<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000076813</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.1638"
                        y3="-0.5521"
                        z3="1.7228"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.7762"
                        y3="-0.4616"
                        z3="1.2094"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.6307"
                        y3="-0.1215"
                        z3="1.8450"/>
                  <atom elementType="P"
                        id="a4"
                        x3="1.9931"
                        y3="-0.0357"
                        z3="0.7687"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.0714"
                        y3="-0.9033"
                        z3="-0.6136"/>
                  <atom elementType="O" id="a6" x3="1.7269" y3="1.4529" z3="0.1455"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.2531"
                        y3="-0.0843"
                        z3="0.0917"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.7672"
                        y3="0.1042"
                        z3="-0.1933"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1311"
                        y3="-0.0995"
                        z3="0.5408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.1001"
                        y3="0.3915"
                        z3="-1.0794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2980"
                        y3="-2.3020"
                        z3="-0.5671"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6636"
                        y3="2.0451"
                        z3="-0.7392"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3229"
                        y3="-2.8447"
                        z3="-1.9801"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1574"
                        y3="3.4111"
                        z3="-1.1512"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-5.5450"
                        y3="0.4772"
                        z3="0.9875"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.4752"
                        y3="-1.1419"
                        z3="0.2796"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.4816"
                        y3="-0.4655"
                        z3="-1.0839"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.5525"
                        y3="1.1623"
                        z3="-0.3768"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.0530"
                        y3="0.9693"
                        z3="0.3247"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9759"
                        y3="-0.6644"
                        z3="-0.3824"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.8631"
                        y3="-0.1698"
                        z3="-1.9890"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-7.1632"
                        y3="0.2499"
                        z3="-0.8604"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.9332"
                        y3="1.4551"
                        z3="-1.2780"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2550"
                        y3="-2.5073"
                        z3="-0.0795"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4995"
                        y3="-2.7832"
                        z3="0.0053"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.6320"
                        y3="2.1475"
                        z3="-0.2418"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7846"
                        y3="1.4095"
                        z3="-1.6214"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.4959"
                        y3="-3.9245"
                        z3="-1.9814"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.3754"
                        y3="-2.6380"
                        z3="-2.4887"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1108"
                        y3="-2.3595"
                        z3="-2.5657"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.8568"
                        y3="3.8967"
                        z3="-1.8374"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1813"
                        y3="3.3287"
                        z3="-1.6407"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.0202"
                        y3="4.0521"
                        z3="-0.2740"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <formula concise="C 8 H 19 O 2 P 1 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.25316099999992</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/C8H19O2PS3/c1-4-7-13-8-14-11(12,9-5-2)10-6-3/h4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,14,7,11,12,8,9,5,6,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:11.4,12.1/rA:33SSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;s2s7;s1s2;s7;s5;s6;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/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-17461.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=000076813.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000076813</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 32 32 31 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 31.9720718 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">4 9 8 9 4 5 6 11 12 8 10 15 16 17 18 19 20 21 22 23 13 24 25 14 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">2.1268 1.8107 1.8083 1.8123 1.9615 1.6339 1.6356 1.4177 1.418 1.5247 1.5216 1.0968 1.0969 1.0951 1.0951 1.0932 1.0934 1.0948 1.0946 1.0948 1.5138 1.0935 1.094 1.5139 1.0935 1.094 1.0936 1.0951 1.095 1.0935 1.0951 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 8 1 1 1 3 3 5 4 4 8 8 8 10 10 15 2 2 2 7 7 17 1 1 1 2 2 19 7 7 7 21 21 22 5 5 5 13 13 24 6 6 6 14 14 26 11 11 11 28 28 29 12 12 12 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 4 4 4 4 4 4 5 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 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">9 9 3 5 6 5 6 6 11 12 10 15 16 15 16 16 7 17 18 17 18 18 2 19 20 19 20 20 21 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">105.1627 98.5563 117.4714 106.9668 104.5915 113.6395 112.6289 99.7138 120.2514 120.6837 111.0981 110.4107 110.3991 108.6858 108.701 107.4464 110.5128 108.9746 108.9565 109.9901 109.9885 108.3744 111.0008 108.8032 108.6945 109.4577 109.7014 109.1513 111.0161 110.2543 111.0111 108.068 108.3229 108.0611 109.0081 109.8609 109.5399 109.5423 110.0409 108.8381 109.0103 109.8963 109.4829 109.5977 109.9829 108.8602 110.9584 110.5859 110.6183 108.8268 108.8472 106.8907 110.9525 110.5971 110.6129 108.8449 108.8357 106.8842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 9 9 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 10 10 10 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 4 4 9 9 9 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">3 5 6 2 19 20 7 17 18 1 19 20 11 11 11 12 12 12 13 24 25 14 26 27 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">170.866 -59.9999 45.1715 -179.4161 -58.9097 59.846 -179.9965 59.0317 -59.0385 179.8723 59.7543 -59.9863 -71.3801 59.9214 179.9903 -170.5182 60.803 -60.0008 -179.9955 -59.9554 59.5493 179.9969 -59.8723 59.646 179.8419 -59.7922 59.4996 59.1799 179.5458 -61.1624 -59.4847 60.8812 -179.827 60.2632 179.9931 -60.2889 -178.0622 -58.3323 61.3857 -61.407 58.3229 178.0409 -179.9835 -59.1192 59.1047 59.7799 -179.3559 -61.1319 -59.8369 61.0274 179.2514 -179.8821 -58.9914 59.2282 59.8032 -179.3061 -61.0866 -59.8394 61.0514 179.2709</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 44303 LenC2= 8025 LenP2D= 23086.</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= 210 RedAO= T EigKep= 5.57D-03 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 28 out of a maximum of 160</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00137 0.00275 0.00397 0.00480 0.00538 0.00581 0.00619 0.00708 0.01191 0.01361 0.02264 0.02475 0.03769 0.04950 0.04969 0.05316 0.05581 0.05601 0.05616 0.05640 0.05679 0.05704 0.05754 0.05825 0.05842 0.05869 0.07608 0.08131 0.08464 0.09880 0.10774 0.11301 0.11537 0.11754 0.12137 0.12575 0.13528 0.13545 0.13705 0.13865 0.15111 0.15861 0.15979 0.15983 0.16003 0.16008 0.16022 0.16026 0.16103 0.16400 0.16535 0.17570 0.19971 0.20408 0.21658 0.22029 0.22261 0.22436 0.23568 0.24081 0.24813 0.25653 0.25851 0.27587 0.30140 0.30673 0.31051 0.31272 0.32069 0.33975 0.34066 0.34112 0.34233 0.34236 0.34239 0.34255 0.34273 0.34290 0.34298 0.34332 0.34358 0.34383 0.34398 0.34410 0.34419 0.34452 0.34766 0.35577 0.37536 0.41382 0.43430 0.44196 0.45858</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.66937588D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00262554 0.00000390 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000260 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">4.29849 3.63757 3.59253 3.50896 3.90138 3.31121 3.28477 2.81713 2.83001 2.90490 2.92229 2.09088 2.09316 2.08628 2.08611 2.07743 2.07626 2.09055 2.08803 2.08968 2.88391 2.09143 2.09332 2.88230 2.09154 2.08937 2.08955 2.08485 2.08478 2.08961 2.08531 2.08489 1.74979 1.72827 2.05391 1.83557 1.72631 2.02737 2.07801 1.68368 2.05729 2.05029 1.93995 1.90724 1.91998 1.91731 1.91196 1.86594 1.91919 1.88251 1.86068 1.94947 1.94922 1.89945 1.95265 1.87457 1.87417 1.94800 1.87583 1.93794 1.94070 1.93440 1.93820 1.88224 1.88322 1.88276 1.85441 1.90152 1.89966 1.95636 1.94964 1.90064 1.85112 1.89503 1.89386 1.95439 1.95714 1.90964 1.91494 1.93502 1.93310 1.89282 1.89251 1.89443 1.91391 1.93430 1.93240 1.89117 1.89418 1.89693 3.13544 -0.85871 0.87343 -2.27516 -0.13175 1.95379 -2.87043 1.28304 -0.75450 1.26884 -0.83226 -2.96110 -1.51587 0.78835 3.00306 -3.13156 0.90561 -1.27243 -3.07959 -0.96866 1.10167 -3.05610 -0.95287 1.12122 -3.12581 -1.03640 1.09538 1.03844 3.12786 -1.02355 -1.00505 1.08437 -3.06703 1.05418 -3.13553 -1.04306 -3.11597 -1.02250 1.06997 -1.07126 1.02221 3.11468 -3.13442 -1.04413 1.06007 1.07350 -3.11940 -1.01520 -1.06513 1.02516 3.12936 3.13452 -1.06154 1.04486 1.07024 -3.12582 -1.01942 -1.08429 1.00283 3.10923</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">0.00004 -0.00007 -0.00001 0.00005 -0.00003 -0.00008 0.00003 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">0.00027 -0.00034 -0.00020 0.00031 -0.00017 -0.00020 0.00008 -0.00017 -0.00019 0.00002 0.00003 0.00003 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00012 -0.00030 0.00044 0.00026 -0.00042 -0.00028 0.00004 -0.00013 0.00017 0.00019 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00033 -0.00001 -0.00011 -0.00005 -0.00009 -0.00008 -0.00004 0.00009 0.00032 -0.00045 -0.00004 0.00016 0.00003 -0.00004 0.00003 -0.00003 0.00001 0.00000 -0.00008 -0.00013 0.00025 0.00002 -0.00004 -0.00002 0.00002 0.00004 0.00004 0.00002 -0.00005 -0.00007 0.00001 -0.00002 -0.00010 0.00009 0.00002 0.00000 -0.00005 0.00007 0.00003 0.00001 -0.00002 -0.00005 -0.00021 0.00000 -0.00021 -0.00092 -0.00144 -0.00104 0.00012 -0.00002 0.00014 -0.00043 -0.00021 -0.00010 0.00014 0.00076 0.00058 -0.00128 -0.00154 -0.00111 -0.00263 -0.00271 -0.00267 -0.00009 -0.00003 -0.00006 -0.00064 -0.00046 -0.00066 -0.00064 -0.00046 -0.00066 -0.00063 -0.00045 -0.00065 -0.00030 -0.00035 -0.00035 -0.00029 -0.00033 -0.00034 -0.00033 -0.00038 -0.00038 -0.00052 -0.00041 -0.00049 -0.00033 -0.00022 -0.00030 -0.00029 -0.00018 -0.00026 -0.00017 -0.00014 -0.00013 -0.00024 -0.00021 -0.00020 -0.00013 -0.00010 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">0.00011 -0.00021 0.00008 0.00009 -0.00001 -0.00007 0.00005 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00012 0.00010 0.00000 -0.00022 0.00007 -0.00003 0.00012 0.00005 -0.00014 -0.00008 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00004 0.00003 -0.00004 0.00007 0.00011 -0.00015 0.00007 -0.00004 -0.00008 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00005 -0.00003 0.00004 0.00006 0.00006 -0.00006 -0.00007 -0.00002 -0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00003 0.00059 0.00034 0.00038 -0.00014 0.00007 -0.00004 -0.00012 -0.00007 -0.00005 0.00049 0.00025 0.00032 0.00042 0.00020 0.00037 -0.00053 -0.00067 -0.00074 -0.00111 -0.00111 -0.00117 -0.00003 -0.00005 0.00000 0.00035 0.00032 0.00026 0.00033 0.00031 0.00024 0.00031 0.00028 0.00022 -0.00007 -0.00005 -0.00005 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00016 -0.00016 -0.00013 -0.00016 -0.00016 -0.00014 -0.00015 -0.00016 -0.00013 0.00006 0.00004 0.00003 0.00000 -0.00002 -0.00003 0.00012 0.00010 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">0.00038 -0.00055 -0.00013 0.00040 -0.00018 -0.00028 0.00013 -0.00016 -0.00020 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00006 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00024 -0.00020 0.00045 0.00004 -0.00035 -0.00031 0.00016 -0.00008 0.00004 0.00012 -0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00003 0.00033 -0.00001 -0.00005 -0.00009 -0.00005 -0.00012 0.00003 0.00020 0.00017 -0.00038 -0.00008 0.00008 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00014 0.00021 0.00001 0.00001 -0.00005 0.00006 0.00010 0.00011 -0.00004 -0.00012 -0.00008 0.00000 0.00002 -0.00006 0.00008 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00038 0.00035 0.00017 -0.00106 -0.00137 -0.00108 0.00000 -0.00009 0.00009 0.00005 0.00004 0.00022 0.00056 0.00096 0.00094 -0.00181 -0.00221 -0.00185 -0.00373 -0.00382 -0.00384 -0.00011 -0.00008 -0.00006 -0.00028 -0.00013 -0.00040 -0.00031 -0.00016 -0.00042 -0.00032 -0.00017 -0.00043 -0.00037 -0.00040 -0.00040 -0.00032 -0.00035 -0.00036 -0.00037 -0.00039 -0.00040 -0.00067 -0.00057 -0.00062 -0.00049 -0.00038 -0.00043 -0.00044 -0.00033 -0.00039 -0.00011 -0.00010 -0.00010 -0.00024 -0.00023 -0.00022 -0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">4.29888 3.63702 3.59240 3.50935 3.90120 3.31093 3.28490 2.81697 2.82981 2.90488 2.92228 2.09090 2.09316 2.08630 2.08614 2.07740 2.07627 2.09056 2.08803 2.08969 2.88397 2.09141 2.09335 2.88231 2.09154 2.08940 2.08953 2.08485 2.08480 2.08961 2.08532 2.08491 1.74955 1.72807 2.05436 1.83561 1.72596 2.02706 2.07817 1.68360 2.05732 2.05041 1.93992 1.90729 1.92000 1.91732 1.91194 1.86591 1.91952 1.88250 1.86063 1.94939 1.94917 1.89933 1.95268 1.87477 1.87434 1.94762 1.87576 1.93802 1.94071 1.93439 1.93821 1.88222 1.88323 1.88275 1.85438 1.90138 1.89987 1.95637 1.94964 1.90060 1.85118 1.89512 1.89397 1.95435 1.95703 1.90956 1.91494 1.93504 1.93304 1.89290 1.89250 1.89441 1.91389 1.93433 1.93241 1.89117 1.89417 1.89691 3.13581 -0.85836 0.87360 -2.27621 -0.13312 1.95271 -2.87043 1.28296 -0.75442 1.26890 -0.83223 -2.96087 -1.51532 0.78931 3.00400 -3.13338 0.90340 -1.27427 -3.08332 -0.97248 1.09783 -3.05621 -0.95295 1.12116 -3.12610 -1.03653 1.09499 1.03813 3.12770 -1.02397 -1.00537 1.08420 -3.06746 1.05381 -3.13593 -1.04347 -3.11630 -1.02285 1.06961 -1.07163 1.02182 3.11428 -3.13509 -1.04470 1.05945 1.07301 -3.11978 -1.01563 -1.06557 1.02482 3.12898 3.13441 -1.06165 1.04476 1.07000 -3.12605 -1.01965 -1.08430 1.00283 3.10924</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">0.000078 0.000014 0.009941 0.002626</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">-2.091232e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 4 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">4 9 8 9 4 5 6 11 12 8 10 15 16 17 18 19 20 21 22 23 13 24 25 14 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">2.2747 1.9249 1.9011 1.8569 2.0645 1.7522 1.7382 1.4908 1.4976 1.5372 1.5464 1.1064 1.1077 1.104 1.1039 1.0993 1.0987 1.1063 1.1049 1.1058 1.5261 1.1067 1.1077 1.5252 1.1068 1.1056 1.1057 1.1033 1.1032 1.1058 1.1035 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 8 1 1 1 3 3 5 4 4 8 8 8 10 10 15 2 2 2 7 7 17 1 1 1 2 2 19 7 7 7 21 21 22 5 5 5 13 13 24 6 6 6 14 14 26 11 11 11 28 28 29 12 12 12 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 4 4 4 4 4 4 5 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 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">9 9 3 5 6 5 6 6 11 12 10 15 16 15 16 16 7 17 18 17 18 18 2 19 20 19 20 20 21 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">100.2558 99.0225 117.6805 105.1705 98.9106 116.1596 119.0612 96.4677 117.8739 117.4728 111.1509 109.2771 110.0066 109.8539 109.5475 106.9102 109.9616 107.8597 106.6092 111.6966 111.6822 108.8305 111.8787 107.4048 107.3821 111.6121 107.4773 111.036 111.1937 110.8329 111.0504 107.8445 107.9003 107.8741 106.2499 108.9493 108.8422 112.0913 111.7059 108.8988 106.0615 108.5769 108.5102 111.9785 112.1361 109.4143 109.7178 110.8686 110.7585 108.4506 108.4328 108.5429 109.6588 110.8271 110.7184 108.356 108.5283 108.686</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">9 9 9 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 10 10 10 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">4 4 4 9 9 9 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">3 5 6 2 19 20 7 17 18 1 19 20 11 11 11 12 12 12 13 24 25 14 26 27 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">179.6473 -49.2004 50.044 -130.357 -7.5485 111.9439 -164.4635 73.513 -43.2298 72.6993 -47.6852 -169.6585 -86.8532 45.1694 172.0627 -179.4253 51.8875 -72.9047 -176.4475 -55.5 63.1208 -175.1016 -54.5955 64.2415 -179.096 -59.3812 62.7609 59.4982 179.2129 -58.645 -57.585 62.1298 -175.7281 60.4001 -179.6528 -59.7631 -178.5321 -58.585 61.3047 -61.3788 58.5683 178.458 -179.589 -59.8243 60.7377 61.5068 -178.7285 -58.1664 -61.0275 58.7371 179.2992 179.5948 -60.8219 59.866 61.3203 -179.0964 -58.4085 -62.1254 57.4579</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.1638"
                                 y3="-0.5521"
                                 z3="1.7228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.7762"
                                 y3="-0.4616"
                                 z3="1.2094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.6307"
                                 y3="-0.1215"
                                 z3="1.8450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="1.9931"
                                 y3="-0.0357"
                                 z3="0.7687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.0714"
                                 y3="-0.9033"
                                 z3="-0.6136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="1.7269" y3="1.4529" z3="0.1455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.2531"
                                 y3="-0.0843"
                                 z3="0.0917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.7672"
                                 y3="0.1042"
                                 z3="-0.1933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1311"
                                 y3="-0.0995"
                                 z3="0.5408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.1001"
                                 y3="0.3915"
                                 z3="-1.0794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.2980"
                                 y3="-2.3020"
                                 z3="-0.5671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6636"
                                 y3="2.0451"
                                 z3="-0.7392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3229"
                                 y3="-2.8447"
                                 z3="-1.9801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1574"
                                 y3="3.4111"
                                 z3="-1.1512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-5.5450"
                                 y3="0.4772"
                                 z3="0.9875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.4752"
                                 y3="-1.1419"
                                 z3="0.2796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.4816"
                                 y3="-0.4655"
                                 z3="-1.0839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.5525"
                                 y3="1.1623"
                                 z3="-0.3768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.0530"
                                 y3="0.9693"
                                 z3="0.3247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.9759"
                                 y3="-0.6644"
                                 z3="-0.3824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.8631"
                                 y3="-0.1698"
                                 z3="-1.9890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-7.1632"
                                 y3="0.2499"
                                 z3="-0.8604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.9332"
                                 y3="1.4551"
                                 z3="-1.2780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2550"
                                 y3="-2.5073"
                                 z3="-0.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.4995"
                                 y3="-2.7832"
                                 z3="0.0053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.6320"
                                 y3="2.1475"
                                 z3="-0.2418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.7846"
                                 y3="1.4095"
                                 z3="-1.6214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.4959"
                                 y3="-3.9245"
                                 z3="-1.9814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.3754"
                                 y3="-2.6380"
                                 z3="-2.4887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.1108"
                                 y3="-2.3595"
                                 z3="-2.5657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.8568"
                                 y3="3.8967"
                                 z3="-1.8374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.1813"
                                 y3="3.3287"
                                 z3="-1.6407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.0202"
                                 y3="4.0521"
                                 z3="-0.2740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 O 2 P 1 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.25316099999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19O2PS3/c1-4-7-13-8-14-11(12,9-5-2)10-6-3/h4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,14,7,11,12,8,9,5,6,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:11.4,12.1/rA:33SSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;s2s7;s1s2;s7;s5;s6;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">0.74110 1.22726 0.97859 1.00742 1.08179 0.87315 1.78814 1.80869 1.79889 0.21196 0.20922 0.21074 0.57496 0.83138 0.70634 0.29610 0.89178 0.64001 0.74103 1.22738 0.97715 1.00873 1.07350 0.85483 1.78759 1.81083 1.79860 0.21264 0.20902 0.21099 0.56193 0.85888 0.70196 0.25399 0.87043 0.56452 0.74110 1.22728 0.97807 1.00946 1.07251 0.93284 1.79008 1.80470 1.80088 0.21285 0.21060 0.21077 0.58928 0.76895 0.72800 0.46581 0.89552 0.73777 0.74229 1.22723 0.95477 1.02490 1.00701 0.57940 1.83318 1.82895 1.83057 0.16179 0.16621 0.16436 0.63695 0.53840 0.58234 0.48799 0.40904 0.32551 1.13224 0.85954 0.92209 0.94285 1.31146 1.03477 1.13144 0.48222 0.25122 0.39462 1.13223 0.85956 0.92323 0.93762 1.19247 1.08570 1.20020 0.42373 0.32306 0.38929 1.17424 0.81429 0.72488 0.59601 0.84033 0.93447 0.90394 0.04926 0.17755 0.13428 1.17426 0.81420 0.72146 0.75545 0.87659 0.94113 0.86639 0.08176 0.28522 0.15412 1.17419 0.81422 0.70911 0.91331 0.82061 0.98447 0.90367 0.08108 0.28845 0.16464 1.17422 0.81435 0.72709 0.67032 0.91112 0.92143 0.89107 0.19961 0.20504 0.15786 1.17433 0.81430 0.74809 0.56998 0.98414 0.68793 0.94787 0.18696 -0.00069 0.09960 1.17433 0.81429 0.74898 0.56961 0.85607 0.89671 0.86551 0.10990 0.05901 0.10113 1.17420 0.81435 0.72830 0.66428 0.93837 0.92511 0.87080 0.22752 0.20102 0.11886 1.17420 0.81434 0.72832 0.66637 0.92499 0.87698 0.93217 0.20430 0.12835 0.21904 0.51591 0.25861 0.51602 0.26024 0.51468 0.23171 0.51440 0.22865 0.50787 0.16659 0.51038 0.18792 0.51483 0.27391 0.51445 0.25726 0.51475 0.27271 0.51768 0.24575 0.51955 0.26083 0.51835 0.25581 0.51944 0.25214 0.51118 0.27187 0.51276 0.26321 0.51203 0.25607 0.51139 0.27524 0.51282 0.26437 0.51191 0.25270</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3625 0.0617 -5.3823</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8783</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.4504 -109.2646 -126.3769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9316 -5.4202 0.7496</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5803 6.7660 -10.3463 -1.9316 -5.4202 0.7496</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-131.0791 19.3878 -122.2824 11.5564 17.4183 -77.9444 -20.5837 8.7556 -48.2610 -4.5976</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6336.3461 -1482.4262 -1239.2112 25.3545 -224.1246 -18.6699 42.8895 -151.6079 37.8696 -1294.7946 -1366.8198 -456.6580 18.2552 -68.1625 7.5277</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.795948"
                                 y3="-1.969436"
                                 z3="0.896485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.171375"
                                 y3="-1.629777"
                                 z3="-1.118234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.028247"
                                 y3="-0.189472"
                                 z3="2.525916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="1.00064"
                                 y3="-0.57933"
                                 z3="0.778267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.956382"
                                 y3="-1.178254"
                                 z3="-0.562667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.263951"
                                 y3="0.740317"
                                 z3="-0.080367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.605349"
                                 y3="0.687113"
                                 z3="-0.377843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.173586"
                                 y3="0.222274"
                                 z3="-0.68926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.353434"
                                 y3="-1.966421"
                                 z3="-0.945935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.642128"
                                 y3="2.197197"
                                 z3="-0.046676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.949863"
                                 y3="-2.254392"
                                 z3="-0.284658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.125175"
                                 y3="1.922993"
                                 z3="-0.400218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.684626"
                                 y3="-2.506978"
                                 z3="-1.598168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.201429"
                                 y3="2.959034"
                                 z3="-1.032431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-5.000624"
                                 y3="0.105358"
                                 z3="0.476291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.267076"
                                 y3="0.480955"
                                 z3="-1.241852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.744447"
                                 y3="0.769012"
                                 z3="-1.547025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.506355"
                                 y3="0.345272"
                                 z3="0.181557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.750384"
                                 y3="-1.211806"
                                 z3="-1.470728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.164423"
                                 y3="-2.971419"
                                 z3="-1.3477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.275488"
                                 y3="2.802207"
                                 z3="-0.897188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.672399"
                                 y3="2.524306"
                                 z3="0.182289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.010125"
                                 y3="2.426818"
                                 z3="0.831201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.633828"
                                 y3="-1.913963"
                                 z3="0.516072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.411061"
                                 y3="-3.157441"
                                 z3="0.063594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.58033"
                                 y3="2.291978"
                                 z3="0.538761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.923539"
                                 y3="1.598743"
                                 z3="-1.092988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.435637"
                                 y3="-3.306321"
                                 z3="-1.457794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.981469"
                                 y3="-2.823195"
                                 z3="-2.387314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.204975"
                                 y3="-1.59501"
                                 z3="-1.936761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.779454"
                                 y3="3.866642"
                                 z3="-1.287135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.253982"
                                 y3="2.566055"
                                 z3="-1.957569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.604585"
                                 y3="3.241241"
                                 z3="-0.333921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 O 2 P 1 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.25316099999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19O2PS3/c1-4-7-13-8-14-11(12,9-5-2)10-6-3/h4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,14,7,11,12,8,9,5,6,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:11.4,12.1/rA:33SSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;s2s7;s1s2;s7;s5;s6;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.133227 0.000000 3.714754 6.510789 0.000000 2.274665 4.701688 2.064520 0.000000 3.214096 5.177491 3.243795 1.752215 0.000000 3.069265 4.300695 3.281762 1.738227 2.603430 0.000000 4.815880 2.823551 7.294163 5.862387 6.824226 4.878668 0.000000 3.601575 1.901083 6.129107 4.496706 5.319217 3.529274 1.537206 0.000000 1.924918 1.856859 5.162079 3.230876 3.423884 3.269796 4.235437 2.858184 0.000000 5.748346 4.237579 7.537129 6.342749 7.429687 5.117933 1.546407 2.543590 5.381439 0.000000 3.937944 6.209231 3.607299 2.781207 1.490761 4.027920 8.108167 6.617719 4.363322 8.804068 0.000000 4.530250 5.621216 3.720257 2.768747 3.214814 1.497577 5.862321 4.631991 4.644228 5.784632 4.559977 0.000000 5.156335 6.928533 5.012235 4.070264 2.413421 4.954762 8.967446 7.437069 5.108782 9.688716 1.526101 5.254572 0.000000 5.385656 5.695643 5.090401 4.054305 4.518593 2.415169 5.356792 4.358710 5.165770 5.001216 5.940780 1.525248 6.506151 0.000000 4.707508 2.983179 7.327544 6.047740 7.150316 5.331865 1.106448 2.170310 4.429107 2.185818 8.328127 6.449611 9.303829 6.122178 0.000000 5.528823 2.976984 8.238160 6.670034 7.442621 5.657612 1.107653 2.180590 4.625344 2.182771 8.713003 6.606716 9.443922 6.007435 1.778788 0.000000 4.155296 2.473928 6.347137 4.609847 5.182528 3.346993 2.199239 1.104013 3.127110 2.809262 6.569605 4.197716 7.215795 3.706641 3.102351 2.557296 0.000000 2.965550 2.456120 5.132697 3.675590 4.773993 2.810561 2.198991 1.103924 2.818578 2.836061 6.061841 4.001959 7.044926 3.954442 2.523055 3.109033 1.795617 0.000000 2.485916 2.481965 4.973844 2.919605 2.855220 2.602453 4.434078 2.922188 1.099328 5.366087 4.023130 3.806663 4.622015 4.300459 4.856989 4.828906 2.811716 2.870186 0.000000 2.485178 2.424977 5.739100 3.863848 3.683903 4.174131 5.115218 3.830137 1.098710 6.364094 4.309470 5.485915 4.877675 6.093867 5.244992 5.363008 4.065345 3.890995 1.811851 0.000000 6.171956 4.572790 7.772056 6.486869 7.402173 5.052236 2.202760 2.813091 5.592905 1.106270 8.840254 5.494284 9.593864 4.481704 3.112115 2.547597 2.626834 3.214040 5.372858 6.573922 0.000000 6.669600 5.020248 8.494535 7.383576 8.512473 6.204180 2.197185 3.507566 6.331901 1.104936 9.869012 6.848935 10.772082 6.013850 2.527653 2.523440 3.826812 3.843439 6.396658 7.270881 1.787138 0.000000 5.446306 4.578184 6.795511 5.843586 7.109052 4.684332 2.200603 2.805640 5.432934 1.105813 8.461697 5.304861 9.457980 4.636116 2.548769 3.108675 3.163261 2.648811 5.400405 6.479707 1.788480 1.787105 0.000000 4.446427 7.004464 3.096972 2.963726 2.125741 4.330937 8.686122 7.235829 5.197403 9.257957 1.106739 4.674950 2.196420 6.158354 8.867525 9.383604 7.220604 6.551175 4.864331 5.255005 9.316482 10.315789 8.796119 0.000000 3.519939 5.907120 3.875361 3.024352 2.125116 4.452339 8.012832 6.570962 4.075426 8.856172 1.107739 5.261126 2.192379 6.595075 8.108591 8.596273 6.677604 6.038534 4.016762 3.848433 9.008354 9.881228 8.544285 1.801704 0.000000 4.892271 6.380007 3.210453 2.939016 3.660201 2.126929 6.455879 5.328361 5.380079 6.250656 4.819038 1.106795 5.659020 2.194305 6.934995 7.303242 5.037223 4.540732 4.663343 6.228624 6.050858 7.265199 5.599722 4.680524 5.532818 0.000000 4.907700 6.031760 4.037963 3.016180 2.827372 2.125213 6.630904 5.295125 4.844643 6.675395 4.068585 1.105646 4.495951 2.195386 7.255127 7.278499 4.762846 4.776988 3.897657 5.521483 6.317800 7.757659 6.292582 4.225312 4.919009 1.805816 0.000000 5.890617 7.796969 5.601805 4.922972 3.387717 5.972901 9.942496 8.422701 5.964115 10.709144 2.165716 6.278802 1.105745 7.573910 10.218770 10.417904 8.256507 8.013292 5.593029 5.611145 10.654205 11.783822 10.461323 2.545134 2.536867 6.593934 5.522985 0.000000 5.077512 6.394709 5.655525 4.356549 2.661949 5.040390 8.597677 7.074106 4.647905 9.423489 2.178462 5.469980 1.103256 6.557324 8.971648 8.959240 6.811472 6.837725 4.166945 4.276820 9.302099 10.492286 9.316860 3.111580 2.538511 6.057235 4.727370 1.792211 0.000000 5.759923 7.421707 5.160346 4.320966 2.667956 4.942835 9.233641 7.700775 5.658232 9.809408 2.177047 4.921634 1.103220 6.130701 9.667322 9.721742 7.350847 7.300268 4.991955 5.574220 9.609083 10.909704 9.556390 2.538569 3.108173 5.303362 4.014593 1.791982 1.791202 0.000000 6.427277 6.771129 5.705339 4.907288 5.230773 3.390566 6.319202 5.409750 6.220148 5.806835 6.571354 2.164235 7.011405 1.105775 7.118021 6.930039 4.699014 5.035240 5.307046 7.109248 5.180493 6.751850 5.431437 6.694355 7.336508 2.540642 2.547546 8.052837 7.128336 6.479649 0.000000 5.386097 5.178868 5.736126 4.353427 4.566323 2.669357 4.996034 3.952975 4.772372 4.800354 6.024945 2.177371 6.432532 1.103499 5.874463 5.476404 3.098440 3.818497 3.841310 5.644862 4.165656 5.825803 4.680304 6.426860 6.629176 3.109900 2.534717 7.531739 6.300543 6.098950 1.791367 0.000000 5.357394 5.561508 5.184618 4.290743 5.113004 2.659561 4.746747 3.979975 5.296704 4.180226 6.545114 2.175831 7.282697 1.103276 5.460345 5.493845 3.487484 3.502725 4.598175 6.319677 3.739726 5.144240 3.690325 6.727760 7.084862 2.537031 3.108922 8.338914 7.338501 7.006446 1.793127 1.793051 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5103299 0.2378208 0.2069427</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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 44303 LenC2= 8287 LenP2D= 23943.</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= 210 RedAO= T EigKep= 6.37D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.70346827832</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.86007268624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156604407920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.09955400045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239481314210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.12098164602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021427645572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15009177340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029110127382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15159460174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001502828340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15184591082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251309081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15187522170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029310871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15187821291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002991210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15228419502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405982115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15228440853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15228443532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15228464556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15228465839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15228465971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15228465973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.15228465976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-2001.15228466</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">1.996061353930e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.642102454127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.191503250528e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   402653184 MDV=   157066659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066659 LenY=   157022118</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=  22155 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">-9.29469224e-01 2.42578318e-02 -2.11755487e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 16 16 15 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010738874 -0.016642562 0.044549163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008026555 -0.018784817 0.041066429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037324610 -0.007858579 0.032203065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009782106 0.005841431 0.025649996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009493516 0.002154877 -0.049724614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042065961 0.026333655 -0.000612620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001279719 -0.001296393 0.002685563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007842462 0.007261193 -0.017096943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004887657 0.014165550 -0.031851560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003242033 0.001319550 -0.003313469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006713783 -0.031007889 -0.005006423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020379550 0.016864620 -0.022701768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002004238 0.005707870 -0.006104784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008184773 0.002390317 0.004056217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000359964 0.001969276 0.006747980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000697231 -0.006223922 0.003184840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001020212 -0.003039217 -0.007077545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000567289 0.007227772 -0.002485482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001623613 0.005419625 -0.002262967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278178 -0.002007685 -0.006761819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000707439 -0.002892578 -0.006704103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006687455 -0.000281073 -0.000008931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311623 0.006857198 -0.002386451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007515888 -0.001146570 0.006881899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006202705 -0.004965720 0.006760067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008984591 -0.001439577 0.004759607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002618975 -0.005697318 -0.006344029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001180071 -0.006503319 0.001005904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006043611 -0.000572822 -0.002672961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005622965 0.001405134 -0.002517322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005061170 0.001996871 -0.004188722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004785247 -0.000508902 -0.004519385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000960234 0.003954004 0.004791169</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049724614</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013481911</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19928833261</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19930719935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018866736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19930703549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000163861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19930727077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19930727514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19930727861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19930727877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19930727881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19930727878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-2001.19930728</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.994471278320e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.654121515231e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.198939527570e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   402653184 MDV=   157066659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066659 LenY=   157022118</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">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 O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="210">-88.105358 -88.085797 -88.066350 -76.493334 -18.800823 -18.799075 -9.962708 -9.961673 -9.958742 -9.920815 -9.901599 -9.901088 -9.899822 -9.888689 -7.705315 -7.686664 -7.666859 -6.463941 -5.729270 -5.723820 -5.714438 -5.710040 -5.705115 -5.695796 -5.693242 -5.679623 -5.679249 -4.680469 -4.680086 -4.679363 -0.962562 -0.930010 -0.753428 -0.724711 -0.707905 -0.691608 -0.675252 -0.657059 -0.610909 -0.580812 -0.566106 -0.550800 -0.524259 -0.516885 -0.464397 -0.436468 -0.432388 -0.424166 -0.419855 -0.415474 -0.387067 -0.383416 -0.376581 -0.372858 -0.362404 -0.353382 -0.350325 -0.349071 -0.335182 -0.331468 -0.317848 -0.315345 -0.303417 -0.298782 -0.296521 -0.292252 -0.276880 -0.258895 -0.251501 -0.229392 -0.218865 -0.213089 -0.195951 -0.105505 -0.042019 -0.032083 -0.024446 0.011082 0.023780 0.024858 0.072990 0.078255 0.090056 0.094245 0.100693 0.106869 0.108777 0.114804 0.120971 0.141960 0.145150 0.152280 0.159892 0.160879 0.164670 0.167736 0.173517 0.181165 0.183002 0.184020 0.185243 0.188626 0.190465 0.211755 0.215448 0.233804 0.249409 0.255114 0.257717 0.264360 0.268152 0.271239 0.274902 0.284445 0.289306 0.293050 0.303066 0.304240 0.320988 0.325764 0.334496 0.344314 0.353061 0.387760 0.402884 0.419106 0.436613 0.445498 0.448299 0.457443 0.481534 0.488337 0.521443 0.531189 0.557693 0.576753 0.580298 0.592285 0.618287 0.628160 0.639017 0.651502 0.664821 0.707231 0.750137 0.769393 0.783743 0.803449 0.827901 0.841106 0.862520 0.875432 0.884084 0.910488 0.924686 0.946326 0.953631 0.964942 0.973321 1.005508 1.024714 1.043031 1.060918 1.063543 1.071953 1.079116 1.084261 1.091059 1.095241 1.100222 1.115982 1.133236 1.174879 1.192328 1.200223 1.238591 1.257733 1.344373 1.512963 1.629383 4.598741 4.654511 4.699486 5.109739 5.120196 5.132454 5.135720 5.141132 5.149368 5.178436 5.225304 5.246454 6.254875 7.275807 7.300950 7.418785 22.468032 22.478063 22.485567 22.528604 22.607829 22.609232 22.610774 22.651003 41.422375 41.487572 166.621605 191.462923 191.522528 191.656997</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">121.096159 121.096293 121.096336 106.132531 29.118359 29.118252 15.960490 15.960521 15.957244 15.957432 15.958826 15.956674 15.956754 15.957833 18.393973 18.392845 18.393010 15.607558 17.453555 17.461831 17.474639 17.452956 17.460699 17.473198 17.448509 17.469636 17.470110 14.671628 14.675475 14.675204 2.512155 2.652500 1.741033 1.710245 1.558564 1.564185 1.987872 2.126332 1.715858 1.764861 1.526395 1.795475 1.599560 1.865622 1.662604 1.261048 1.168346 1.233453 0.958596 1.342867 1.647414 1.326863 1.355438 1.209468 1.413404 1.215655 1.242213 1.167863 1.241873 1.279045 1.524547 1.617157 1.376835 1.923612 1.988649 1.203184 1.743898 2.095544 2.122088 1.894455 1.800714 1.860424 1.939199 2.963743 2.353790 2.374016 2.428999 1.918352 2.375029 2.172951 1.921761 1.693475 1.219665 1.154460 1.079600 1.184726 1.138106 1.415672 1.164131 1.141646 0.923341 1.207978 1.134076 1.078465 1.178066 1.264441 0.937155 1.290480 1.179011 1.206468 1.268002 1.350677 1.287156 1.188867 1.374092 1.312490 1.415245 1.396928 1.419439 1.362295 1.371825 1.381364 1.261248 1.237733 1.444842 1.336663 1.393162 1.421981 1.767410 1.744634 1.598022 1.776178 1.421180 2.450847 2.299069 2.050198 2.386535 2.641699 2.718358 2.586392 2.496880 2.752320 2.090434 2.758362 2.380935 2.723302 2.728195 2.586037 2.652042 2.606263 2.683483 2.821007 2.624952 2.668957 2.481827 2.851235 2.591661 2.698258 2.654295 2.898516 3.061929 2.972215 3.036833 3.054831 2.857870 2.919754 3.101282 3.051341 3.002981 3.050560 2.813368 2.798550 2.557758 2.538479 2.653321 2.623278 2.618339 2.606483 2.658741 2.674630 2.778500 2.737731 2.799351 2.665654 2.723698 2.765170 2.815425 2.664702 4.801854 5.149562 11.875761 11.540532 11.503531 13.847246 13.813005 13.837201 13.855577 13.872445 13.850341 13.817020 13.770192 13.860852 25.394701 29.513473 29.658895 29.712860 57.405043 57.404622 57.405766 57.398997 57.388129 57.390603 57.381880 57.374259 105.852185 105.849253 431.453672 494.962756 495.064245 495.206621</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.994471278320D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6159.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T02:16:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S S P 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.122516 0.276009 -0.176489 0.499109 -0.462449 -0.467087 -0.349259 -0.670570 -0.853739 -0.672112 -0.212502 -0.195544 -0.662813 -0.669065 0.225479 0.223736 0.253613 0.256946 0.325538 0.301704 0.211255 0.228292 0.212539 0.236563 0.219622 0.225834 0.228428 0.216946 0.224029 0.231892 0.213366 0.222819 0.235396</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="68">-18.79907 -9.96271 -9.96167 -9.95874 -9.92081 -9.90160 -9.90109 -9.89982 -9.88869 -7.70531 -7.68666 -7.66686 -6.46394 -5.72927 -5.72382 -5.71444 -5.71004 -5.70511 -5.69580 -5.69324 -5.67962 -5.67925 -4.68047 -4.68009 -4.67936 -0.96256 -0.93001 -0.75343 -0.72471 -0.70790 -0.69161 -0.67525 -0.65706 -0.61091 -0.58081 -0.56611 -0.55080 -0.52426 -0.51688 -0.46440 -0.43647 -0.43239 -0.42417 -0.41986 -0.41547 -0.38707 -0.38342 -0.37658 -0.37286 -0.36240 -0.35338 -0.35032 -0.34907 -0.33518 -0.33147 -0.31785 -0.31534 -0.30342 -0.29878 -0.29652 -0.29225 -0.27688 -0.25890 -0.25150 -0.22939 -0.21887 -0.21309 -0.19595</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.10550 -0.04202 -0.03208 -0.02445 0.01108 0.02378 0.02486 0.07299 0.07826 0.09006 0.09424 0.10069 0.10687 0.10878 0.11480 0.12097 0.14196 0.14515 0.15228 0.15989 0.16088 0.16467 0.16774 0.17352 0.18117 0.18300 0.18402 0.18524 0.18863 0.19046 0.21175 0.21545 0.23380 0.24941 0.25511 0.25772 0.26436 0.26815 0.27124 0.27490 0.28444 0.28931 0.29305 0.30307 0.30424 0.32099 0.32576 0.33450 0.34431 0.35306 0.38776 0.40288 0.41911 0.43661 0.44550 0.44830 0.45744 0.48153 0.48834 0.52144 0.53119 0.55769 0.57675 0.58030 0.59229 0.61829 0.62816 0.63902 0.65150 0.66482 0.70723 0.75014 0.76939 0.78374 0.80345 0.82790 0.84111 0.86252 0.87543 0.88408 0.91049 0.92469 0.94633 0.95363 0.96494 0.97332 1.00551 1.02471 1.04303 1.06092 1.06354 1.07195 1.07912 1.08426 1.09106 1.09524 1.10022 1.11598 1.13324 1.17488 1.19233 1.20022 1.23859 1.25773 1.34437 1.51296 1.62938 4.59874 4.65451 4.69949 5.10974 5.12020 5.13245 5.13572 5.14113 5.14937 5.17844 5.22530 5.24645 6.25487 7.27581 7.30095 7.41879 22.46803 22.47806 22.48557 22.52860 22.60783 22.60923 22.61077 22.65100 41.42237 41.48757 166.62160 191.46292 191.52253 191.65700</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="210">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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="210">-88.10536 -88.08580 -88.06635 -76.49333 -18.80082 -18.79907 -9.96271 -9.96167 -9.95874 -9.92081 -9.90160 -9.90109 -9.89982 -9.88869 -7.70531 -7.68666 -7.66686 -6.46394 -5.72927 -5.72382 -5.71444 -5.71004 -5.70511 -5.69580 -5.69324 -5.67962 -5.67925 -4.68047 -4.68009 -4.67936 -0.96256 -0.93001 -0.75343 -0.72471 -0.70790 -0.69161 -0.67525 -0.65706 -0.61091 -0.58081 -0.56611 -0.55080 -0.52426 -0.51688 -0.46440 -0.43647 -0.43239 -0.42417 -0.41986 -0.41547 -0.38707 -0.38342 -0.37658 -0.37286 -0.36240 -0.35338 -0.35032 -0.34907 -0.33518 -0.33147 -0.31785 -0.31534 -0.30342 -0.29878 -0.29652 -0.29225 -0.27688 -0.25890 -0.25150 -0.22939 -0.21887 -0.21309 -0.19595 -0.10550 -0.04202 -0.03208 -0.02445 0.01108 0.02378 0.02486 0.07299 0.07826 0.09006 0.09424 0.10069 0.10687 0.10878 0.11480 0.12097 0.14196 0.14515 0.15228 0.15989 0.16088 0.16467 0.16774 0.17352 0.18117 0.18300 0.18402 0.18524 0.18863 0.19046 0.21175 0.21545 0.23380 0.24941 0.25511 0.25772 0.26436 0.26815 0.27124 0.27490 0.28444 0.28931 0.29305 0.30307 0.30424 0.32099 0.32576 0.33450 0.34431 0.35306 0.38776 0.40288 0.41911 0.43661 0.44550 0.44830 0.45744 0.48153 0.48834 0.52144 0.53119 0.55769 0.57675 0.58030 0.59229 0.61829 0.62816 0.63902 0.65150 0.66482 0.70723 0.75014 0.76939 0.78374 0.80345 0.82790 0.84111 0.86252 0.87543 0.88408 0.91049 0.92469 0.94633 0.95363 0.96494 0.97332 1.00551 1.02471 1.04303 1.06092 1.06354 1.07195 1.07912 1.08426 1.09106 1.09524 1.10022 1.11598 1.13324 1.17488 1.19233 1.20022 1.23859 1.25773 1.34437 1.51296 1.62938 4.59874 4.65451 4.69949 5.10974 5.12020 5.13245 5.13572 5.14113 5.14937 5.17844 5.22530 5.24645 6.25487 7.27581 7.30095 7.41879 22.46803 22.47806 22.48557 22.52860 22.60783 22.60923 22.61077 22.65100 41.42237 41.48757 166.62160 191.46292 191.52253 191.65700</array>
                        <matrix cols="210"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">0.74116 1.22716 0.97991 1.00709 1.09025 0.88195 1.79532 1.80279 1.79391 0.21213 0.21094 0.21193 0.64629 0.74318 0.63665 0.62905 0.81176 0.49704 0.74106 1.22733 0.97791 1.00855 1.07783 0.86015 1.79151 1.79299 1.81024 0.21227 0.21192 0.20958 0.60743 0.62759 0.84416 0.41647 0.44772 0.91600 0.74114 1.22721 0.97894 1.00913 1.08185 0.93035 1.79917 1.80338 1.79033 0.21185 0.21136 0.21292 0.69342 0.74440 0.58586 0.77480 0.89357 0.54254 0.74240 1.22707 0.95705 1.02405 1.01689 0.62793 1.82854 1.82807 1.82928 0.16543 0.16642 0.16409 0.53794 0.52146 0.56941 0.47266 0.45299 0.30888 1.13251 0.85931 0.94286 0.96357 1.13017 1.14641 1.09675 0.35981 0.40293 0.43667 1.13251 0.85932 0.94266 0.96360 1.13125 1.01650 1.22868 0.45023 0.29075 0.46532 1.17429 0.81432 0.72407 0.60714 0.86172 0.86874 0.92575 0.09579 0.08160 0.17488 1.17437 0.81419 0.72180 0.77422 0.91457 0.76812 0.94489 0.09632 0.10872 0.28515 1.17441 0.81421 0.71381 0.89993 0.84232 0.98018 0.79233 0.14788 0.29452 0.18865 1.17426 0.81438 0.72551 0.68364 0.92149 0.86051 0.91745 0.23178 0.12933 0.21469 1.17446 0.81427 0.75022 0.59942 0.82221 0.80937 0.93568 0.09185 0.10306 0.11657 1.17447 0.81425 0.75123 0.59992 0.86247 0.74717 0.95438 0.10747 0.03675 0.15632 1.17423 0.81438 0.72778 0.67341 0.91279 0.92879 0.87486 0.19411 0.21843 0.13287 1.17423 0.81437 0.72765 0.67744 0.90292 0.89184 0.92208 0.17479 0.16161 0.20835 0.51161 0.26674 0.51271 0.27710 0.51105 0.24202 0.50530 0.21836 0.50165 0.16593 0.50682 0.18525 0.51040 0.28148 0.51050 0.26666 0.51001 0.27410 0.51149 0.25226 0.51373 0.26714 0.51211 0.25963 0.51370 0.25517 0.50642 0.28053 0.50866 0.26137 0.50849 0.26074 0.50628 0.27903 0.50874 0.26559 0.50809 0.25893</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S S P 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.081483 0.219279 -0.232223 0.559442 -0.470999 -0.480816 -0.328294 -0.602363 -0.848228 -0.673052 -0.217116 -0.204429 -0.651636 -0.655262 0.221652 0.210190 0.246931 0.276347 0.332417 0.307937 0.208121 0.222839 0.215892 0.236255 0.219130 0.228260 0.231126 0.213052 0.229968 0.230765 0.214686 0.225664 0.232981</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.56142656e-01 5.38987343e-01 -1.33721542e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1594 1.3700 -3.3989</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8436</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.4839 -108.2014 -125.8944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.6087 -6.0335 1.1832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0427 7.3252 -10.3678 -9.6087 -6.0335 1.1832</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">122.1464 143.2706 -19.2735 66.6153 57.5999 -8.3705 30.8107 56.0656 -15.1195 5.5646</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4574.7195 -2105.7783 -1199.0422 160.4815 -337.5464 310.7632 5.4507 -311.8686 -17.1067 -1122.0700 -1020.7594 -556.4041 -15.2759 -107.2999 106.5725</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">-2001.1993073</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.741E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.425E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2621394,5.4460962,-7.7082356,-7.1438704,-4.4857454,0.8796838</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H19O2P1S3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4561427 0.5389873 -1.3372154</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="-0.79594849"
                        y3="-1.96943615"
                        z3="0.89648507">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000054475 -0.000019022 -0.000069693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000037418 0.000014950 -0.000012805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011701 -0.000002133 -0.000035839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000072338 -0.000015743 0.000016126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008647 0.000018599 0.000075521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018753 0.000034217 -0.000073354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005850 0.000007549 0.000003659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025367 -0.000013072 0.000003173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000093873 -0.000001883 0.000097740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000017 -0.000009556 -0.000008172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000030718 0.000021216 -0.000007500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000044114 -0.000037566 0.000039178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000269 -0.000012567 -0.000012209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000761 0.000009254 -0.000002815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004032 -0.000003638 0.000003295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001628 -0.000004863 0.000005360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000011 0.000001328 0.000002308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008110 -0.000009483 -0.000003475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000017986 -0.000005975 -0.000003049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001493 -0.000007938 0.000000798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002677 -0.000004672 -0.000003014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001756 -0.000001906 0.000000025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002138 -0.000001195 0.000001100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001620 0.000011510 -0.000004724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002119 0.000005128 0.000014931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004128 0.000010938 -0.000010064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001575 0.000008675 -0.000008391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002458 0.000007404 0.000004680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004034 0.000001631 0.000004564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000294 0.000004850 0.000000197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003723 -0.000001460 -0.000008222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002009 -0.000002649 -0.000004541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002437 -0.000001929 -0.000004789</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.17137497"
                        y3="-1.62977693"
                        z3="-1.11823449"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.02824651"
                        y3="-0.18947173"
                        z3="2.52591646"/>
                  <atom elementType="P"
                        id="a4"
                        x3="1.00064005"
                        y3="-0.57933018"
                        z3="0.7782673"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.95638154"
                        y3="-1.17825407"
                        z3="-0.56266715"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.26395058"
                        y3="0.7403166"
                        z3="-0.08036675"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.60534889"
                        y3="0.68711345"
                        z3="-0.3778432"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.17358596"
                        y3="0.22227359"
                        z3="-0.68926032"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.35343383"
                        y3="-1.9664206"
                        z3="-0.94593485"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.642128"
                        y3="2.19719672"
                        z3="-0.04667627"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.94986311"
                        y3="-2.2543923"
                        z3="-0.28465825"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1251755"
                        y3="1.92299348"
                        z3="-0.4002179"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.68462571"
                        y3="-2.50697844"
                        z3="-1.59816826"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.20142939"
                        y3="2.95903357"
                        z3="-1.03243149"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-5.00062371"
                        y3="0.10535823"
                        z3="0.47629118"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.26707565"
                        y3="0.48095531"
                        z3="-1.24185248"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.74444683"
                        y3="0.76901204"
                        z3="-1.54702519"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.50635462"
                        y3="0.34527172"
                        z3="0.18155657"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.75038375"
                        y3="-1.2118056"
                        z3="-1.47072837"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.16442302"
                        y3="-2.97141945"
                        z3="-1.34769959"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.27548757"
                        y3="2.80220733"
                        z3="-0.89718788"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.67239883"
                        y3="2.52430606"
                        z3="0.18228915"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.01012525"
                        y3="2.42681841"
                        z3="0.83120091"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.63382838"
                        y3="-1.91396255"
                        z3="0.51607246"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.41106092"
                        y3="-3.15744148"
                        z3="0.06359428"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.58032969"
                        y3="2.29197811"
                        z3="0.53876075"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.92353938"
                        y3="1.59874263"
                        z3="-1.09298814"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.43563677"
                        y3="-3.30632089"
                        z3="-1.4577937"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.98146926"
                        y3="-2.8231949"
                        z3="-2.38731411"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.20497497"
                        y3="-1.59500979"
                        z3="-1.93676107"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.77945391"
                        y3="3.86664159"
                        z3="-1.28713464"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.25398153"
                        y3="2.56605523"
                        z3="-1.95756923"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.60458478"
                        y3="3.241241"
                        z3="-0.33392084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.25316099999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H19O2PS3/c1-4-7-13-8-14-11(12,9-5-2)10-6-3/h4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,14,7,11,12,8,9,5,6,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:11.4,12.1/rA:33SSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;s2s7;s1s2;s7;s5;s6;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000076813</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H19O2PS3)]</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="-0.79595"
                        y3="-1.96944"
                        z3="0.89649"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.17138"
                        y3="-1.62978"
                        z3="-1.11823"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.02825"
                        y3="-0.18947"
                        z3="2.52592"/>
                  <atom elementType="P"
                        id="a4"
                        x3="1.00064"
                        y3="-0.57933"
                        z3="0.77827"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.95638"
                        y3="-1.17825"
                        z3="-0.56267"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.26395"
                        y3="0.74032"
                        z3="-0.08037"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.60535"
                        y3="0.68711"
                        z3="-0.37784"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.17359"
                        y3="0.22227"
                        z3="-0.68926"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.35343"
                        y3="-1.96642"
                        z3="-0.94594"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.64213"
                        y3="2.1972"
                        z3="-0.04668"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.94986"
                        y3="-2.25439"
                        z3="-0.28466"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.12518"
                        y3="1.92299"
                        z3="-0.40022"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.68463"
                        y3="-2.50698"
                        z3="-1.59817"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.20143"
                        y3="2.95903"
                        z3="-1.03243"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-5.00062"
                        y3="0.10536"
                        z3="0.47629"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.26708"
                        y3="0.48096"
                        z3="-1.24185"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.74445"
                        y3="0.76901"
                        z3="-1.54703"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.50636"
                        y3="0.34527"
                        z3="0.18156"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.75038"
                        y3="-1.21181"
                        z3="-1.47073"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.16442"
                        y3="-2.97142"
                        z3="-1.3477"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.27549"
                        y3="2.80221"
                        z3="-0.89719"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.6724"
                        y3="2.52431"
                        z3="0.18229"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.01013"
                        y3="2.42682"
                        z3="0.8312"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.63383"
                        y3="-1.91396"
                        z3="0.51607"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.41106"
                        y3="-3.15744"
                        z3="0.06359"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.58033"
                        y3="2.29198"
                        z3="0.53876"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.92354"
                        y3="1.59874"
                        z3="-1.09299"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.43564"
                        y3="-3.30632"
                        z3="-1.45779"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.98147"
                        y3="-2.8232"
                        z3="-2.38731"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.20498"
                        y3="-1.59501"
                        z3="-1.93676"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.77945"
                        y3="3.86664"
                        z3="-1.28714"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.25398"
                        y3="2.56606"
                        z3="-1.95757"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.60459"
                        y3="3.24124"
                        z3="-0.33392"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C 8 H 19 O 2 P 1 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.25316099999992</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/C8H19O2PS3/c1-4-7-13-8-14-11(12,9-5-2)10-6-3/h4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,14,7,11,12,8,9,5,6,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:11.4,12.1/rA:33SSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;s2s7;s1s2;s7;s5;s6;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/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-18732.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=000076813-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=3GB</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">000076813</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 32 32 31 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 31.9720718 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000208 0.000061 0.082760 0.029875</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">-3.808754e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1459.5114473994</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.795948"
                                 y3="-1.969436"
                                 z3="0.896485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.171375"
                                 y3="-1.629777"
                                 z3="-1.118234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.028247"
                                 y3="-0.189472"
                                 z3="2.525916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="1.00064"
                                 y3="-0.57933"
                                 z3="0.778267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.956382"
                                 y3="-1.178254"
                                 z3="-0.562667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.263951"
                                 y3="0.740317"
                                 z3="-0.080367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.605349"
                                 y3="0.687113"
                                 z3="-0.377843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.173586"
                                 y3="0.222274"
                                 z3="-0.68926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.353434"
                                 y3="-1.966421"
                                 z3="-0.945935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.642128"
                                 y3="2.197197"
                                 z3="-0.046676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.949863"
                                 y3="-2.254392"
                                 z3="-0.284658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.125175"
                                 y3="1.922993"
                                 z3="-0.400218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.684626"
                                 y3="-2.506978"
                                 z3="-1.598168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.201429"
                                 y3="2.959034"
                                 z3="-1.032431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-5.000624"
                                 y3="0.105358"
                                 z3="0.476291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.267076"
                                 y3="0.480955"
                                 z3="-1.241852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.744447"
                                 y3="0.769012"
                                 z3="-1.547025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.506355"
                                 y3="0.345272"
                                 z3="0.181557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.750384"
                                 y3="-1.211806"
                                 z3="-1.470728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.164423"
                                 y3="-2.971419"
                                 z3="-1.3477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.275488"
                                 y3="2.802207"
                                 z3="-0.897188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.672399"
                                 y3="2.524306"
                                 z3="0.182289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.010125"
                                 y3="2.426818"
                                 z3="0.831201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.633828"
                                 y3="-1.913963"
                                 z3="0.516072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.411061"
                                 y3="-3.157441"
                                 z3="0.063594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.58033"
                                 y3="2.291978"
                                 z3="0.538761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.923539"
                                 y3="1.598743"
                                 z3="-1.092988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.435637"
                                 y3="-3.306321"
                                 z3="-1.457794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.981469"
                                 y3="-2.823195"
                                 z3="-2.387314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.204975"
                                 y3="-1.59501"
                                 z3="-1.936761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.779454"
                                 y3="3.866642"
                                 z3="-1.287135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.253982"
                                 y3="2.566055"
                                 z3="-1.957569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.604585"
                                 y3="3.241241"
                                 z3="-0.333921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 O 2 P 1 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.25316099999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19O2PS3/c1-4-7-13-8-14-11(12,9-5-2)10-6-3/h4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,14,7,11,12,8,9,5,6,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:11.4,12.1/rA:33SSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;s2s7;s1s2;s7;s5;s6;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.133227 0.000000 3.714754 6.510789 0.000000 2.274665 4.701687 2.064520 0.000000 3.214096 5.177492 3.243794 1.752215 0.000000 3.069265 4.300695 3.281762 1.738226 2.603431 0.000000 4.815880 2.823551 7.294163 5.862387 6.824227 4.878668 0.000000 3.601575 1.901083 6.129107 4.496706 5.319218 3.529275 1.537206 0.000000 1.924918 1.856859 5.162079 3.230876 3.423884 3.269797 4.235437 2.858185 0.000000 5.748346 4.237580 7.537130 6.342749 7.429687 5.117934 1.546408 2.543590 5.381439 0.000000 3.937943 6.209231 3.607298 2.781207 1.490760 4.027920 8.108166 6.617719 4.363322 8.804068 0.000000 4.530249 5.621215 3.720256 2.768746 3.214814 1.497576 5.862321 4.631991 4.644228 5.784632 4.559977 0.000000 5.156335 6.928533 5.012234 4.070264 2.413420 4.954762 8.967446 7.437069 5.108782 9.688716 1.526101 5.254571 0.000000 5.385656 5.695644 5.090401 4.054305 4.518594 2.415169 5.356792 4.358709 5.165771 5.001215 5.940780 1.525248 6.506151 0.000000 4.707508 2.983179 7.327545 6.047740 7.150316 5.331866 1.106448 2.170310 4.429107 2.185819 8.328127 6.449611 9.303830 6.122178 0.000000 5.528823 2.976984 8.238160 6.670034 7.442621 5.657612 1.107653 2.180590 4.625344 2.182772 8.713004 6.606716 9.443923 6.007435 1.778788 0.000000 4.155296 2.473928 6.347137 4.609847 5.182528 3.346994 2.199239 1.104012 3.127110 2.809262 6.569605 4.197715 7.215796 3.706641 3.102351 2.557296 0.000000 2.965550 2.456120 5.132698 3.675591 4.773994 2.810562 2.198991 1.103924 2.818579 2.836061 6.061842 4.001959 7.044927 3.954442 2.523055 3.109033 1.795617 0.000000 2.485916 2.481965 4.973844 2.919604 2.855220 2.602453 4.434078 2.922188 1.099327 5.366088 4.023130 3.806662 4.622015 4.300460 4.856989 4.828906 2.811716 2.870187 0.000000 2.485178 2.424977 5.739100 3.863848 3.683903 4.174131 5.115218 3.830138 1.098709 6.364094 4.309470 5.485914 4.877675 6.093867 5.244992 5.363008 4.065345 3.890996 1.811850 0.000000 6.171956 4.572790 7.772056 6.486869 7.402174 5.052236 2.202760 2.813090 5.592905 1.106270 8.840254 5.494284 9.593864 4.481704 3.112115 2.547597 2.626834 3.214040 5.372858 6.573921 0.000000 6.669600 5.020248 8.494535 7.383576 8.512474 6.204181 2.197185 3.507565 6.331902 1.104936 9.869012 6.848935 10.772083 6.013850 2.527653 2.523440 3.826812 3.843439 6.396658 7.270881 1.787137 0.000000 5.446306 4.578183 6.795511 5.843586 7.109052 4.684332 2.200603 2.805640 5.432934 1.105813 8.461696 5.304860 9.457979 4.636115 2.548769 3.108675 3.163261 2.648810 5.400405 6.479706 1.788481 1.787105 0.000000 4.446426 7.004463 3.096971 2.963726 2.125740 4.330937 8.686122 7.235829 5.197403 9.257957 1.106738 4.674950 2.196419 6.158354 8.867525 9.383604 7.220604 6.551175 4.864331 5.255004 9.316482 10.315789 8.796119 0.000000 3.519939 5.907120 3.875360 3.024351 2.125116 4.452339 8.012832 6.570962 4.075426 8.856172 1.107738 5.261125 2.192378 6.595075 8.108591 8.596273 6.677604 6.038534 4.016762 3.848434 9.008354 9.881228 8.544285 1.801703 0.000000 4.892271 6.380007 3.210453 2.939016 3.660201 2.126929 6.455879 5.328361 5.380080 6.250656 4.819037 1.106796 5.659020 2.194305 6.934996 7.303243 5.037224 4.540733 4.663344 6.228624 6.050858 7.265200 5.599722 4.680524 5.532817 0.000000 4.907699 6.031760 4.037963 3.016180 2.827372 2.125213 6.630903 5.295125 4.844644 6.675395 4.068585 1.105646 4.495951 2.195386 7.255127 7.278499 4.762845 4.776988 3.897658 5.521482 6.317800 7.757659 6.292581 4.225313 4.919009 1.805816 0.000000 5.890617 7.796969 5.601805 4.922972 3.387717 5.972901 9.942497 8.422702 5.964116 10.709145 2.165716 6.278802 1.105745 7.573911 10.218770 10.417904 8.256507 8.013292 5.593029 5.611145 10.654205 11.783823 10.461323 2.545134 2.536867 6.593934 5.522986 0.000000 5.077511 6.394709 5.655525 4.356549 2.661949 5.040390 8.597677 7.074106 4.647905 9.423489 2.178462 5.469980 1.103256 6.557324 8.971648 8.959240 6.811472 6.837726 4.166945 4.276820 9.302099 10.492286 9.316859 3.111579 2.538511 6.057235 4.727370 1.792212 0.000000 5.759923 7.421707 5.160346 4.320966 2.667956 4.942835 9.233641 7.700775 5.658232 9.809408 2.177047 4.921634 1.103220 6.130702 9.667322 9.721743 7.350848 7.300268 4.991955 5.574220 9.609083 10.909705 9.556390 2.538568 3.108173 5.303362 4.014594 1.791982 1.791202 0.000000 6.427277 6.771130 5.705340 4.907288 5.230773 3.390566 6.319202 5.409750 6.220149 5.806835 6.571354 2.164236 7.011405 1.105775 7.118022 6.930040 4.699014 5.035240 5.307047 7.109248 5.180494 6.751850 5.431437 6.694356 7.336508 2.540643 2.547546 8.052838 7.128337 6.479649 0.000000 5.386096 5.178868 5.736126 4.353426 4.566324 2.669356 4.996034 3.952974 4.772372 4.800353 6.024945 2.177371 6.432532 1.103500 5.874463 5.476404 3.098439 3.818497 3.841310 5.644861 4.165656 5.825803 4.680303 6.426860 6.629175 3.109901 2.534717 7.531740 6.300543 6.098950 1.791368 0.000000 5.357394 5.561508 5.184618 4.290743 5.113004 2.659561 4.746747 3.979974 5.296705 4.180226 6.545113 2.175832 7.282697 1.103275 5.460345 5.493846 3.487484 3.502725 4.598175 6.319676 3.739726 5.144240 3.690325 6.727760 7.084862 2.537031 3.108922 8.338915 7.338501 7.006446 1.793128 1.793051 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H19O2PS3</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="0.043098"
                                 y3="-1.413313"
                                 z3="1.239426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.570647"
                                 y3="-2.054531"
                                 z3="-0.365032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.487998"
                                 y3="1.267719"
                                 z3="2.03562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="1.387698"
                                 y3="0.299431"
                                 z3="0.58166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.291612"
                                 y3="-0.325371"
                                 z3="-0.783191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.232544"
                                 y3="1.20703"
                                 z3="-0.347488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.453564"
                                 y3="-0.03047"
                                 z3="0.209634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.000496"
                                 y3="-0.205642"
                                 z3="-0.260376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.720865"
                                 y3="-1.918884"
                                 z3="-0.453521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.839853"
                                 y3="1.465119"
                                 z3="0.282924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.557144"
                                 y3="-1.061684"
                                 z3="-0.502767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.710217"
                                 y3="2.464774"
                                 z3="-1.005245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.162888"
                                 y3="-1.402603"
                                 z3="-1.861381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.522208"
                                 y3="3.10611"
                                 z3="-1.634688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.574643"
                                 y3="-0.499045"
                                 z3="1.204623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.141229"
                                 y3="-0.557464"
                                 z3="-0.480504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.838344"
                                 y3="0.236717"
                                 z3="-1.258809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.28511"
                                 y3="0.244954"
                                 z3="0.449437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.404731"
                                 y3="-1.170065"
                                 z3="-1.19369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.328795"
                                 y3="-2.913564"
                                 z3="-0.706609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.751786"
                                 y3="1.949932"
                                 z3="-0.707547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.882931"
                                 y3="1.585155"
                                 z3="0.627109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.185022"
                                 y3="2.010409"
                                 z3="0.987676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.223347"
                                 y3="-0.414914"
                                 z3="0.099504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.319121"
                                 y3="-1.973159"
                                 z3="0.080022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.167098"
                                 y3="3.114284"
                                 z3="-0.234276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.472745"
                                 y3="2.198296"
                                 z3="-1.760224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.107191"
                                 y3="-1.960131"
                                 z3="-1.719514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.473458"
                                 y3="-2.028402"
                                 z3="-2.45319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.382125"
                                 y3="-0.484924"
                                 z3="-2.433126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.236165"
                                 y3="4.050259"
                                 z3="-2.134189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.971378"
                                 y3="2.436577"
                                 z3="-2.388136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.280426"
                                 y3="3.332025"
                                 z3="-0.865739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 O 2 P 1 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.25316099999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19O2PS3/c1-4-7-13-8-14-11(12,9-5-2)10-6-3/h4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,14,7,11,12,8,9,5,6,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:11.4,12.1/rA:33SSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;s2s7;s1s2;s7;s5;s6;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5103300 0.2378208 0.2069427</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= 9591 NPrTT= 44303 LenC2= 8287 LenP2D= 23943.</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= 210 RedAO= T EigKep= 6.37D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.75406332628</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.88469616325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130632836976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2000.99221738387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107521220617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1999.42721656741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.565000816462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.04744303334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.620226465935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.17166086301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124217829668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19626176854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024600905532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19758918615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001327417610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19897520150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001386015351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19900471483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029513326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19900717187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002457038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19915100527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143833400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19915145858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19915128895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000169627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19915171861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000429663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19915172950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19915173137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19915173157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19915173147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.19915173152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-2001.19915173</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.994472037212e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.654123381089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.198940744745e+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=250283734.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153784 IEndB=      153784 NGot=   402653184 MDV=   157066311</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066311 LenY=   157021770</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652640 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=250139751.</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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 4.34D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.29D+02 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 7.84D-01 1.62D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 3.84D-04 2.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 3.44D-08 2.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 2.03D-12 1.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 3.77D-16 2.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 457 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 185.38 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">226.660 14.592 177.636 17.066 10.894 151.832</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">386.615 85.534 338.064 66.292 45.091 310.178</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">PT1699.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T02:24:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-88.10531 -88.08580 -88.06631 -76.49330 -18.80083 -18.79907 -9.96272 -9.96167 -9.95873 -9.92082 -9.90161 -9.90109 -9.89982 -9.88870 -7.70527 -7.68667 -7.66682 -6.46392 -5.72923 -5.72378 -5.71439 -5.71005 -5.70512 -5.69580 -5.69321 -5.67958 -5.67921 -4.68044 -4.68006 -4.67934 -0.96256 -0.93001 -0.75342 -0.72471 -0.70790 -0.69161 -0.67524 -0.65705 -0.61090 -0.58081 -0.56611 -0.55080 -0.52426 -0.51688 -0.46440 -0.43646 -0.43239 -0.42416 -0.41986 -0.41547 -0.38706 -0.38342 -0.37658 -0.37286 -0.36240 -0.35338 -0.35033 -0.34907 -0.33518 -0.33147 -0.31784 -0.31534 -0.30342 -0.29877 -0.29652 -0.29226 -0.27688 -0.25889 -0.25150 -0.22936 -0.21885 -0.21306 -0.19595</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.10549 -0.04200 -0.03208 -0.02442 0.01108 0.02378 0.02486 0.07299 0.07826 0.09006 0.09425 0.10069 0.10687 0.10878 0.11481 0.12097 0.14196 0.14516 0.15228 0.15989 0.16089 0.16468 0.16773 0.17351 0.18116 0.18301 0.18403 0.18524 0.18862 0.19046 0.21175 0.21544 0.23384 0.24943 0.25513 0.25773 0.26436 0.26817 0.27126 0.27489 0.28448 0.28932 0.29306 0.30306 0.30424 0.32102 0.32577 0.33450 0.34432 0.35305 0.38777 0.40289 0.41911 0.43662 0.44551 0.44832 0.45745 0.48156 0.48831 0.52144 0.53119 0.55774 0.57679 0.58034 0.59231 0.61831 0.62815 0.63903 0.65153 0.66487 0.70724 0.75013 0.76939 0.78374 0.80345 0.82792 0.84110 0.86253 0.87543 0.88409 0.91051 0.92470 0.94634 0.95363 0.96494 0.97332 1.00552 1.02471 1.04303 1.06092 1.06355 1.07196 1.07912 1.08426 1.09106 1.09525 1.10022 1.11597 1.13324 1.17488 1.19233 1.20022 1.23860 1.25773 1.34437 1.51298 1.62940 4.59875 4.65450 4.69952 5.10976 5.12020 5.13248 5.13576 5.14114 5.14938 5.17846 5.22533 5.24646 6.25491 7.27583 7.30098 7.41880 22.46803 22.47806 22.48556 22.52861 22.60782 22.60923 22.61077 22.65099 41.42238 41.48758 166.62164 191.46296 191.52256 191.65701</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S S P 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.081557 0.219246 -0.232393 0.559842 -0.471158 -0.480946 -0.328447 -0.602289 -0.848130 -0.673042 -0.216973 -0.204326 -0.651613 -0.655272 0.221686 0.210225 0.246915 0.276321 0.332360 0.307887 0.208133 0.222854 0.215898 0.236209 0.219076 0.228222 0.231104 0.213032 0.229956 0.230750 0.214687 0.225652 0.232978</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S S S P O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.081557 0.219246 -0.232393 0.559842 -0.471158 -0.480946 0.103464 -0.079054 -0.207884 -0.026157 0.238312 0.255000 0.022125 0.018044</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">1.30016312e-01 3.42575973e-01 -1.46729303e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.26660262e+02 1.45920020e+01 1.77636270e+02 1.70661085e+01 1.08943483e+01 1.51831693e+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">-12.7330 -8.9539 -4.3057 0.0017 0.0021 0.0024 14.3611 23.1361 27.4403</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">12.0663 22.4241 27.3994 30.2776 35.9435 48.3381 56.9522 66.1037 68.2340 98.0013 114.1997 124.4830 133.3373 178.0291 206.9914 213.2696 217.9313 229.4978 242.9640 257.5366 285.0006 288.9509 316.4484 320.9589 332.8261 404.6211 452.5529 544.4987 579.5917 659.3610 668.5586 687.4380 691.2371 746.3273 808.8544 809.9809 826.6514 855.2838 860.5614 872.8911 904.3683 1016.3166 1024.4504 1047.5286 1059.1435 1102.9195 1103.9735 1104.4496 1131.0489 1134.0071 1154.4051 1220.4564 1232.9932 1251.9683 1254.0258 1265.0019 1287.6896 1336.8423 1352.0886 1354.3264 1390.5196 1393.3929 1394.4566 1396.2033 1445.6669 1457.8229 1458.2326 1475.0475 1476.3675 1477.6857 1478.4209 1486.1826 1488.0027 1488.5735 2977.3561 2981.3257 2989.3515 2991.5632 2994.7622 2995.1804 3013.5639 3038.5821 3045.4070 3058.3048 3060.3273 3074.0237 3079.3442 3089.8835 3091.3917 3094.0124 3107.1151 3107.8719 3153.9961</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">4.1749 3.9946 2.9205 1.9638 2.7720 2.5438 2.3850 3.4264 3.2291 5.2625 4.1149 5.6204 3.9568 3.6331 2.7695 3.3852 2.3290 1.2677 1.3774 1.8574 3.6175 4.6702 5.8488 5.5402 3.8841 5.8045 8.5885 11.5766 9.0222 6.6250 6.9037 5.8693 5.6990 1.0877 1.0879 1.0925 1.5587 1.1917 4.2159 3.6596 1.8795 2.4550 2.7021 2.8095 1.1980 2.2235 2.2151 1.9115 1.4087 1.4377 1.1112 1.3727 1.1015 1.1495 1.1362 1.2057 1.1020 1.4229 1.2541 1.2597 1.2033 1.1748 1.2336 1.1369 1.0909 1.0401 1.0404 1.0508 1.0523 1.0502 1.0458 1.0821 1.0784 1.0786 1.0352 1.0558 1.0608 1.0455 1.0460 1.0376 1.0570 1.1005 1.1077 1.1078 1.0547 1.1017 1.0995 1.0983 1.0982 1.1075 1.1025 1.1020 1.1117</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0004 0.0012 0.0013 0.0011 0.0021 0.0035 0.0046 0.0088 0.0089 0.0298 0.0316 0.0513 0.0414 0.0678 0.0699 0.0907 0.0652 0.0393 0.0479 0.0726 0.1731 0.2297 0.3451 0.3363 0.2535 0.5599 1.0363 2.0222 1.7857 1.6970 1.8181 1.6342 1.6044 0.3570 0.4193 0.4223 0.6276 0.5136 1.8395 1.6429 0.9057 1.4941 1.6709 1.8164 0.7918 1.5936 1.5906 1.3737 1.0617 1.0893 0.8725 1.2047 0.9867 1.0616 1.0528 1.1367 1.0766 1.4983 1.3508 1.3613 1.3708 1.3438 1.4133 1.3057 1.3434 1.3024 1.3034 1.3470 1.3513 1.3511 1.3468 1.4082 1.4068 1.4082 5.4068 5.5293 5.5853 5.5128 5.5272 5.4845 5.6558 5.9867 6.0529 6.1046 5.8198 6.1339 6.1425 6.1779 6.1835 6.2465 6.2709 6.2711 6.5155</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.1579 0.2582 0.3695 0.6962 0.4428 2.1893 0.8348 0.5035 2.1816 2.7931 1.3510 2.6348 0.2120 2.8935 1.6561 7.5983 1.7512 0.5844 2.3657 3.7337 6.8000 0.0799 6.3123 1.2448 0.3284 9.9991 50.5782 159.3062 10.1131 98.6932 48.2696 69.5111 22.5629 8.0735 2.6517 2.7575 5.6490 0.7842 181.1167 91.9324 14.0984 127.0728 93.1101 1.7199 1.9785 10.9508 15.1001 8.7267 4.6933 4.6146 1.2124 2.7644 23.1479 0.4446 0.0690 5.0730 0.7122 3.2077 5.0855 9.7862 10.0079 26.4453 26.3208 5.3832 7.3957 13.9523 13.6434 3.2960 3.8665 10.1283 18.5816 19.4913 0.5689 10.5850 30.6397 30.7599 22.0505 20.1224 26.3342 25.1218 20.0418 2.0813 11.3109 8.0763 7.5350 31.0390 54.8654 29.0542 27.4156 39.2101 34.7059 31.4666 0.4860</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">16 16 16 15 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 1 1 1 1</array>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.25316099999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H19O2PS3/c1-4-7-13-8-14-11(12,9-5-2)10-6-3/h4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,14,7,11,12,8,9,5,6,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:11.4,12.1/rA:33SSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;s2s7;s1s2;s7;s5;s6;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
