5960"
                                 z3="1.270597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.846639"
                                 y3="-0.625591"
                                 z3="-1.270507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.69597"
                                 y3="1.557935"
                                 z3="-0.023855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.170143"
                                 y3="1.00017"
                                 z3="0.011097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.152993"
                                 y3="-1.398332"
                                 z3="0.027795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.580135"
                                 y3="0.848228"
                                 z3="0.02606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.242918"
                                 y3="-1.584658"
                                 z3="0.042742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.111051"
                                 y3="-0.468834"
                                 z3="0.041893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.492729"
                                 y3="2.059247"
                                 z3="0.024259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.476048"
                                 y3="-0.116906"
                                 z3="2.186935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.968662"
                                 y3="-0.495732"
                                 z3="1.268597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.624502"
                                 y3="-1.672564"
                                 z3="1.322501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.606551"
                                 y3="-1.703697"
                                 z3="-1.291651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.948174"
                                 y3="-0.522887"
                                 z3="-1.289658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.439253"
                                 y3="-0.170271"
                                 z3="-2.191682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.799549"
                                 y3="1.622102"
                                 z3="-0.032922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.336416"
                                 y3="2.102042"
                                 z3="0.869156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.32299"
                                 y3="2.081136"
                                 z3="-0.92386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.222789"
                                 y3="2.021945"
                                 z3="-0.000743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.797712"
                                 y3="-2.28472"
                                 z3="0.029089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.650269"
                                 y3="-2.602917"
                                 z3="0.055176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.155533"
                                 y3="2.065609"
                                 z3="0.911195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.151328"
                                 y3="2.06542"
                                 z3="-0.86592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.912455"
                                 y3="2.997101"
                                 z3="0.025607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.948715"
                                 y3="-2.042506"
                                 z3="0.075116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.18269999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,8,10,7,9,3,11,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.249967 0.000000 4.703039 1.547000 0.000000 6.918273 1.559044 2.534120 0.000000 6.920296 1.558949 2.534614 2.541356 0.000000 7.001163 1.550333 2.574641 2.518772 2.518855 0.000000 4.123109 2.604697 1.416550 3.654707 3.658768 2.920090 0.000000 4.163802 2.570222 1.420659 3.090765 3.088437 3.899861 2.420229 0.000000 2.803974 3.920935 2.491563 4.838342 4.842474 4.334887 1.418234 2.837387 0.000000 2.855869 3.876481 2.466397 4.401651 4.401012 5.039362 2.798782 1.408371 2.456202 0.000000 1.843324 4.406884 2.860119 5.128791 5.130853 5.217237 2.434347 2.447460 1.420132 1.413761 0.000000 3.081625 5.154872 3.873714 6.109650 6.115033 5.213082 2.552689 4.353701 1.516377 3.852326 2.556791 0.000000 6.785330 2.208429 2.792876 1.105379 3.514257 2.782274 3.603395 3.420603 4.696114 4.536801 5.076075 5.839654 0.000000 8.006566 2.201766 3.501664 1.106455 2.779001 2.740023 4.576979 4.112616 5.842882 5.463428 6.202293 7.058744 1.792972 0.000000 6.765592 2.218898 2.794182 1.104705 2.805207 3.500558 4.083299 2.803538 5.070910 4.074610 5.051177 6.465129 1.785877 1.787346 0.000000 6.770133 2.218725 2.796031 2.803536 1.104718 3.500507 4.088775 2.802523 5.077108 4.075928 5.055590 6.472559 3.825637 3.141559 2.614399 0.000000 8.008362 2.201606 3.501991 2.780235 1.106478 2.738630 4.579542 4.111628 5.845791 5.463523 6.204044 7.062508 3.797193 2.558481 3.145988 1.787252 0.000000 6.786791 2.208629 2.792586 3.514454 1.105370 2.784255 3.609864 3.414849 4.702255 4.533379 5.077722 5.848555 4.379097 3.797176 3.826315 1.785900 1.792994 0.000000 8.073467 2.184844 3.523464 2.736646 2.737111 1.105480 4.018357 4.735407 5.435380 5.976245 6.269992 6.307704 3.115055 2.491540 3.751364 3.750811 2.490472 3.118213 0.000000 6.908431 2.213037 2.858832 2.778822 3.504064 1.105803 2.869360 4.210444 4.197884 5.204455 5.203242 4.902685 2.584525 3.093899 3.812632 4.384713 3.761448 3.813491 1.784613 0.000000 6.910577 2.213071 2.859617 3.504053 2.778623 1.105831 2.873734 4.209659 4.201999 5.204620 5.205357 4.908213 3.812068 3.762360 4.384896 3.813219 3.091273 2.586450 1.784575 1.793188 0.000000 4.955398 2.823586 2.178508 3.931988 3.937809 2.516439 1.094788 3.421108 2.151480 3.893298 3.413592 2.715889 3.799710 4.688442 4.600934 4.607513 4.692117 3.810346 3.599184 2.287042 2.294884 0.000000 5.013285 2.772995 2.188098 2.945179 2.939347 4.286279 3.424554 1.096060 3.933132 2.157416 3.429068 5.449502 3.488915 3.846009 2.320520 2.313837 3.842988 3.478128 4.927284 4.724088 4.721788 4.344973 0.000000 3.007182 4.738772 3.452200 5.090042 5.088166 6.017369 3.895504 2.168762 3.451980 1.096787 2.183302 4.737770 5.267935 6.122500 4.554705 4.554455 6.121901 5.262160 6.896308 6.220359 6.219779 4.990072 2.468712 0.000000 2.961286 5.846066 4.532875 6.594040 6.930256 5.947448 3.295131 4.870896 2.178844 4.211503 2.875766 1.107251 6.172972 7.579074 6.895790 7.229233 7.874434 6.777067 7.032867 5.492231 5.777706 3.499514 5.944041 4.979330 0.000000 2.984547 5.834230 4.524793 6.918472 6.586413 5.929377 3.285024 4.869789 2.178493 4.217910 2.885956 1.107343 6.763862 7.861929 7.219551 6.894974 7.568475 6.165270 7.014635 5.755620 5.474647 3.483545 5.943036 4.989486 1.777120 0.000000 4.182777 5.099254 4.066220 6.107477 6.119868 4.828170 2.650207 4.856533 2.174418 4.630452 3.471658 1.102855 5.798908 6.952154 6.638651 6.652374 6.961840 5.821166 5.875461 4.423303 4.436155 2.347529 5.936552 5.606230 1.788068 1.788199 0.000000 1.383833 6.561039 5.062290 7.069107 7.070727 7.558096 4.851761 4.152253 3.737502 2.744451 2.419619 4.352799 7.031735 8.154861 6.700747 6.704801 8.156758 7.032053 8.571850 7.570380 7.572097 5.824686 4.752826 2.365864 4.266705 4.289106 5.435664 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H16S</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="S"
                                 id="a1"
                                 x3="3.70242"
                                 y3="-0.504132"
                                 z3="-0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.526472"
                                 y3="0.008701"
                                 z3="-0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.983684"
                                 y3="-0.105373"
                                 z3="-0.001024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.095092"
                                 y3="-0.687498"
                                 z3="1.273672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.098101"
                                 y3="-0.696237"
                                 z3="-1.267667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.011335"
                                 y3="1.481257"
                                 z3="-0.004489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.127415"
                                 y3="1.023085"
                                 z3="-0.000568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.367086"
                                 y3="-1.385248"
                                 z3="-0.000675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.287073"
                                 y3="0.920078"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.034521"
                                 y3="-1.523106"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.863427"
                                 y3="-0.37784"
                                 z3="0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.157104"
                                 y3="2.162029"
                                 z3="-0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.712523"
                                 y3="-0.202403"
                                 z3="2.190289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.199774"
                                 y3="-0.625538"
                                 z3="1.28266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.815198"
                                 y3="-1.755379"
                                 z3="1.314459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.821017"
                                 y3="-1.765155"
                                 z3="-1.299916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.202665"
                                 y3="-0.631693"
                                 z3="-1.275812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.715505"
                                 y3="-0.219762"
                                 z3="-2.188772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.11651"
                                 y3="1.507138"
                                 z3="-0.00285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.662379"
                                 y3="2.030427"
                                 z3="0.889626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.665273"
                                 y3="2.024208"
                                 z3="-0.903549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.555606"
                                 y3="2.030662"
                                 z3="-0.000356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.980667"
                                 y3="-2.293469"
                                 z3="-0.000748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.477006"
                                 y3="-2.526673"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.827687"
                                 y3="2.184373"
                                 z3="0.880722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.806606"
                                 y3="2.198119"
                                 z3="-0.896219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.544725"
                                 y3="3.07913"
                                 z3="0.014347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.754742"
                                 y3="-1.886971"
                                 z3="0.003508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.18269999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,4,5,6,8,10,7,9,3,11,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28SCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7298204 0.4253936 0.3706629</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= 5886 NPrTT= 28740 LenC2= 5508 LenP2D= 18535.</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= 160 RedAO= T EigKep= 5.33D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28.</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">-825.852497748845</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.936299087434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083801338588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.132745011761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196445924327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.127584782763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005160228998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.146546249756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018961466993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147579431844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001033182088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147589702839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010270995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147596646813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006943974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147667614436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070967623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147667375872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000238564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147667901524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000525652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147668015881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147668032027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147668032389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147668032421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.147668032428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-826.147668032</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.226830899233e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.480709695871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.060721688146e+03</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=85137794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97594 IEndB=       97594 NGot=   939524096 MDV=   856472863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856472863 LenY=   856446822</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=  12880 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523652 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=85048425.</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= 12880 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 3.15D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 6.59D+01 1.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 3.00D-01 7.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 8.51D-05 8.43D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 7.38D-09 9.48D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 5.30D-13 1.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 3.98D-16 1.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 387 with 87 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 135.36 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">189.131 -1.520 134.723 0.000 -0.033 82.234</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">318.599 -1.559 261.089 0.009 -0.076 126.975</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">PT1214.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T12:53:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-88.09054 -9.93598 -9.91877 -9.91569 -9.90766 -9.90654 -9.90038 -9.89799 -9.89001 -9.88182 -9.88099 -9.88097 -7.69279 -5.71609 -5.71085 -5.70161 -0.78785 -0.74563 -0.70140 -0.69608 -0.64103 -0.62068 -0.61271 -0.60679 -0.54637 -0.52867 -0.48122 -0.44578 -0.42540 -0.40318 -0.39004 -0.38803 -0.37537 -0.37201 -0.36331 -0.35153 -0.34446 -0.33849 -0.32664 -0.31694 -0.31258 -0.30927 -0.30032 -0.28823 -0.27776 -0.27237 -0.24834 -0.21747 -0.18488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.03289 -0.02929 -0.00433 0.02891 0.07969 0.09387 0.10101 0.11073 0.11794 0.12306 0.12320 0.12992 0.14274 0.15148 0.16044 0.16503 0.16664 0.17652 0.17756 0.18635 0.18943 0.21072 0.21288 0.22496 0.23396 0.23929 0.25074 0.25575 0.27049 0.27181 0.28036 0.28285 0.29378 0.29512 0.32969 0.33170 0.34387 0.35040 0.35497 0.37377 0.38348 0.38737 0.39226 0.39806 0.40179 0.41741 0.42221 0.43256 0.44190 0.45693 0.46502 0.47499 0.49371 0.51428 0.51700 0.53481 0.54295 0.56171 0.59086 0.60748 0.63075 0.63604 0.65277 0.68531 0.71467 0.73753 0.80274 0.81155 0.85076 0.88365 0.91814 0.92466 0.95361 0.96233 0.96782 0.98687 1.04812 1.05647 1.06655 1.08671 1.09697 1.10460 1.11107 1.14219 1.15451 1.15524 1.17004 1.17284 1.24595 1.26109 1.26633 1.30853 1.32383 1.44069 1.48194 5.09820 5.15153 5.21661 7.42143 22.32713 22.54687 22.57856 22.61444 22.63359 22.63588 22.64316 22.68193 22.71806 22.72542 22.81023 191.66990</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.031710 0.126942 0.541843 -0.699374 -0.699510 -0.748265 -0.618693 -0.428823 0.515638 -0.229368 -0.369081 -0.828849 0.223244 0.206909 0.214755 0.214441 0.206897 0.223359 0.218048 0.216930 0.217143 0.250324 0.229998 0.220357 0.241821 0.242136 0.227797 0.115091</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.083381 0.126942 0.541843 -0.054467 -0.054812 -0.096144 -0.368370 -0.198825 0.515638 -0.009011 -0.369081 -0.117095</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.00228885e-01 -1.99215757e-01 6.67646682e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.89131010e+02 -1.51977748e+00 1.34723142e+02 4.15807649e-04 -3.32157069e-02 8.22344306e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.3307 -5.3826 -4.5760 -0.0024 -0.0019 -0.0011 40.7141 73.2235 122.1611</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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