<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180076</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Dec-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-4.29977"
                        y3="-0.12525"
                        z3="-0.42195"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-2.29794"
                        y3="-0.15844"
                        z3="-0.1228"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.37556"
                        y3="1.21702"
                        z3="-0.6708"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.74332"
                        y3="-0.27989"
                        z3="1.53217"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.39681"
                        y3="-1.46428"
                        z3="-0.85995"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.48993"
                        y3="-0.19711"
                        z3="0.29892"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.12988"
                        y3="1.06626"
                        z3="-0.56003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.01915"
                        y3="-0.2732"
                        z3="0.59918"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.25579"
                        y3="-0.15945"
                        z3="1.66496"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.05193"
                        y3="-1.4750"
                        z3="-0.47494"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.97109"
                        y3="-0.32033"
                        z3="-0.62285"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6286"
                        y3="2.41961"
                        z3="-0.05009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.45059"
                        y3="-0.30374"
                        z3="-0.18353"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.48234"
                        y3="0.90382"
                        z3="-1.59466"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.20414"
                        y3="-1.17097"
                        z3="1.22465"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.29445"
                        y3="0.59714"
                        z3="1.22649"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.05113"
                        y3="-1.01032"
                        z3="2.28845"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.05454"
                        y3="0.77763"
                        z3="2.20841"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.59471"
                        y3="-1.5739"
                        z3="-1.42308"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.21711"
                        y3="-2.37619"
                        z3="0.14138"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.77944"
                        y3="0.53778"
                        z3="-1.28938"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.78252"
                        y3="-1.23062"
                        z3="-1.22031"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.17326"
                        y3="3.21839"
                        z3="-0.66413"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.34309"
                        y3="2.59908"
                        z3="0.98995"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.71444"
                        y3="2.50018"
                        z3="-0.14057"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68719"
                        y3="0.61193"
                        z3="0.38569"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.68337"
                        y3="-1.16915"
                        z3="0.46255"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.12166"
                        y3="-0.34279"
                        z3="-1.04712"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" 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="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C8H15O3PS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.1225609999999</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/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,8,9,10,7,6,4,5,3,2,1/E:(5,6)(9,10)/CRV:12.4,13.1/rA:28S1P4OOOCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s8;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27230.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=000180076.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000180076</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 31 16 16 16 12 12 12 12 12 12 12 12 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 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 1 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</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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 4 5 7 9 10 7 8 9 10 12 14 11 15 16 17 18 19 20 13 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.0243 1.7444 1.7496 1.7495 1.517 1.4983 1.4991 1.5696 1.5603 1.5568 1.5568 1.5298 1.105 1.5498 1.1097 1.1076 1.0986 1.1018 1.097 1.1042 1.5434 1.1033 1.1051 1.1056 1.0933 1.0926 1.1038 1.1048 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 3 3 4 2 2 2 7 7 7 8 8 9 3 3 3 6 6 12 6 6 6 11 11 15 4 4 4 6 6 17 5 5 5 6 6 19 8 8 8 13 13 21 7 7 7 23 23 24 11 11 11 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 4 5 4 5 5 7 9 10 8 9 10 9 10 10 6 12 14 12 14 14 11 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">117.615 117.0254 117.3442 100.6182 100.5926 100.5718 115.0509 113.1391 113.2607 111.6783 110.539 108.9131 107.5655 109.3522 108.7393 110.3405 105.0663 105.2346 117.0565 108.7174 109.7647 116.8565 108.1377 108.3172 108.5085 108.5313 105.9654 113.3196 105.3909 107.0632 110.2087 111.4622 109.1325 113.1845 104.8831 107.0836 111.3722 110.5102 109.562 111.3478 110.2435 110.2775 109.2745 109.0455 106.5234 108.6477 112.1584 111.2005 107.5874 108.0603 109.0376 111.172 111.1014 111.2727 107.6418 107.7633 107.7173</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 3 3 3 6 6 6 14 14 14 6 6 6 15 15 15 16 16 16 8 8 8 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">7 7 7 9 9 9 10 10 10 6 12 14 6 17 18 6 19 20 3 12 14 3 12 14 3 12 14 11 15 16 11 15 16 11 15 16 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 23 24 25 23 24 25 23 24 25 13 21 22 13 21 22 13 21 22 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-173.4484 58.2494 -44.7511 -174.2362 -45.551 57.4663 -174.5399 56.5875 -46.4506 -11.4701 -138.4964 105.6378 -9.8348 -130.4204 113.47 -9.6028 -131.2054 112.4276 -172.1262 -52.0838 72.9443 -52.4075 67.635 -167.337 67.0002 -172.9574 -47.9293 -58.5127 178.7827 64.3683 -179.969 57.3264 -57.0879 62.1047 -60.5998 -175.0142 65.9517 -176.2313 -54.8995 -171.883 -54.066 67.2658 -53.5609 64.2561 -174.4121 -55.2551 62.6267 -175.3489 -177.5446 -59.6629 62.3615 65.2666 -176.8517 -54.8272 -48.675 70.1256 -167.481 -171.4748 -52.6742 69.7193 64.0239 -177.1755 -54.7821 176.4059 54.9473 -62.402 -61.0815 177.4599 60.1106 53.6353 -67.8233 174.8274 -60.1974 59.6588 179.6778 61.824 -178.3199 -58.3009 177.8936 -62.2502 57.7688</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</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= 6786 NPrTT= 32701 LenC2= 6273 LenP2D= 20510.</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= 176 RedAO= T EigKep= 2.76D-03 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 9 out of a maximum of 168</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">0.00162 0.00237 0.00327 0.00354 0.00491 0.00860 0.01207 0.03324 0.03493 0.03717 0.03945 0.03969 0.04339 0.04666 0.04756 0.04970 0.05380 0.05418 0.05432 0.05466 0.05592 0.05740 0.05803 0.07443 0.08079 0.08157 0.08480 0.08986 0.09173 0.11192 0.11466 0.11629 0.11661 0.11922 0.12166 0.12715 0.13263 0.15755 0.15851 0.16000 0.16003 0.16005 0.16088 0.16202 0.18541 0.18666 0.20398 0.21859 0.22188 0.24635 0.25651 0.26091 0.26682 0.27693 0.28212 0.28290 0.28463 0.29133 0.29860 0.30242 0.30966 0.31939 0.32166 0.32625 0.32868 0.33118 0.33138 0.33158 0.33228 0.33247 0.33288 0.33498 0.33588 0.33908 0.34184 0.34399 0.34617 0.35343</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.61349671D-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">0.00170852 0.00000221 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000195 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">3.82698 3.30750 3.31980 3.31668 2.87169 2.83608 2.83409 2.96903 2.94167 2.94684 2.94705 2.88799 2.09277 2.92913 2.09797 2.09498 2.08514 2.08868 2.08141 2.09107 2.91800 2.09192 2.09168 2.08434 2.08533 2.08563 2.09049 2.09034 2.08714 2.06743 2.05804 2.05979 1.73879 1.73794 1.73769 1.97959 1.94544 1.94476 1.96957 1.89857 1.89360 1.89923 1.91883 1.88201 1.90313 1.81444 1.85368 2.04262 1.90829 1.93053 2.03856 1.88668 1.89327 1.89141 1.89655 1.84835 1.94994 1.81989 1.88792 1.94015 1.94752 1.91357 1.95486 1.81353 1.88963 1.95361 1.93022 1.91787 1.94360 1.92512 1.92420 1.90857 1.90315 1.85705 1.89808 1.95089 1.94263 1.88023 1.88907 1.90091 1.93938 1.93805 1.94282 1.87843 1.88162 1.88078 -2.86457 1.16363 -0.60800 -2.86284 -0.60172 1.17012 -2.87085 1.15077 -0.62177 -0.47994 -2.67100 1.57462 -0.49016 -2.58725 1.66006 -0.47963 -2.59158 1.65319 -2.84847 -0.79672 1.41494 -0.73901 1.31273 -2.75880 1.30392 -2.92751 -0.71586 -0.99428 -3.13142 1.15507 -3.10336 1.04268 -0.95401 1.12226 -1.01488 -3.01158 1.33208 -2.92605 -0.78394 -2.79895 -0.77390 1.36821 -0.71824 1.30682 -2.83426 -0.74846 1.28040 -2.85795 -2.90991 -0.88105 1.26378 1.30507 -2.94925 -0.80442 -0.89893 1.17474 -2.97850 -2.99825 -0.92459 1.20536 1.08424 -3.12528 -0.99533 3.09146 0.96903 -1.07679 -1.05704 3.10372 1.05789 0.94380 -1.17863 3.05873 -1.05586 1.03438 3.12987 1.07617 -3.11678 -1.02129 3.10014 -1.09281 1.00269</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">-0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00006 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00005 0.00002 0.00006 0.00001 0.00001 0.00004 0.00003 -0.00001 0.00006 0.00011 0.00002 0.00001 0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00006 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00005 0.00002 0.00001 0.00004 0.00001 0.00002 0.00005 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">-0.00002 -0.00002 -0.00001 0.00007 -0.00004 -0.00002 -0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00005 0.00005 0.00003 0.00000 0.00000 0.00008 0.00006 0.00006 0.00003 0.00003 0.00006 0.00002 0.00001 0.00013 0.00014 0.00003 0.00002 0.00012 -0.00006 -0.00005 0.00003 0.00004 0.00004 0.00003 0.00001 0.00000 0.00008 -0.00005 -0.00001 -0.00004 -0.00014 0.00012 0.00013 0.00006 -0.00006 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00007 -0.00003 -0.00003 -0.00001 -0.00003 0.00007 0.00002 0.00000 -0.00006 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00008 0.00008 0.00002 -0.00001 0.00006 -0.00007 0.00002 -0.00004 0.00004 -0.00003 0.00008 -0.00016 0.00002 0.00001 0.00009 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00018 -0.00010 -0.00015 -0.00012 -0.00021 -0.00015 -0.00024 -0.00021 -0.00027 0.00025 0.00027 0.00031 0.00027 0.00029 0.00028 0.00045 0.00056 0.00055 0.00007 0.00003 0.00001 -0.00015 -0.00019 -0.00021 -0.00002 -0.00007 -0.00008 -0.00026 -0.00030 -0.00028 -0.00012 -0.00016 -0.00014 -0.00026 -0.00030 -0.00027 -0.00015 -0.00012 -0.00018 -0.00031 -0.00028 -0.00034 -0.00018 -0.00014 -0.00020 -0.00033 -0.00042 -0.00039 -0.00032 -0.00041 -0.00038 -0.00029 -0.00038 -0.00035 0.00053 0.00058 0.00063 0.00051 0.00056 0.00061 0.00050 0.00055 0.00061 -0.00119 -0.00125 -0.00130 -0.00110 -0.00116 -0.00121 -0.00116 -0.00122 -0.00127 -0.00062 -0.00065 -0.00065 -0.00053 -0.00057 -0.00056 -0.00049 -0.00053 -0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">-0.00002 0.00003 -0.00004 0.00022 -0.00003 -0.00004 0.00004 0.00009 -0.00021 0.00003 -0.00032 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00004 0.00001 0.00010 -0.00002 0.00003 0.00003 0.00007 0.00000 0.00004 0.00013 0.00001 0.00002 0.00006 -0.00003 -0.00004 0.00017 -0.00004 0.00000 -0.00007 -0.00020 -0.00017 0.00020 -0.00011 0.00024 -0.00044 -0.00004 0.00015 0.00023 -0.00012 0.00056 -0.00017 0.00007 -0.00014 -0.00019 -0.00029 0.00004 0.00004 -0.00011 0.00025 0.00011 0.00014 0.00006 -0.00002 0.00001 -0.00010 -0.00007 -0.00016 0.00028 -0.00004 -0.00030 0.00021 0.00000 -0.00004 0.00011 -0.00027 0.00001 0.00012 0.00007 0.00010 0.00022 -0.00028 0.00006 0.00000 -0.00010 0.00005 -0.00002 -0.00002 0.00003 0.00001 -0.00006 0.00064 0.00076 0.00084 0.00011 0.00000 -0.00002 -0.00024 -0.00031 -0.00025 -0.00109 -0.00145 -0.00142 -0.00013 -0.00025 -0.00018 0.00035 0.00062 0.00049 0.00095 0.00164 0.00130 0.00100 0.00168 0.00135 0.00115 0.00184 0.00150 -0.00016 0.00017 0.00000 -0.00036 -0.00003 -0.00020 -0.00069 -0.00037 -0.00054 -0.00024 -0.00008 -0.00024 -0.00025 -0.00009 -0.00026 0.00003 0.00019 0.00003 -0.00053 -0.00047 -0.00053 -0.00019 -0.00013 -0.00019 -0.00036 -0.00030 -0.00036 0.00103 0.00130 0.00113 0.00073 0.00100 0.00083 0.00104 0.00131 0.00114 -0.00034 -0.00041 -0.00040 -0.00059 -0.00066 -0.00065 -0.00039 -0.00046 -0.00045 -0.00203 -0.00197 -0.00207 -0.00190 -0.00184 -0.00194 -0.00174 -0.00168 -0.00178</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">-0.00004 0.00001 -0.00006 0.00029 -0.00007 -0.00006 0.00002 0.00014 -0.00019 0.00002 -0.00033 -0.00001 0.00007 0.00005 -0.00002 0.00002 0.00013 0.00007 0.00017 0.00001 0.00006 0.00009 0.00009 0.00001 0.00017 0.00027 0.00004 0.00004 0.00018 -0.00010 -0.00010 0.00020 -0.00001 0.00004 -0.00004 -0.00020 -0.00017 0.00029 -0.00016 0.00023 -0.00048 -0.00018 0.00027 0.00035 -0.00006 0.00050 -0.00016 0.00006 -0.00012 -0.00020 -0.00026 0.00010 0.00001 -0.00014 0.00024 0.00007 0.00021 0.00008 -0.00002 -0.00005 -0.00012 -0.00007 -0.00014 0.00025 -0.00005 -0.00038 0.00030 0.00002 -0.00005 0.00018 -0.00034 0.00003 0.00007 0.00012 0.00007 0.00030 -0.00043 0.00008 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00004 -0.00005 0.00046 0.00066 0.00070 -0.00001 -0.00021 -0.00018 -0.00048 -0.00052 -0.00051 -0.00084 -0.00118 -0.00111 0.00014 0.00005 0.00010 0.00080 0.00118 0.00105 0.00103 0.00167 0.00132 0.00085 0.00149 0.00114 0.00113 0.00177 0.00142 -0.00042 -0.00013 -0.00028 -0.00047 -0.00019 -0.00034 -0.00095 -0.00067 -0.00081 -0.00039 -0.00020 -0.00042 -0.00057 -0.00037 -0.00059 -0.00014 0.00005 -0.00017 -0.00086 -0.00089 -0.00091 -0.00052 -0.00054 -0.00057 -0.00066 -0.00068 -0.00071 0.00155 0.00187 0.00176 0.00123 0.00155 0.00144 0.00154 0.00186 0.00175 -0.00153 -0.00166 -0.00170 -0.00169 -0.00181 -0.00186 -0.00155 -0.00167 -0.00172 -0.00265 -0.00262 -0.00272 -0.00243 -0.00241 -0.00251 -0.00224 -0.00221 -0.00231</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">3.82694 3.30751 3.31974 3.31698 2.87163 2.83602 2.83411 2.96917 2.94149 2.94685 2.94672 2.88798 2.09284 2.92918 2.09794 2.09500 2.08527 2.08875 2.08157 2.09109 2.91806 2.09201 2.09177 2.08435 2.08550 2.08590 2.09053 2.09038 2.08732 2.06734 2.05794 2.05999 1.73879 1.73798 1.73765 1.97939 1.94527 1.94505 1.96940 1.89880 1.89312 1.89905 1.91910 1.88237 1.90307 1.81494 1.85352 2.04268 1.90816 1.93032 2.03830 1.88679 1.89328 1.89127 1.89679 1.84842 1.95014 1.81997 1.88790 1.94010 1.94740 1.91350 1.95472 1.81378 1.88959 1.95323 1.93051 1.91790 1.94355 1.92530 1.92386 1.90860 1.90322 1.85717 1.89815 1.95119 1.94219 1.88031 1.88908 1.90090 1.93943 1.93803 1.94280 1.87845 1.88167 1.88073 -2.86411 1.16429 -0.60731 -2.86285 -0.60193 1.16994 -2.87133 1.15025 -0.62229 -0.48078 -2.67218 1.57351 -0.49002 -2.58720 1.66016 -0.47884 -2.59040 1.65424 -2.84744 -0.79506 1.41626 -0.73817 1.31422 -2.75765 1.30506 -2.92574 -0.71443 -0.99470 -3.13156 1.15479 -3.10383 1.04249 -0.95434 1.12131 -1.01555 -3.01239 1.33168 -2.92625 -0.78436 -2.79952 -0.77427 1.36762 -0.71838 1.30686 -2.83443 -0.74932 1.27951 -2.85886 -2.91042 -0.88159 1.26322 1.30442 -2.94994 -0.80513 -0.89738 1.17661 -2.97674 -2.99702 -0.92303 1.20680 1.08578 -3.12342 -0.99358 3.08994 0.96738 -1.07849 -1.05872 3.10190 1.05604 0.94226 -1.18030 3.05701 -1.05850 1.03176 3.12715 1.07373 -3.11919 -1.02379 3.09791 -1.09501 1.00038</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">0.000108 0.000020 0.008173 0.001709</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">-3.802710e-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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 4 5 7 9 10 7 8 9 10 12 14 11 15 16 17 18 19 20 13 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">2.0252 1.7503 1.7568 1.7551 1.5196 1.5008 1.4997 1.5711 1.5567 1.5594 1.5595 1.5283 1.1074 1.55 1.1102 1.1086 1.1034 1.1053 1.1014 1.1065 1.5441 1.107 1.1069 1.103 1.1035 1.1037 1.1062 1.1062 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 3 3 4 2 2 2 7 7 7 8 8 9 3 3 3 6 6 12 6 6 6 11 11 15 4 4 4 6 6 17 5 5 5 6 6 19 8 8 8 13 13 21 7 7 7 23 23 24 11 11 11 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 4 5 4 5 5 7 9 10 8 9 10 9 10 10 6 12 14 12 14 14 11 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">118.4551 117.9171 118.0171 99.6256 99.5768 99.5625 113.4222 111.4656 111.4268 112.8479 108.7802 108.4953 108.8179 109.9408 107.8313 109.0416 103.9599 106.208 117.0334 109.3368 110.611 116.8006 108.0989 108.4764 108.3697 108.6645 105.9025 111.7231 104.2719 108.1699 111.1625 111.5848 109.6393 112.0052 103.9078 108.268 111.9335 110.5932 109.8861 111.3601 110.3015 110.2486 109.3531 109.0422 106.4011 108.7521 111.7776 111.3044 107.7295 108.2358 108.9142 111.1185 111.0424 111.3152 107.6263 107.8091 107.761</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 3 3 3 6 6 6 14 14 14 6 6 6 15 15 15 16 16 16 8 8 8 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">7 7 7 9 9 9 10 10 10 6 12 14 6 17 18 6 19 20 3 12 14 3 12 14 3 12 14 11 15 16 11 15 16 11 15 16 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 23 24 25 23 24 25 23 24 25 13 21 22 13 21 22 13 21 22 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-164.1277 66.6712 -34.836 -164.0286 -34.4763 67.0428 -164.4877 65.9345 -35.6249 -27.4985 -153.0369 90.2189 -28.084 -148.2386 95.1146 -27.481 -148.4865 94.7209 -163.2052 -45.6487 81.0699 -42.3424 75.214 -158.0674 74.7093 -167.7342 -41.0156 -56.9682 -179.4174 66.1806 -177.8095 59.7413 -54.6607 64.3007 -58.1486 -172.5505 76.3225 -167.6504 -44.9166 -160.3682 -44.3411 78.3927 -41.152 74.8751 -162.3911 -42.8834 73.3616 -163.7485 -166.7254 -50.4804 72.4094 74.7752 -168.9798 -46.09 -51.5049 67.3076 -170.6553 -171.7873 -52.9748 69.0623 62.1222 -179.0653 -57.0282 177.1278 55.5214 -61.6957 -60.5637 177.8299 60.6129 54.0759 -67.5305 175.2525 -60.4963 59.2654 179.3284 61.6599 -178.5784 -58.5154 177.6252 -62.6132</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.29977"
                                 y3="-0.125245"
                                 z3="-0.421954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-2.297937"
                                 y3="-0.158444"
                                 z3="-0.122802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.375556"
                                 y3="1.217024"
                                 z3="-0.670802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.743315"
                                 y3="-0.279892"
                                 z3="1.532166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.396811"
                                 y3="-1.46428"
                                 z3="-0.859952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.489928"
                                 y3="-0.197112"
                                 z3="0.298921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.129876"
                                 y3="1.06626"
                                 z3="-0.56003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.019152"
                                 y3="-0.273198"
                                 z3="0.599184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.25579"
                                 y3="-0.159451"
                                 z3="1.664955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.051926"
                                 y3="-1.475002"
                                 z3="-0.474943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.971088"
                                 y3="-0.320332"
                                 z3="-0.622848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.628598"
                                 y3="2.419605"
                                 z3="-0.050093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.450585"
                                 y3="-0.303741"
                                 z3="-0.183527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.482341"
                                 y3="0.903823"
                                 z3="-1.59466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.204139"
                                 y3="-1.170968"
                                 z3="1.224653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.294448"
                                 y3="0.597136"
                                 z3="1.226492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.051127"
                                 y3="-1.010322"
                                 z3="2.288452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.054541"
                                 y3="0.777626"
                                 z3="2.208406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.59471"
                                 y3="-1.573898"
                                 z3="-1.423079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.217114"
                                 y3="-2.376191"
                                 z3="0.141382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.779442"
                                 y3="0.53778"
                                 z3="-1.289384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.782523"
                                 y3="-1.23062"
                                 z3="-1.220309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.173262"
                                 y3="3.218388"
                                 z3="-0.664129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.343093"
                                 y3="2.599076"
                                 z3="0.989948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.714443"
                                 y3="2.500184"
                                 z3="-0.140573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.687191"
                                 y3="0.611928"
                                 z3="0.385691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.683374"
                                 y3="-1.169145"
                                 z3="0.462553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.121661"
                                 y3="-0.342789"
                                 z3="-1.047115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" 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="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C8H15O3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.1225609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,8,9,10,7,6,4,5,3,2,1/E:(5,6)(9,10)/CRV:12.4,13.1/rA:28S1P4OOOCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s8;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.024334 0.000000 3.227172 1.744421 0.000000 3.221485 1.749650 2.688693 0.000000 3.226767 1.749464 2.688051 2.691666 0.000000 4.844175 2.819847 2.533806 2.552473 2.551173 0.000000 4.589173 2.754150 1.517012 3.114202 2.970582 1.569568 0.000000 6.402608 4.378549 3.918886 3.876423 3.900841 1.560280 2.589843 0.000000 4.550839 2.714119 2.933312 1.498289 3.062624 1.556780 2.569370 2.514790 0.000000 4.556524 2.716465 3.053370 2.946127 1.499062 1.556828 2.543881 2.543238 2.530717 0.000000 7.276249 5.295175 4.610757 5.183755 4.521435 2.649716 3.162130 1.549763 3.958872 3.142713 0.000000 5.559078 3.900799 2.418287 3.926423 4.454516 2.643529 1.529805 3.099418 3.221034 3.959926 3.650009 0.000000 8.755422 6.750359 6.041033 6.427174 5.999703 3.991357 4.548317 2.554493 5.058426 4.561247 1.543434 4.694891 0.000000 5.030189 3.320350 2.098426 4.016437 3.111096 2.190380 1.105023 2.925768 3.507204 2.664176 2.938849 2.169026 4.381377 0.000000 6.790117 4.807237 4.702071 4.058445 4.171145 2.178048 3.534523 1.109695 2.695975 2.759182 2.173719 4.123048 2.789547 3.901009 0.000000 6.835417 4.845771 4.177669 4.143205 4.714666 2.178878 2.845542 1.107603 2.695995 3.495360 2.172475 2.779590 2.729223 3.367000 1.770410 0.000000 5.201920 3.472455 3.969090 2.079788 3.495004 2.193648 3.525939 2.696312 1.098603 2.802192 4.180661 4.191261 5.095603 4.350684 2.406852 2.957054 0.000000 5.075031 3.368024 3.198123 2.104187 4.030217 2.211943 2.789544 2.827371 1.101796 3.505143 4.286717 2.874646 5.214102 3.842848 3.141086 2.552348 1.792856 0.000000 5.201613 3.472987 3.498159 3.984255 2.072507 2.207216 2.816267 2.794710 3.501423 1.096976 2.803385 4.223068 4.244710 2.486196 3.124596 3.823967 3.793226 4.374800 0.000000 5.078026 3.363581 4.013407 3.189362 2.106895 2.201734 3.514265 2.807045 2.731089 1.104212 3.520650 4.817223 4.724711 3.720575 2.564041 3.785955 2.550110 3.780601 1.798274 0.000000 7.162910 5.255989 4.255352 5.393057 4.651209 2.881780 2.798473 2.191441 4.292655 3.486251 1.103338 3.115002 2.173430 2.346029 3.093732 2.562884 4.758280 4.508162 3.041400 4.135679 0.000000 7.212357 5.307086 4.856186 5.381748 4.201343 2.938059 3.570457 2.193159 4.324754 2.841030 1.105052 4.396924 2.171739 3.160193 2.513151 3.092854 4.452017 4.882425 2.223844 3.122156 1.769751 0.000000 5.589861 4.219343 2.530680 4.553564 4.942758 3.562777 2.155081 4.146618 4.125350 4.698768 4.511327 1.105633 5.561642 2.513688 5.192148 3.865856 5.158938 3.776330 4.870280 5.652441 3.790617 5.187606 0.000000 5.565211 3.977080 2.760781 3.596603 4.791686 2.884050 2.190301 3.348407 2.902373 4.339216 4.246223 1.093347 5.164773 3.094103 4.210916 2.805620 3.846961 2.227203 4.826979 5.048685 3.921746 5.050012 1.774362 0.000000 6.568319 4.813295 3.387586 4.741621 5.090617 2.994662 2.177828 2.886475 3.770333 4.321790 3.125229 1.092584 3.917948 2.486124 3.947278 2.413890 4.581532 3.407963 4.415514 5.108867 2.510980 4.028092 1.779092 1.780016 0.000000 9.053242 7.045853 6.183787 6.592508 6.548080 4.275405 4.676529 2.819124 5.163778 5.155739 2.198015 4.464278 1.103830 4.657012 3.169877 2.536215 5.267379 5.082693 4.979747 5.382391 2.539858 3.098706 5.317077 4.815088 3.560856 0.000000 9.086746 7.078337 6.609760 6.575498 6.229348 4.307739 5.174655 2.814155 5.182721 4.735267 2.197840 5.439039 1.104778 5.116444 2.593724 3.067624 4.981651 5.411632 4.520686 4.637628 3.099651 2.539496 6.392258 5.771973 4.758391 1.782735 0.000000 9.444655 7.479223 6.692418 7.333795 6.616891 4.825555 5.209663 3.512934 6.025439 5.226041 2.192138 5.367727 1.094373 4.834991 3.789293 3.747783 6.105892 6.216656 4.706407 5.440756 2.513978 2.507949 6.108626 5.969833 4.529177 1.775720 1.775967 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4454034 0.3532182 0.3350311</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.98672 -9.97660 -9.97639 -9.96076 -9.93228 -9.92214 -9.90811 -9.90417 -7.66915 -6.48108 -5.69656 -5.68109 -5.68106 -4.69730 -4.69719 -4.69716 -0.99047 -0.93127 -0.92957 -0.79234 -0.72817 -0.69541 -0.68819 -0.64466 -0.63211 -0.59958 -0.57520 -0.55115 -0.49201 -0.48540 -0.46899 -0.44533 -0.44301 -0.42966 -0.41883 -0.39587 -0.38891 -0.38447 -0.37617 -0.36432 -0.36112 -0.35521 -0.34744 -0.34281 -0.32623 -0.31977 -0.31228 -0.30539 -0.30194 -0.25705 -0.25495 -0.23994 -0.21712 -0.21696</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.08261 -0.01963 -0.01876 0.02969 0.04034 0.05491 0.06325 0.06732 0.07485 0.08228 0.08558 0.09476 0.10853 0.11498 0.12005 0.12546 0.13833 0.14752 0.14900 0.15649 0.16304 0.17814 0.18143 0.19114 0.20023 0.20927 0.21180 0.22151 0.23243 0.23363 0.24983 0.26183 0.26975 0.29718 0.30351 0.31580 0.32546 0.33141 0.34988 0.35441 0.36023 0.38036 0.38855 0.39718 0.39945 0.42219 0.42423 0.43217 0.45785 0.47534 0.47962 0.49646 0.50987 0.52314 0.57195 0.57494 0.58072 0.60083 0.62282 0.64275 0.68244 0.70084 0.70688 0.79943 0.83497 0.84856 0.86811 0.88339 0.89580 0.91772 0.93258 0.94374 0.94839 0.98301 0.98545 0.99241 1.01121 1.02150 1.04868 1.06883 1.07641 1.08756 1.11131 1.12124 1.13174 1.17629 1.19992 1.21417 1.22598 1.24577 1.28835 1.32695 1.43490 1.60674 1.62862 1.90268 4.60851 4.61065 4.61575 5.12001 5.12023 5.23443 6.14921 7.30009 22.44483 22.52607 22.55435 22.56974 22.61261 22.63090 22.63909 22.65426 41.45347 41.46612 41.61866 166.48917 191.48079</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-88.06839 -76.51160 -18.79873 -18.79851 -18.79752 -9.98672 -9.97660 -9.97639 -9.96076 -9.93228 -9.92214 -9.90811 -9.90417 -7.66915 -6.48108 -5.69656 -5.68109 -5.68106 -4.69730 -4.69719 -4.69716 -0.99047 -0.93127 -0.92957 -0.79234 -0.72817 -0.69541 -0.68819 -0.64466 -0.63211 -0.59958 -0.57520 -0.55115 -0.49201 -0.48540 -0.46899 -0.44533 -0.44301 -0.42966 -0.41883 -0.39587 -0.38891 -0.38447 -0.37617 -0.36432 -0.36112 -0.35521 -0.34744 -0.34281 -0.32623 -0.31977 -0.31228 -0.30539 -0.30194 -0.25705 -0.25495 -0.23994 -0.21712 -0.21696 -0.08261 -0.01963 -0.01876 0.02969 0.04034 0.05491 0.06325 0.06732 0.07485 0.08228 0.08558 0.09476 0.10853 0.11498 0.12005 0.12546 0.13833 0.14752 0.14900 0.15649 0.16304 0.17814 0.18143 0.19114 0.20023 0.20927 0.21180 0.22151 0.23243 0.23363 0.24983 0.26183 0.26975 0.29718 0.30351 0.31580 0.32546 0.33141 0.34988 0.35441 0.36023 0.38036 0.38855 0.39718 0.39945 0.42219 0.42423 0.43217 0.45785 0.47534 0.47962 0.49646 0.50987 0.52314 0.57195 0.57494 0.58072 0.60083 0.62282 0.64275 0.68244 0.70084 0.70688 0.79943 0.83497 0.84856 0.86811 0.88339 0.89580 0.91772 0.93258 0.94374 0.94839 0.98301 0.98545 0.99241 1.01121 1.02150 1.04868 1.06883 1.07641 1.08756 1.11131 1.12124 1.13174 1.17629 1.19992 1.21417 1.22598 1.24577 1.28835 1.32695 1.43490 1.60674 1.62862 1.90268 4.60851 4.61065 4.61575 5.12001 5.12023 5.23443 6.14921 7.30009 22.44483 22.52607 22.55435 22.56974 22.61261 22.63090 22.63909 22.65426 41.45347 41.46612 41.61866 166.48917 191.48079</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.301928"
                                 y3="-0.165137"
                                 z3="-0.427434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-2.300083"
                                 y3="-0.182114"
                                 z3="-0.121541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.397827"
                                 y3="1.286944"
                                 z3="-0.423522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.717867"
                                 y3="-0.557824"
                                 z3="1.492792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.333631"
                                 y3="-1.314624"
                                 z3="-1.050957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.494171"
                                 y3="-0.201861"
                                 z3="0.310981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.101222"
                                 y3="1.063312"
                                 z3="-0.533663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.020232"
                                 y3="-0.280212"
                                 z3="0.607982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.280214"
                                 y3="-0.162567"
                                 z3="1.663943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.037076"
                                 y3="-1.475617"
                                 z3="-0.464059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.971539"
                                 y3="-0.275667"
                                 z3="-0.615779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.705846"
                                 y3="2.39984"
                                 z3="-0.105055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.452077"
                                 y3="-0.285197"
                                 z3="-0.177268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.30677"
                                 y3="0.867852"
                                 z3="-1.604167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.210332"
                                 y3="-1.202834"
                                 z3="1.19549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.292694"
                                 y3="0.564469"
                                 z3="1.272297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.122798"
                                 y3="-0.903592"
                                 z3="2.375261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.251394"
                                 y3="0.843895"
                                 z3="2.119857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.677003"
                                 y3="-1.67752"
                                 z3="-1.337492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.026215"
                                 y3="-2.356044"
                                 z3="0.206151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.78152"
                                 y3="0.613883"
                                 z3="-1.246674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.778367"
                                 y3="-1.158821"
                                 z3="-1.254438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.23062"
                                 y3="3.207036"
                                 z3="-0.68744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.526397"
                                 y3="2.606325"
                                 z3="0.964007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.792215"
                                 y3="2.428622"
                                 z3="-0.297541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.693791"
                                 y3="0.607608"
                                 z3="0.429558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.67919"
                                 y3="-1.177941"
                                 z3="0.435117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.129169"
                                 y3="-0.294013"
                                 z3="-1.049803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" 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="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C8H15O3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.1225609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,8,9,10,7,6,4,5,3,2,1/E:(5,6)(9,10)/CRV:12.4,13.1/rA:28S1P4OOOCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s8;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.025152 0.000000 3.246899 1.750254 0.000000 3.243276 1.756760 2.679151 0.000000 3.243592 1.755113 2.676929 2.681613 0.000000 4.852749 2.827600 2.517080 2.533082 2.536529 0.000000 4.572537 2.736274 1.519635 3.169178 2.825062 1.571144 0.000000 6.407420 4.382573 3.899116 3.851408 3.882073 1.556667 2.605956 0.000000 4.532995 2.695961 2.776265 1.500789 3.131710 1.559398 2.545141 2.533959 0.000000 4.532732 2.693099 3.113251 2.784141 1.499736 1.559512 2.540693 2.551700 2.520549 0.000000 7.276744 5.295566 4.644359 5.149390 4.450090 2.646069 3.168332 1.550031 3.972886 3.173952 0.000000 5.635675 3.962621 2.401125 4.144307 4.341825 2.643245 1.528261 3.068991 3.266129 3.949089 3.542957 0.000000 8.758401 6.753176 6.062478 6.397784 5.941167 3.988778 4.568964 2.555486 5.079338 4.581656 1.544142 4.609651 0.000000 4.867429 3.177466 2.115470 3.965207 2.785706 2.201635 1.107445 3.024501 3.476616 2.620005 3.063583 2.180272 4.533114 0.000000 6.791187 4.808356 4.673222 3.991889 4.197463 2.174744 3.545946 1.110196 2.739420 2.748009 2.172503 4.115113 2.784231 3.968547 0.000000 6.849120 4.857342 4.125253 4.170463 4.698801 2.178549 2.883207 1.108618 2.702188 3.502099 2.175199 2.789941 2.736075 3.508558 1.770887 0.000000 5.289482 3.553154 3.865738 2.070352 3.745545 2.211695 3.511554 2.666858 1.103409 2.897637 4.178029 4.171879 5.063642 4.359783 2.416444 2.842565 0.000000 4.890159 3.205259 2.824779 2.123339 3.985537 2.218447 2.685824 2.951214 1.105284 3.484247 4.373148 2.878803 5.354836 3.765697 3.332214 2.696075 1.805260 0.000000 5.282543 3.546522 3.732065 3.872936 2.063115 2.220013 2.913730 2.746198 3.495706 1.101433 2.784054 4.259648 4.187584 2.585944 2.998737 3.801048 3.832837 4.378666 0.000000 4.892272 3.200784 3.961785 2.816179 2.124632 2.206915 3.499277 2.906312 2.651489 1.106549 3.698441 4.814268 4.901394 3.708027 2.660648 3.847464 2.612275 3.738843 1.807416 0.000000 7.173092 5.265189 4.312485 5.396486 4.548836 2.885081 2.809692 2.195157 4.295204 3.537014 1.106994 2.966708 2.177782 2.513302 3.096915 2.566439 4.742356 4.537070 3.112518 4.303820 0.000000 7.197355 5.294154 4.910477 5.303263 4.119977 2.929822 3.553097 2.194387 4.343315 2.870494 1.106870 4.275570 2.173664 3.215355 2.515303 3.096772 4.504653 4.957438 2.166028 3.337814 1.772724 0.000000 5.655364 4.267439 2.531452 4.766989 4.798379 3.561865 2.153124 4.128163 4.140552 4.691972 4.432493 1.102986 5.502424 2.513557 5.187643 3.882767 5.127282 3.701039 4.947799 5.638097 3.680255 5.086572 0.000000 5.738451 4.116162 2.714524 3.915121 4.784728 2.883295 2.191957 3.269616 2.967708 4.352133 4.096379 1.103509 5.007432 3.109026 4.171200 2.717356 3.804477 2.246576 4.865276 5.044762 3.733968 4.916218 1.782025 0.000000 6.624427 4.857347 3.390527 4.944172 4.934617 2.995774 2.186157 2.865265 3.854432 4.283845 2.967366 1.103665 3.801861 2.519885 3.948600 2.487959 4.586336 3.539988 4.380137 5.124987 2.274391 3.841601 1.787884 1.795934 0.000000 9.069428 7.059861 6.188461 6.602883 6.497439 4.278564 4.714567 2.822760 5.182432 5.179128 2.199785 4.404726 1.106239 4.842490 3.167320 2.545062 5.192635 5.231424 4.947611 5.533480 2.542946 3.102412 5.284374 4.652707 3.501986 0.000000 9.079110 7.071901 6.613853 6.513491 6.195249 4.299130 5.188404 2.811735 5.209288 4.737758 2.198761 5.373989 1.106159 5.240420 2.583417 3.071193 4.959852 5.588991 4.405590 4.805260 3.104868 2.543244 6.346490 5.643233 4.677468 1.785617 0.000000 9.452488 7.487855 6.744874 7.308645 6.542892 4.831504 5.233448 3.523341 6.053356 5.260104 2.200927 5.264520 1.104468 4.991270 3.793007 3.764935 6.096425 6.347601 4.671042 5.645310 2.524775 2.513173 6.031951 5.801112 4.371945 1.786332 1.785720 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4572582 0.3530042 0.3351129</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= 168 168 170 170 170 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="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= 6786 NPrTT= 32701 LenC2= 6277 LenP2D= 20514.</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= 176 RedAO= T EigKep= 2.68D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 168 168 168 169 169 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">-1277.59153272585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.64501511465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053482388808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.95466677200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309651657348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.95754907715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002882305143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96778248251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010233405363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96894045894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001157976429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96901970967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079250732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96903053895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010829282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96903123072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000691769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96911392206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082691335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96911431516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000393107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96911426265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96911435158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96911436172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96911436204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96911436209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96911436208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1277.96911436</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.273250026235e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.272588223499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.592177432841e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   939524096 MDV=   818096775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096775 LenY=   818065358</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=  15576 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">3.29430851e+00 1.30012752e-01 3.73458457e-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 15 8 8 8 6 6 6 6 6 6 6 6 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">-0.000031696 -0.000028202 -0.000030222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301077 -0.000063973 -0.000292867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611873 0.000098552 0.001070549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758992 -0.000516093 -0.000437798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000601352 0.000473125 -0.000412053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000583232 0.000448841 0.000009484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185724 0.000137784 0.000774641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000479849 -0.000114957 -0.000255671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000767688 0.001672463 -0.002843330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339488 0.001157371 0.002554905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056730 -0.000824362 0.001926956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005666892 -0.000513615 -0.005759228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003715439 -0.000396880 0.003799557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228659 -0.000531780 -0.001613511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000105239 -0.000204687 -0.000037455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006572 0.000306961 0.000429466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001284529 -0.003057364 0.002346705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000358131 0.001982941 0.000733735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002048915 -0.000403182 -0.003209857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121885 -0.001000697 0.001033391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000409520 0.002080309 -0.001402224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287114 -0.000935270 -0.000617537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000516215 -0.001513067 0.000642420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002081457 0.000954797 0.006075869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007852797 0.000466584 -0.000734056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134263 0.001233725 0.000874378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003407 -0.000624013 0.000637928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003944403 -0.000285311 -0.005264176</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.007852797</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001974259</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97077982517</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97080769209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027866922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97079619666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011495433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97079476186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001434796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97079692405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002162190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97079695426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97079697828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97079697906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97079697919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97079697919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97079697919</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">-1277.97079698</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.273170916680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.274639616335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.593291356544e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   939524096 MDV=   818096775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096775 LenY=   818065358</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-88.070755 -76.510677 -18.799999 -18.799809 -18.798858 -9.985152 -9.975387 -9.974885 -9.956999 -9.930008 -9.920937 -9.909832 -9.904261 -7.671508 -6.480319 -5.698804 -5.683508 -5.683487 -4.696605 -4.696356 -4.696344 -0.991292 -0.930617 -0.928825 -0.788738 -0.726335 -0.693523 -0.687963 -0.640808 -0.630761 -0.597176 -0.571523 -0.549193 -0.490098 -0.484912 -0.469178 -0.446611 -0.441867 -0.429434 -0.413475 -0.393868 -0.386599 -0.380815 -0.373241 -0.363039 -0.359600 -0.352175 -0.348770 -0.339864 -0.323600 -0.318993 -0.312377 -0.306024 -0.301801 -0.256114 -0.254145 -0.246104 -0.219179 -0.219083 -0.083775 -0.024206 -0.023392 0.031057 0.042097 0.055790 0.060085 0.069361 0.075048 0.085045 0.089144 0.095274 0.106975 0.114289 0.120739 0.126183 0.132982 0.146427 0.147226 0.157897 0.161574 0.179517 0.183258 0.184351 0.198273 0.207853 0.214815 0.220613 0.235271 0.250699 0.255090 0.264563 0.276389 0.296541 0.303322 0.311904 0.316996 0.328928 0.350260 0.355342 0.366728 0.376929 0.392895 0.395330 0.400770 0.424596 0.428184 0.433451 0.450321 0.467822 0.474489 0.497400 0.507750 0.511498 0.574938 0.579858 0.586800 0.610417 0.622248 0.638879 0.686711 0.709478 0.723759 0.800195 0.823887 0.844198 0.860119 0.873860 0.877969 0.906739 0.918551 0.937437 0.949735 0.981963 0.988086 1.016165 1.028759 1.034046 1.058966 1.070827 1.076523 1.098087 1.107488 1.118134 1.144385 1.179985 1.194757 1.217414 1.238854 1.249055 1.282000 1.328353 1.443351 1.577821 1.606912 1.905043 4.614314 4.617764 4.627145 5.117966 5.118177 5.237638 6.222664 7.296691 22.442639 22.526559 22.550248 22.566088 22.613988 22.628971 22.640881 22.660687 41.444960 41.457594 41.617379 166.564646 191.478019</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">121.096181 106.132935 29.117212 29.117333 29.117144 15.960062 15.958213 15.958169 15.957905 15.957300 15.958475 15.955541 15.957483 18.392638 15.608873 17.446696 17.470405 17.470433 14.669514 14.678132 14.678164 2.314612 2.692196 2.675487 1.494396 1.504969 1.534919 2.164341 1.641701 1.645379 1.563967 1.819798 1.538592 1.362820 1.467720 1.772222 1.390700 1.091305 1.441586 1.306067 1.248944 1.223123 1.442418 1.338795 1.565454 1.393682 1.459351 1.848964 1.344825 1.562751 1.459038 1.766871 1.831573 1.594664 2.195745 2.161573 2.375602 1.845273 1.845225 3.197727 2.549871 2.559578 2.013220 1.662528 2.093156 1.894528 1.572056 1.811046 1.396998 1.334800 1.369741 1.347705 1.263119 1.010781 1.318775 1.199336 1.194383 1.436838 1.218620 0.965596 1.432000 1.417207 1.506958 1.431699 1.443192 1.436157 1.601733 1.213373 1.536805 1.435519 1.495597 1.636366 1.631692 1.683116 1.749849 1.816588 1.906808 2.178124 1.875975 1.995030 1.886195 2.231200 2.213792 2.016011 2.323104 2.507334 2.250394 2.007426 2.253158 2.287430 2.156481 1.916184 2.214472 2.334635 2.603028 2.272795 2.256789 2.608370 1.968419 2.695064 2.684930 2.622086 2.607580 2.749088 2.957377 2.936319 2.819128 2.990317 2.957542 2.917029 3.014518 3.143462 3.036873 2.980777 2.849170 2.739162 2.840155 2.795593 2.655918 2.782860 2.710956 2.910214 2.720991 2.742759 2.679239 2.788760 2.734134 3.196890 2.819783 2.889362 2.992255 2.927310 4.813034 4.847313 5.619149 11.474757 11.508872 12.189565 13.818701 13.818431 13.595393 25.269759 29.462824 57.413669 57.410146 57.402786 57.398102 57.400377 57.386300 57.385801 57.378896 105.848888 105.847816 105.837512 431.409296 494.984141</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.273170916680D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1543.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-12T11:38:16.000+01:00</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 P O O O C C C C C C C C 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">-0.155546 0.883524 -0.471486 -0.433302 -0.436949 0.031402 0.054031 -0.433640 -0.283671 -0.284151 -0.390635 -0.731783 -0.690523 0.235504 0.203198 0.213067 0.221867 0.221353 0.235058 0.223478 0.211571 0.211212 0.256528 0.232247 0.220614 0.212412 0.214195 0.230423</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="54">-9.98515 -9.97539 -9.97488 -9.95700 -9.93001 -9.92094 -9.90983 -9.90426 -7.67151 -6.48032 -5.69880 -5.68351 -5.68349 -4.69660 -4.69636 -4.69634 -0.99129 -0.93062 -0.92883 -0.78874 -0.72633 -0.69352 -0.68796 -0.64081 -0.63076 -0.59718 -0.57152 -0.54919 -0.49010 -0.48491 -0.46918 -0.44661 -0.44187 -0.42943 -0.41347 -0.39387 -0.38660 -0.38081 -0.37324 -0.36304 -0.35960 -0.35218 -0.34877 -0.33986 -0.32360 -0.31899 -0.31238 -0.30602 -0.30180 -0.25611 -0.25414 -0.24610 -0.21918 -0.21908</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.08378 -0.02421 -0.02339 0.03106 0.04210 0.05579 0.06009 0.06936 0.07505 0.08504 0.08914 0.09527 0.10697 0.11429 0.12074 0.12618 0.13298 0.14643 0.14723 0.15790 0.16157 0.17952 0.18326 0.18435 0.19827 0.20785 0.21482 0.22061 0.23527 0.25070 0.25509 0.26456 0.27639 0.29654 0.30332 0.31190 0.31700 0.32893 0.35026 0.35534 0.36673 0.37693 0.39290 0.39533 0.40077 0.42460 0.42818 0.43345 0.45032 0.46782 0.47449 0.49740 0.50775 0.51150 0.57494 0.57986 0.58680 0.61042 0.62225 0.63888 0.68671 0.70948 0.72376 0.80019 0.82389 0.84420 0.86012 0.87386 0.87797 0.90674 0.91855 0.93744 0.94973 0.98196 0.98809 1.01617 1.02876 1.03405 1.05897 1.07083 1.07652 1.09809 1.10749 1.11813 1.14438 1.17999 1.19476 1.21741 1.23885 1.24905 1.28200 1.32835 1.44335 1.57782 1.60691 1.90504 4.61431 4.61776 4.62714 5.11797 5.11818 5.23764 6.22266 7.29669 22.44264 22.52656 22.55025 22.56609 22.61399 22.62897 22.64088 22.66069 41.44496 41.45759 41.61738 166.56465 191.47802</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-88.07075 -76.51068 -18.80000 -18.79981 -18.79886 -9.98515 -9.97539 -9.97488 -9.95700 -9.93001 -9.92094 -9.90983 -9.90426 -7.67151 -6.48032 -5.69880 -5.68351 -5.68349 -4.69660 -4.69636 -4.69634 -0.99129 -0.93062 -0.92883 -0.78874 -0.72633 -0.69352 -0.68796 -0.64081 -0.63076 -0.59718 -0.57152 -0.54919 -0.49010 -0.48491 -0.46918 -0.44661 -0.44187 -0.42943 -0.41347 -0.39387 -0.38660 -0.38081 -0.37324 -0.36304 -0.35960 -0.35218 -0.34877 -0.33986 -0.32360 -0.31899 -0.31238 -0.30602 -0.30180 -0.25611 -0.25414 -0.24610 -0.21918 -0.21908 -0.08378 -0.02421 -0.02339 0.03106 0.04210 0.05579 0.06009 0.06936 0.07505 0.08504 0.08914 0.09527 0.10697 0.11429 0.12074 0.12618 0.13298 0.14643 0.14723 0.15790 0.16157 0.17952 0.18326 0.18435 0.19827 0.20785 0.21482 0.22061 0.23527 0.25070 0.25509 0.26456 0.27639 0.29654 0.30332 0.31190 0.31700 0.32893 0.35026 0.35534 0.36673 0.37693 0.39290 0.39533 0.40077 0.42460 0.42818 0.43345 0.45032 0.46782 0.47449 0.49740 0.50775 0.51150 0.57494 0.57986 0.58680 0.61042 0.62225 0.63888 0.68671 0.70948 0.72376 0.80019 0.82389 0.84420 0.86012 0.87386 0.87797 0.90674 0.91855 0.93744 0.94973 0.98196 0.98809 1.01617 1.02876 1.03405 1.05897 1.07083 1.07652 1.09809 1.10749 1.11813 1.14438 1.17999 1.19476 1.21741 1.23885 1.24905 1.28200 1.32835 1.44335 1.57782 1.60691 1.90504 4.61431 4.61776 4.62714 5.11797 5.11818 5.23764 6.22266 7.29669 22.44264 22.52656 22.55025 22.56609 22.61399 22.62897 22.64088 22.66069 41.44496 41.45759 41.61738 166.56465 191.47802</array>
                        <matrix cols="176"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                rows="176">0.74116 1.22718 0.97925 1.00828 1.10087 0.90534 1.78251 1.80533 1.80484 0.21402 0.21045 0.21053 0.49145 0.77718 0.77094 0.33703 0.90176 0.88967 0.74237 1.22713 0.95596 1.02456 1.05590 0.44575 1.83264 1.82676 1.82686 0.16190 0.16662 0.16651 0.62583 0.51110 0.51359 0.32526 0.35814 0.35571 1.13255 0.85917 0.94878 0.97098 0.96748 1.09394 1.30244 0.27826 0.40991 0.50557 1.13254 0.85919 0.95077 0.95034 1.01408 1.27380 1.07941 0.30167 0.49166 0.37407 1.13254 0.85919 0.95124 0.94825 0.99121 1.20341 1.17328 0.28176 0.44217 0.44703 1.17434 0.81393 0.71892 0.53216 0.87598 0.85217 0.85266 0.16401 -0.00581 -0.05949 1.17453 0.81396 0.74517 0.56329 0.66195 0.90061 0.94829 0.00534 0.01079 0.15040 1.17430 0.81415 0.71909 0.68579 0.83915 0.92906 0.88771 0.05182 0.18842 0.15328 1.17445 0.81404 0.74190 0.64590 0.68967 0.96722 0.91019 0.05287 0.21791 0.10340 1.17445 0.81405 0.74202 0.64251 0.71676 0.91885 0.93360 0.06469 0.12013 0.18380 1.17428 0.81427 0.72259 0.61873 0.85715 0.92334 0.87588 0.05668 0.20149 0.13716 1.17420 0.81429 0.72486 0.70367 0.92011 0.87600 0.92980 0.19807 0.15492 0.22851 1.17425 0.81436 0.72415 0.69292 0.86584 0.92030 0.91673 0.13570 0.22268 0.21976 0.51602 0.23104 0.51155 0.28607 0.51247 0.27511 0.51315 0.25760 0.51333 0.25663 0.51510 0.24750 0.51244 0.25371 0.51611 0.27346 0.51536 0.27964 0.50594 0.23812 0.50988 0.26587 0.50983 0.27196 0.51034 0.27766 0.51027 0.27621 0.51041 0.26311</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 P O O O C C C C C C C C 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">-0.157798 0.877426 -0.469077 -0.427524 -0.430070 0.081136 0.025669 -0.442762 -0.317556 -0.310845 -0.381567 -0.724433 -0.686688 0.252939 0.202376 0.212416 0.229252 0.230041 0.237398 0.233854 0.210422 0.204999 0.255942 0.224249 0.218206 0.212000 0.213522 0.226476</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.14177477e+00 1.60534533e-01 3.75207080e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.9856 0.4080 0.9537</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0527</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.3511 -94.0884 -95.6534</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6812 -1.0101 -0.5629</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.6535 5.6093 4.0442 -1.6812 -1.0101 -0.5629</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">185.3780 6.5171 10.2410 54.7761 4.5108 0.3997 55.2125 6.9123 6.9968 -0.3929</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3829.6705 -662.9086 -459.5545 -53.9758 -50.7695 -46.2742 -7.0050 -33.9387 2.8814 -749.9012 -716.9481 -187.4555 3.8483 -17.9850 -27.1206</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">-1277.970797</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.116E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.939E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.1771132,4.1703478,3.0067655,-1.2499033,-0.751001,-0.4185371</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H15O3P1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.1417748 0.1605345 0.3752071</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="-4.30192768"
                        y3="-0.16513666"
                        z3="-0.42743404">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005581 0.000001614 0.000020395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011673 0.000005110 0.000012828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013070 -0.000028496 0.000014165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012010 0.000004157 0.000001717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000014755 -0.000008046 0.000037604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008398 -0.000080819 -0.000005020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022697 0.000026850 -0.000006454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025512 0.000007863 0.000046039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024187 -0.000005262 -0.000051341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016088 0.000064123 0.000035362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004798 0.000005148 -0.000012261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000079451 -0.000004756 -0.000061799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000043681 0.000017805 0.000046036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006013 -0.000010089 -0.000021500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009602 0.000000013 -0.000017704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008720 0.000006330 0.000007638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000033424 -0.000020915 0.000036476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009445 0.000022283 0.000011307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000058929 0.000004238 -0.000027465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002861 -0.000018696 0.000000036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010889 0.000038504 -0.000019173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000021036 -0.000024795 -0.000007520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002619 -0.000010859 0.000006080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007593 0.000018636 0.000058071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000101839 -0.000015660 -0.000032049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007225 0.000019547 -0.000007278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003462 -0.000005845 0.000000735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000039811 -0.000007985 -0.000064924</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="-2.30008281"
                        y3="-0.18211394"
                        z3="-0.12154126"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.39782687"
                        y3="1.2869435"
                        z3="-0.42352152"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.71786749"
                        y3="-0.55782362"
                        z3="1.49279245"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.33363103"
                        y3="-1.3146241"
                        z3="-1.05095745"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.49417116"
                        y3="-0.20186141"
                        z3="0.31098079"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.10122216"
                        y3="1.06331189"
                        z3="-0.53366271"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.02023226"
                        y3="-0.28021154"
                        z3="0.60798219"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.28021392"
                        y3="-0.16256673"
                        z3="1.66394288"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03707637"
                        y3="-1.47561715"
                        z3="-0.46405944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.97153909"
                        y3="-0.27566736"
                        z3="-0.61577866"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7058462"
                        y3="2.39983989"
                        z3="-0.10505495"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.45207658"
                        y3="-0.28519731"
                        z3="-0.17726839"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.30677032"
                        y3="0.86785202"
                        z3="-1.60416708"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.21033205"
                        y3="-1.20283392"
                        z3="1.19549001"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.29269363"
                        y3="0.5644686"
                        z3="1.2722974"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.12279837"
                        y3="-0.90359197"
                        z3="2.37526079"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.25139395"
                        y3="0.84389517"
                        z3="2.11985685"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.67700307"
                        y3="-1.67752022"
                        z3="-1.3374917"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.02621535"
                        y3="-2.35604352"
                        z3="0.20615131"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.78151975"
                        y3="0.61388283"
                        z3="-1.24667419"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.77836723"
                        y3="-1.15882143"
                        z3="-1.25443782"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.23061996"
                        y3="3.20703611"
                        z3="-0.68743974"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.52639656"
                        y3="2.60632466"
                        z3="0.96400714"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.7922152"
                        y3="2.42862234"
                        z3="-0.29754132"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6937908"
                        y3="0.60760761"
                        z3="0.42955764"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.67918983"
                        y3="-1.17794068"
                        z3="0.4351171"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.1291688"
                        y3="-0.29401307"
                        z3="-1.04980329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" 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="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.1225609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,8,9,10,7,6,4,5,3,2,1/E:(5,6)(9,10)/CRV:12.4,13.1/rA:28S1P4OOOCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s8;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180076</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Dec-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(C8H15O3PS)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="-4.30193"
                        y3="-0.16514"
                        z3="-0.42743"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-2.30008"
                        y3="-0.18211"
                        z3="-0.12154"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.39783"
                        y3="1.28694"
                        z3="-0.42352"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.71787"
                        y3="-0.55782"
                        z3="1.49279"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.33363"
                        y3="-1.31462"
                        z3="-1.05096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.49417"
                        y3="-0.20186"
                        z3="0.31098"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.10122"
                        y3="1.06331"
                        z3="-0.53366"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.02023"
                        y3="-0.28021"
                        z3="0.60798"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.28021"
                        y3="-0.16257"
                        z3="1.66394"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03708"
                        y3="-1.47562"
                        z3="-0.46406"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.97154"
                        y3="-0.27567"
                        z3="-0.61578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.70585"
                        y3="2.39984"
                        z3="-0.10506"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.45208"
                        y3="-0.2852"
                        z3="-0.17727"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.30677"
                        y3="0.86785"
                        z3="-1.60417"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.21033"
                        y3="-1.20283"
                        z3="1.19549"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.29269"
                        y3="0.56447"
                        z3="1.2723"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1228"
                        y3="-0.90359"
                        z3="2.37526"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.25139"
                        y3="0.8439"
                        z3="2.11986"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.6770"
                        y3="-1.67752"
                        z3="-1.33749"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.02622"
                        y3="-2.35604"
                        z3="0.20615"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.78152"
                        y3="0.61388"
                        z3="-1.24667"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.77837"
                        y3="-1.15882"
                        z3="-1.25444"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.23062"
                        y3="3.20704"
                        z3="-0.68744"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5264"
                        y3="2.60633"
                        z3="0.96401"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.79222"
                        y3="2.42862"
                        z3="-0.29754"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.69379"
                        y3="0.60761"
                        z3="0.42956"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.67919"
                        y3="-1.17794"
                        z3="0.43512"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.12917"
                        y3="-0.29401"
                        z3="-1.0498"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" 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="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C8H15O3PS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.1225609999999</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/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,8,9,10,7,6,4,5,3,2,1/E:(5,6)(9,10)/CRV:12.4,13.1/rA:28S1P4OOOCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s8;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-469.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=000180076-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">000180076</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 31 16 16 16 12 12 12 12 12 12 12 12 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 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 1 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</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">0.000161 0.000051 0.024423 0.006828</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">-1.892980e-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">1130.2065293680</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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="-4.301928"
                                 y3="-0.165137"
                                 z3="-0.427434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-2.300083"
                                 y3="-0.182114"
                                 z3="-0.121541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.397827"
                                 y3="1.286944"
                                 z3="-0.423522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.717867"
                                 y3="-0.557824"
                                 z3="1.492792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.333631"
                                 y3="-1.314624"
                                 z3="-1.050957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.494171"
                                 y3="-0.201861"
                                 z3="0.310981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.101222"
                                 y3="1.063312"
                                 z3="-0.533663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.020232"
                                 y3="-0.280212"
                                 z3="0.607982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.280214"
                                 y3="-0.162567"
                                 z3="1.663943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.037076"
                                 y3="-1.475617"
                                 z3="-0.464059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.971539"
                                 y3="-0.275667"
                                 z3="-0.615779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.705846"
                                 y3="2.39984"
                                 z3="-0.105055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.452077"
                                 y3="-0.285197"
                                 z3="-0.177268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.30677"
                                 y3="0.867852"
                                 z3="-1.604167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.210332"
                                 y3="-1.202834"
                                 z3="1.19549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.292694"
                                 y3="0.564469"
                                 z3="1.272297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.122798"
                                 y3="-0.903592"
                                 z3="2.375261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.251394"
                                 y3="0.843895"
                                 z3="2.119857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.677003"
                                 y3="-1.67752"
                                 z3="-1.337492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.026215"
                                 y3="-2.356044"
                                 z3="0.206151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.78152"
                                 y3="0.613883"
                                 z3="-1.246674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.778367"
                                 y3="-1.158821"
                                 z3="-1.254438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.23062"
                                 y3="3.207036"
                                 z3="-0.68744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.526397"
                                 y3="2.606325"
                                 z3="0.964007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.792215"
                                 y3="2.428622"
                                 z3="-0.297541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.693791"
                                 y3="0.607608"
                                 z3="0.429558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.67919"
                                 y3="-1.177941"
                                 z3="0.435117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.129169"
                                 y3="-0.294013"
                                 z3="-1.049803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" 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="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C8H15O3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.1225609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,8,9,10,7,6,4,5,3,2,1/E:(5,6)(9,10)/CRV:12.4,13.1/rA:28S1P4OOOCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s8;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.025152 0.000000 3.246900 1.750254 0.000000 3.243276 1.756760 2.679152 0.000000 3.243592 1.755113 2.676930 2.681612 0.000000 4.852749 2.827600 2.517080 2.533081 2.536528 0.000000 4.572538 2.736274 1.519635 3.169178 2.825062 1.571145 0.000000 6.407420 4.382573 3.899116 3.851408 3.882072 1.556667 2.605957 0.000000 4.532995 2.695961 2.776266 1.500789 3.131710 1.559398 2.545141 2.533959 0.000000 4.532732 2.693099 3.113251 2.784140 1.499735 1.559512 2.540693 2.551700 2.520549 0.000000 7.276745 5.295566 4.644359 5.149390 4.450090 2.646069 3.168332 1.550031 3.972886 3.173952 0.000000 5.635675 3.962621 2.401124 4.144306 4.341824 2.643244 1.528261 3.068992 3.266129 3.949089 3.542957 0.000000 8.758402 6.753177 6.062478 6.397784 5.941167 3.988778 4.568964 2.555487 5.079338 4.581657 1.544142 4.609651 0.000000 4.867429 3.177466 2.115470 3.965206 2.785706 2.201635 1.107445 3.024501 3.476616 2.620005 3.063583 2.180272 4.533115 0.000000 6.791188 4.808356 4.673222 3.991888 4.197463 2.174744 3.545946 1.110196 2.739420 2.748009 2.172503 4.115113 2.784231 3.968547 0.000000 6.849120 4.857342 4.125254 4.170463 4.698801 2.178549 2.883207 1.108619 2.702189 3.502099 2.175199 2.789941 2.736075 3.508558 1.770888 0.000000 5.289482 3.553154 3.865739 2.070351 3.745544 2.211695 3.511555 2.666858 1.103408 2.897637 4.178030 4.171879 5.063642 4.359783 2.416444 2.842566 0.000000 4.890160 3.205259 2.824779 2.123339 3.985537 2.218447 2.685824 2.951215 1.105285 3.484246 4.373148 2.878803 5.354836 3.765697 3.332214 2.696075 1.805259 0.000000 5.282543 3.546522 3.732065 3.872935 2.063115 2.220014 2.913730 2.746198 3.495706 1.101434 2.784054 4.259648 4.187585 2.585944 2.998737 3.801049 3.832837 4.378666 0.000000 4.892272 3.200784 3.961786 2.816179 2.124631 2.206916 3.499278 2.906312 2.651490 1.106549 3.698442 4.814268 4.901395 3.708027 2.660649 3.847465 2.612275 3.738843 1.807416 0.000000 7.173093 5.265190 4.312486 5.396485 4.548836 2.885081 2.809692 2.195157 4.295204 3.537014 1.106994 2.966708 2.177782 2.513302 3.096915 2.566439 4.742357 4.537070 3.112518 4.303821 0.000000 7.197355 5.294154 4.910477 5.303262 4.119977 2.929823 3.553097 2.194386 4.343315 2.870494 1.106870 4.275569 2.173665 3.215355 2.515303 3.096772 4.504654 4.957438 2.166028 3.337814 1.772724 0.000000 5.655364 4.267439 2.531451 4.766989 4.798378 3.561865 2.153124 4.128163 4.140553 4.691972 4.432493 1.102986 5.502424 2.513557 5.187643 3.882767 5.127282 3.701039 4.947799 5.638098 3.680255 5.086571 0.000000 5.738452 4.116163 2.714524 3.915121 4.784728 2.883295 2.191958 3.269617 2.967709 4.352133 4.096379 1.103509 5.007432 3.109026 4.171201 2.717356 3.804477 2.246577 4.865276 5.044763 3.733968 4.916217 1.782026 0.000000 6.624427 4.857347 3.390526 4.944171 4.934616 2.995773 2.186157 2.865265 3.854431 4.283844 2.967366 1.103665 3.801861 2.519885 3.948599 2.487958 4.586336 3.539987 4.380137 5.124987 2.274391 3.841601 1.787884 1.795933 0.000000 9.069428 7.059862 6.188461 6.602882 6.497439 4.278564 4.714568 2.822761 5.182432 5.179129 2.199785 4.404726 1.106239 4.842491 3.167321 2.545061 5.192635 5.231424 4.947612 5.533481 2.542946 3.102412 5.284374 4.652707 3.501986 0.000000 9.079110 7.071902 6.613853 6.513491 6.195249 4.299131 5.188404 2.811736 5.209288 4.737758 2.198762 5.373990 1.106159 5.240420 2.583418 3.071193 4.959852 5.588992 4.405590 4.805260 3.104868 2.543244 6.346490 5.643233 4.677468 1.785617 0.000000 9.452489 7.487855 6.744874 7.308645 6.542892 4.831504 5.233448 3.523341 6.053356 5.260104 2.200927 5.264521 1.104468 4.991271 3.793007 3.764934 6.096425 6.347601 4.671043 5.645311 2.524775 2.513173 6.031951 5.801112 4.371945 1.786332 1.785720 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H15O3PS</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="-3.905411"
                                 y3="-0.023257"
                                 z3="-0.328917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-1.899284"
                                 y3="-0.106478"
                                 z3="-0.064772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.962433"
                                 y3="1.348325"
                                 z3="-0.327922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.296707"
                                 y3="-0.560975"
                                 z3="1.521587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.982896"
                                 y3="-1.22736"
                                 z3="-1.05688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.901163"
                                 y3="-0.218914"
                                 z3="0.309623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.527395"
                                 y3="1.088657"
                                 z3="-0.477174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.429897"
                                 y3="-0.350197"
                                 z3="0.572202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.15444"
                                 y3="-0.21185"
                                 z3="1.678592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.393867"
                                 y3="-1.448375"
                                 z3="-0.504719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.357157"
                                 y3="-0.323343"
                                 z3="-0.669597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.177197"
                                 y3="2.390435"
                                 z3="-0.009506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.845045"
                                 y3="-0.390212"
                                 z3="-0.262049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.706709"
                                 y3="0.929919"
                                 z3="-1.558415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.605516"
                                 y3="-1.300007"
                                 z3="1.119519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.738571"
                                 y3="0.460032"
                                 z3="1.263061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.5503"
                                 y3="-0.990904"
                                 z3="2.352298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.220097"
                                 y3="0.774767"
                                 z3="2.172484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.010935"
                                 y3="-1.633063"
                                 z3="-1.39818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.371413"
                                 y3="-2.353842"
                                 z3="0.130951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.17986"
                                 y3="0.595134"
                                 z3="-1.261542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.127151"
                                 y3="-1.175158"
                                 z3="-1.33793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.713498"
                                 y3="3.232475"
                                 z3="-0.550367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.024246"
                                 y3="2.559536"
                                 z3="1.070189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.260027"
                                 y3="2.397312"
                                 z3="-0.222832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.123219"
                                 y3="0.471179"
                                 z3="0.373867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.058968"
                                 y3="-1.312158"
                                 z3="0.310525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.504656"
                                 y3="-0.383076"
                                 z3="-1.147888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" 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="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C8H15O3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.1225609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,8,9,10,7,6,4,5,3,2,1/E:(5,6)(9,10)/CRV:12.4,13.1/rA:28S1P4OOOCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s8;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4572582 0.3530042 0.3351129</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= 6786 NPrTT= 32701 LenC2= 6277 LenP2D= 20514.</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= 176 RedAO= T EigKep= 2.68D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 169 170 170 170 170 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">-1277.59532031974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.64194072800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046620408262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.95659758665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314656858655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.95912152903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002523942379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.96935832656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010236797532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97065721347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001298886910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97078862371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131410239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97079852532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009901607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97081306587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014540554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97081228698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000778894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97081362812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001341143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97081375851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97081376802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97081376860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97081376872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97081376873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.97081376874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1277.97081377</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.273170864924e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.274639541484e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.593291333424e+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=124200142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113938 IEndB=      113938 NGot=   939524096 MDV=   818096483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096483 LenY=   818065066</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=  15576 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= 939523636 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=124094524.</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= 15576 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= 7.93D-15 1.15D-09 XBig12= 2.83D+02 5.95D+00.</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= 7.93D-15 1.15D-09 XBig12= 1.39D+02 2.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.93D-15 1.15D-09 XBig12= 1.21D+00 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.93D-15 1.15D-09 XBig12= 9.00D-04 6.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 7.93D-15 1.15D-09 XBig12= 2.12D-07 5.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.93D-15 1.15D-09 XBig12= 1.08D-11 6.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.93D-15 1.15D-09 XBig12= 2.85D-15 1.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 392 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 132.91 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">192.029 -0.541 106.533 6.018 -0.411 100.169</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">329.659 -4.069 188.040 17.126 -1.068 186.628</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">PT1406S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-12T11:44:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-88.07075 -76.51067 -18.80000 -18.79981 -18.79886 -9.98515 -9.97538 -9.97489 -9.95700 -9.93001 -9.92094 -9.90983 -9.90426 -7.67151 -6.48032 -5.69880 -5.68351 -5.68349 -4.69660 -4.69635 -4.69634 -0.99129 -0.93062 -0.92882 -0.78874 -0.72633 -0.69352 -0.68796 -0.64081 -0.63076 -0.59718 -0.57152 -0.54919 -0.49010 -0.48491 -0.46918 -0.44661 -0.44187 -0.42944 -0.41348 -0.39387 -0.38660 -0.38082 -0.37324 -0.36304 -0.35960 -0.35217 -0.34877 -0.33986 -0.32360 -0.31899 -0.31238 -0.30603 -0.30180 -0.25612 -0.25414 -0.24611 -0.21918 -0.21908</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.08378 -0.02421 -0.02339 0.03106 0.04210 0.05579 0.06008 0.06936 0.07505 0.08504 0.08914 0.09527 0.10697 0.11428 0.12074 0.12618 0.13298 0.14643 0.14723 0.15790 0.16157 0.17952 0.18326 0.18435 0.19827 0.20785 0.21481 0.22061 0.23527 0.25070 0.25509 0.26456 0.27639 0.29654 0.30332 0.31190 0.31700 0.32892 0.35025 0.35534 0.36673 0.37693 0.39290 0.39533 0.40077 0.42460 0.42819 0.43345 0.45032 0.46782 0.47450 0.49739 0.50774 0.51150 0.57494 0.57987 0.58680 0.61044 0.62225 0.63886 0.68671 0.70948 0.72376 0.80020 0.82389 0.84420 0.86012 0.87385 0.87797 0.90673 0.91856 0.93744 0.94973 0.98196 0.98809 1.01616 1.02876 1.03404 1.05897 1.07083 1.07652 1.09808 1.10749 1.11813 1.14439 1.17998 1.19475 1.21741 1.23886 1.24905 1.28200 1.32835 1.44334 1.57782 1.60691 1.90505 4.61430 4.61778 4.62715 5.11797 5.11819 5.23763 6.22267 7.29669 22.44264 22.52656 22.55025 22.56609 22.61399 22.62897 22.64088 22.66068 41.44496 41.45760 41.61738 166.56465 191.47802</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 P O O O C C C C C C C C 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">-0.157826 0.877524 -0.469095 -0.427551 -0.430057 0.081235 0.025596 -0.442895 -0.317637 -0.310892 -0.381504 -0.724401 -0.686687 0.252954 0.202396 0.212449 0.229249 0.230060 0.237411 0.233856 0.210415 0.205002 0.255940 0.224252 0.218212 0.212002 0.213519 0.226475</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S P O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.157826 0.877524 -0.469095 -0.427551 -0.430057 0.081235 0.278549 -0.028050 0.141672 0.160374 0.033913 -0.025998 -0.034691</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.15169359e+00 6.04274216e-02 3.17075498e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92029067e+02 -5.40579305e-01 1.06532879e+02 6.01821943e+00 -4.11004801e-01 1.00169108e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.6070 -8.8766 -0.0026 -0.0017 -0.0014 9.7218 59.9148 88.0616 97.9252</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"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">59.8811 88.0485 97.9181 127.7327 143.1772 157.3580 214.3765 216.9379 224.6286 256.0131 263.9333 273.1964 311.3544 320.5655 348.8081 382.6220 389.4703 404.0856 445.1383 527.0057 562.4658 639.4107 643.0213 661.0662 725.5391 736.6431 762.8518 823.6767 847.5018 879.9901 900.9344 906.6664 926.7241 945.5917 1006.3540 1036.1712 1048.6529 1053.8366 1087.7253 1117.6739 1133.6676 1147.7063 1160.4281 1196.3764 1225.3128 1266.6635 1280.9894 1299.6346 1302.5476 1321.0156 1338.1975 1349.0193 1360.0678 1392.9840 1395.1039 1449.1608 1457.8150 1465.1388 1471.3727 1474.0004 1475.9805 1479.5524 1489.9942 2965.1746 2977.1629 2990.1007 2999.9770 3004.2641 3005.6976 3012.0398 3014.0340 3041.4526 3074.3430 3082.1796 3083.1089 3092.4191 3098.9186 3102.6543</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">2.2815 4.2249 3.3708 3.6986 3.2924 5.0782 1.1178 1.2793 2.5092 3.0605 3.7063 2.1395 8.2466 4.8168 4.7735 3.1389 4.8900 5.0958 4.9089 3.9708 5.7827 7.0259 5.0487 6.6137 5.6665 1.1902 3.3044 4.6726 1.5499 2.8729 3.8747 1.9231 2.0446 3.2912 1.6289 2.4013 1.6373 2.3115 2.0181 2.1404 2.6124 1.6793 1.5392 1.6062 1.4778 1.2318 1.3128 1.1592 1.4033 1.2383 1.3485 1.4234 1.4545 1.2093 1.2297 1.0703 1.0749 1.0718 1.0741 1.0510 1.0438 1.0468 1.0888 1.0604 1.0364 1.0605 1.0372 1.0773 1.0692 1.0802 1.0747 1.1018 1.1016 1.0992 1.1077 1.1040 1.0994 1.0993</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0048 0.0193 0.0190 0.0356 0.0398 0.0741 0.0303 0.0355 0.0746 0.1182 0.1521 0.0941 0.4710 0.2916 0.3422 0.2707 0.4370 0.4902 0.5731 0.6498 1.0779 1.6924 1.2299 1.7029 1.7575 0.3805 1.1330 1.8678 0.6559 1.3108 1.8530 0.9314 1.0345 1.7338 0.9719 1.5190 1.0608 1.5125 1.4068 1.5753 1.9782 1.3033 1.2212 1.3546 1.3072 1.1645 1.2693 1.1536 1.4027 1.2732 1.4228 1.5263 1.5852 1.3825 1.4101 1.3243 1.3459 1.3555 1.3701 1.3454 1.3398 1.3501 1.4241 5.4930 5.4124 5.5866 5.4997 5.7288 5.6914 5.7741 5.7520 6.0050 6.1343 6.1522 6.2036 6.2205 6.2206 6.2351</array>
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                        <array dataType="xsd:double" id="a1.35" size="3">0.000106585 0.000016298 -0.000060345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000016603 -0.000003310 -0.000061062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000008723 0.000079157 0.000014810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000102899 0.000029807 0.000095531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000085242 -0.000040956 -0.000067118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000046236 0.000014224 0.000051971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000005221 0.000019940 -0.000020596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000016873 -0.000004784 -0.000005382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000087522 -0.000013086 -0.000006682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000045550 -0.000028958 0.000034765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000027295 0.000016402 0.000046737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000023656 -0.000029152 -0.000038721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000010078 -0.000016698 -0.000001798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000007251 0.000021967 -0.000020480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000013643 -0.000024445 -0.000027727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000007904 -0.000002748 0.000004981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000013018 0.000066503 0.000065082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000089542 -0.000071672 -0.000037387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000017160 0.000013702 -0.000016010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000015619 -0.000003455 -0.000012412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000044798 -0.000006695 -0.000067683</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="-2.300083"
                        y3="-0.182114"
                        z3="-0.121541"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.397827"
                        y3="1.286944"
                        z3="-0.423522"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.717867"
                        y3="-0.557824"
                        z3="1.492792"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.333631"
                        y3="-1.314624"
                        z3="-1.050957"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.494171"
                        y3="-0.201861"
                        z3="0.310981"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.101222"
                        y3="1.063312"
                        z3="-0.533663"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.020232"
                        y3="-0.280212"
                        z3="0.607982"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.280214"
                        y3="-0.162567"
                        z3="1.663943"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.037076"
                        y3="-1.475617"
                        z3="-0.464059"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.971539"
                        y3="-0.275667"
                        z3="-0.615779"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.705846"
                        y3="2.39984"
                        z3="-0.105055"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.452077"
                        y3="-0.285197"
                        z3="-0.177268"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.30677"
                        y3="0.867852"
                        z3="-1.604167"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.210332"
                        y3="-1.202834"
                        z3="1.19549"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.292694"
                        y3="0.564469"
                        z3="1.272297"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.122798"
                        y3="-0.903592"
                        z3="2.375261"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.251394"
                        y3="0.843895"
                        z3="2.119857"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.677003"
                        y3="-1.67752"
                        z3="-1.337492"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.026215"
                        y3="-2.356044"
                        z3="0.206151"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.78152"
                        y3="0.613883"
                        z3="-1.246674"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.778367"
                        y3="-1.158821"
                        z3="-1.254438"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.23062"
                        y3="3.207036"
                        z3="-0.68744"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.526397"
                        y3="2.606325"
                        z3="0.964007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.792215"
                        y3="2.428622"
                        z3="-0.297541"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.693791"
                        y3="0.607608"
                        z3="0.429558"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.67919"
                        y3="-1.177941"
                        z3="0.435117"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.129169"
                        y3="-0.294013"
                        z3="-1.049803"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" 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="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.1225609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,8,9,10,7,6,4,5,3,2,1/E:(5,6)(9,10)/CRV:12.4,13.1/rA:28S1P4OOOCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s6;s4s6;s5s6;s8;s7;s11;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
