<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.5284"
                        y3="1.9106"
                        z3="-0.1502"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-0.1041"
                        y3="0.3266"
                        z3="1.0618"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.2422"
                        y3="3.0537"
                        z3="0.2987"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.4553"
                        y3="1.4473"
                        z3="-1.5219"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.9814"
                        y3="-0.8812"
                        z3="0.5428"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.5957"
                        y3="-0.0436"
                        z3="0.3023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.2158"
                        y3="-0.9785"
                        z3="-0.8971"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2205"
                        y3="-1.0218"
                        z3="1.3245"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6877"
                        y3="0.8907"
                        z3="0.6208"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0369"
                        y3="-1.4410"
                        z3="0.4421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7566"
                        y3="-2.3667"
                        z3="-1.2639"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.3341"
                        y3="-1.7996"
                        z3="0.6086"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.9127"
                        y3="0.6530"
                        z3="-0.2653"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2432"
                        y3="-1.7453"
                        z3="-0.4492"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7615"
                        y3="-2.9154"
                        z3="-0.2503"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.3944"
                        y3="-0.7882"
                        z3="-0.1726"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.2309"
                        y3="2.2262"
                        z3="0.2310"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.7323"
                        y3="3.4733"
                        z3="-0.4622"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9642"
                        y3="-0.2618"
                        z3="-1.2503"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3012"
                        y3="-0.8720"
                        z3="-1.4926"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9693"
                        y3="-1.5655"
                        z3="2.2454"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6377"
                        y3="-0.0619"
                        z3="1.6484"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.3951"
                        y3="1.9333"
                        z3="0.4670"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9803"
                        y3="0.7962"
                        z3="1.6760"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2932"
                        y3="-1.6618"
                        z3="1.4878"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2529"
                        y3="-2.1501"
                        z3="0.1516"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.2263"
                        y3="-2.3120"
                        z3="-2.2539"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9278"
                        y3="-3.0802"
                        z3="-1.3558"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.0297"
                        y3="-2.2126"
                        z3="1.3478"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.9132"
                        y3="-1.1156"
                        z3="-0.0248"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.6627"
                        y3="0.8899"
                        z3="-1.3074"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.7208"
                        y3="1.3312"
                        z3="0.0315"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.5740"
                        y3="-2.7770"
                        z3="-0.2837"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.9480"
                        y3="-1.6693"
                        z3="-1.5036"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.2609"
                        y3="-3.6472"
                        z3="0.3963"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.5632"
                        y3="-3.4531"
                        z3="-0.7687"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.7978"
                        y3="-0.9777"
                        z3="0.8296"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.2075"
                        y3="-0.9605"
                        z3="-0.8861"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.3137"
                        y3="2.3494"
                        z3="1.3149"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.8371"
                        y3="1.3779"
                        z3="-0.0865"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.7856"
                        y3="3.6459"
                        z3="-0.2206"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.6420"
                        y3="3.3839"
                        z3="-1.5496"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.1647"
                        y3="4.3564"
                        z3="-0.1518"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C 12 H 25 N 2 O 2 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.1793609999998</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/C12H25N2O2PS/c1-2-18(15,16)17(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,11,12,13,14,7,8,9,10,5,6,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:15.1,16.1/rA:43SPO1O1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/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-32174.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=000178603.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="44">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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 4 17 5 6 7 8 9 10 11 19 20 12 21 22 13 23 24 14 25 26 15 27 28 15 29 30 16 31 32 16 33 34 35 36 37 38 18 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">2.0924 1.4498 1.4497 1.773 1.7048 1.7143 1.4621 1.4718 1.472 1.472 1.5343 1.0948 1.0966 1.5354 1.0985 1.0956 1.5305 1.0937 1.0991 1.5304 1.0991 1.0963 1.5291 1.0971 1.0975 1.5201 1.0958 1.0975 1.5224 1.0975 1.0959 1.5224 1.096 1.0976 1.0974 1.0957 1.0968 1.0954 1.5123 1.094 1.0899 1.0944 1.0948 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 2 3 3 4 1 1 5 2 2 7 2 2 9 5 5 5 11 11 19 5 5 5 12 12 21 6 6 6 13 13 23 6 6 6 14 14 25 7 7 7 15 15 27 8 8 8 15 15 29 9 9 9 16 16 31 10 10 10 16 16 33 11 11 11 12 12 35 13 13 13 14 14 37 1 1 1 18 18 39 17 17 17 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 4 17 4 17 17 5 6 6 7 8 8 9 10 10 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 16 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 18 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">104.8836 106.9122 107.4869 121.2078 107.6659 107.984 99.6433 99.7804 105.435 116.6816 116.2342 112.4408 114.3652 115.069 111.0775 110.6192 112.5667 113.2434 105.9164 104.5975 109.3532 114.2898 107.4578 113.1977 107.8176 107.787 105.8352 111.7112 112.0951 110.5272 106.3058 109.2334 106.7491 111.6962 110.5463 111.9939 109.2905 106.3049 106.7947 113.4422 108.7542 110.0022 109.5527 108.5726 106.2698 111.2286 109.6807 109.6382 110.0974 109.2785 106.8141 111.4097 109.5049 109.7115 109.5252 109.6352 106.9492 111.4202 109.702 109.4945 109.6406 109.5347 106.943 111.02 109.2734 110.0786 109.1726 110.6057 106.5765 110.1706 109.6068 110.1274 109.6027 110.1243 107.1565 111.5059 107.8027 109.4453 109.6436 108.8984 109.522 110.363 111.1359 111.306 108.1523 108.0119 107.7424</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">3 3 4 4 17 17 2 2 2 3 3 3 4 4 4 1 1 6 6 1 1 5 5 2 2 2 8 8 8 2 2 2 7 7 7 2 2 2 10 10 10 2 2 2 9 9 9 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 1 1 1 39 39 39 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">2 2 2 2 2 2 17 17 17 17 17 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">5 6 5 6 5 6 18 39 40 18 39 40 18 39 40 7 8 7 8 9 10 9 10 11 19 20 11 19 20 12 21 22 12 21 22 13 23 24 13 23 24 14 25 26 14 25 26 15 27 28 15 27 28 15 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 16 33 34 16 33 34 16 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 41 42 43 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-174.388 77.9603 55.7325 -51.9192 -59.9979 -167.6496 -172.5163 -52.1169 66.9332 -59.9987 60.4007 179.4509 72.4635 -167.1371 -48.0869 -43.0466 93.3337 59.9955 -163.6241 -77.0617 152.5699 179.9979 49.6294 -158.8729 82.8548 -41.8296 63.1561 -55.1162 -179.8006 -162.74 77.6664 -38.8199 -24.569 -144.1627 99.3511 170.1668 50.971 -67.9832 -57.5312 -176.727 64.3188 -170.5275 67.5465 -51.412 57.5287 -64.3973 176.6442 -39.388 -161.5601 82.4343 82.8654 -39.3067 -155.3123 -161.644 76.1839 -39.8217 -34.9891 -157.0242 85.987 84.4023 -37.6328 -154.6216 -161.7618 76.2031 -40.7857 55.6541 -65.6603 177.247 178.2228 56.9084 -60.1843 -66.9382 171.7474 54.6547 -55.6624 -177.2626 65.6638 66.9839 -54.6164 -171.6899 -178.0969 60.3028 -56.7707 -19.1227 101.3471 -141.9345 102.6046 -136.9256 -20.2071 -141.739 -21.2691 95.4493 56.5819 -63.9476 179.0887 178.3749 57.8454 -59.1183 -64.6051 174.8654 57.9017 -52.8064 67.8755 -174.4752 68.4962 -170.8219 -53.1726 -174.4436 -53.7617 63.8876 52.8183 -67.866 174.489 174.4543 53.7699 -63.8751 -68.4844 170.8312 53.1862 -179.5579 -59.5734 60.5229 61.1298 -178.8858 -58.7894 -58.6873 61.2972 -178.6065</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13861 NPrTT= 66881 LenC2= 12616 LenP2D= 38681.</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= 246 RedAO= T EigKep= 2.02D-03 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 33 out of a maximum of 258</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="123">0.00051 0.00234 0.00456 0.00476 0.00540 0.00677 0.00717 0.00865 0.01078 0.01149 0.01276 0.01554 0.01797 0.02191 0.02341 0.02446 0.02758 0.02989 0.03379 0.04010 0.04236 0.04314 0.04399 0.04433 0.04573 0.04821 0.04900 0.04930 0.04985 0.04998 0.05105 0.05545 0.05616 0.05788 0.05801 0.05831 0.05894 0.06156 0.06252 0.06808 0.06948 0.07697 0.07869 0.07974 0.08006 0.08048 0.08131 0.08150 0.08215 0.08454 0.08870 0.08943 0.09293 0.09409 0.09622 0.09770 0.09881 0.10237 0.11456 0.11962 0.12027 0.12309 0.12498 0.14449 0.15926 0.16018 0.16040 0.16120 0.16482 0.16740 0.18236 0.18781 0.19857 0.21202 0.21627 0.21977 0.22482 0.26366 0.26768 0.27503 0.28049 0.28197 0.28534 0.29196 0.29306 0.29582 0.29632 0.30192 0.31061 0.31362 0.33291 0.33646 0.33823 0.33852 0.33887 0.33973 0.33980 0.34002 0.34026 0.34036 0.34096 0.34146 0.34156 0.34166 0.34181 0.34223 0.34256 0.34269 0.34309 0.34326 0.34352 0.34358 0.34382 0.34558 0.34852 0.35097 0.35282 0.35530 0.36365 0.39786 0.43109 0.61158 0.75858</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.85924542D-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">0.00159613 0.00000188 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000112 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="259">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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
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                     </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">0.000131 0.000011 0.008044 0.001596</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">-9.548234e-08</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="44">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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 4 17 5 6 7 8 9 10 11 19 20 12 21 22 13 23 24 14 25 26 15 27 28 15 29 30 16 31 32 16 33 34 35 36 37 38 18 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">2.9264 1.6671 1.6848 1.9666 1.7443 1.7366 1.4898 1.4992 1.4956 1.4813 1.5539 1.1108 1.103 1.5585 1.105 1.1114 1.5474 1.1058 1.111 1.5479 1.1126 1.0991 1.5544 1.1071 1.1065 1.545 1.1055 1.1069 1.5468 1.1061 1.1078 1.5474 1.1075 1.1073 1.1069 1.1055 1.1116 1.1056 1.5268 1.1028 1.1028 1.1067 1.1038 1.1039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 2 3 3 4 1 1 5 2 2 7 2 2 9 5 5 5 11 11 19 5 5 5 12 12 21 6 6 6 13 13 23 6 6 6 14 14 25 7 7 7 15 15 27 8 8 8 15 15 29 9 9 9 16 16 31 10 10 10 16 16 33 11 11 11 12 12 35 13 13 13 14 14 37 1 1 1 18 18 39 17 17 17 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 4 17 4 17 17 5 6 6 7 8 8 9 10 10 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 16 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 18 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">114.0165 99.5376 123.1138 114.6937 102.9641 102.3998 95.8091 89.6897 107.1975 129.4388 115.3021 112.801 116.1237 130.4665 113.1941 110.3744 107.06 110.2604 109.6655 114.553 104.5225 110.2516 108.4528 110.6645 109.891 109.6326 107.9057 111.9117 109.0892 107.0469 110.2679 110.2302 108.1718 111.1808 106.7174 109.5765 109.4633 112.0982 107.5969 110.6671 108.2796 110.979 110.3547 109.7832 106.6914 110.6521 108.7322 110.1006 111.2892 109.2483 106.7415 111.1917 108.89 107.9354 111.0156 110.4335 107.2386 110.0055 108.7787 108.6595 110.6492 110.093 108.6073 109.9106 109.7538 110.504 108.9356 110.6454 107.0334 111.0001 109.8678 109.5887 109.4945 109.8675 106.9348 107.9452 104.3418 104.2488 113.7677 113.986 111.5386 110.2081 110.422 110.2555 108.7386 108.6717 108.4942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">3 3 4 4 17 17 2 2 2 3 3 3 4 4 4 1 1 6 6 1 1 5 5 2 2 2 8 8 8 2 2 2 7 7 7 2 2 2 10 10 10 2 2 2 9 9 9 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 1 1 1 39 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">2 2 2 2 2 2 17 17 17 17 17 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">5 6 5 6 5 6 18 39 40 18 39 40 18 39 40 7 8 7 8 9 10 9 10 11 19 20 11 19 20 12 21 22 12 21 22 13 23 24 13 23 24 14 25 26 14 25 26 15 27 28 15 27 28 15 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 16 33 34 16 33 34 16 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 41 42 43 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">170.4354 63.1792 47.8446 -59.4116 -63.8432 -171.0995 172.5076 -66.1556 50.9668 -57.0429 64.2939 -178.5837 62.2679 -176.3953 -59.273 -41.5436 119.1711 49.9342 -149.3511 -80.1368 94.0962 -176.1223 -1.8893 -130.976 109.7175 -3.4162 67.9229 -51.3836 -164.5173 160.181 39.8218 -78.3589 -35.8819 -156.241 85.5782 120.3917 -1.9056 -118.7323 -54.8377 -177.1349 66.0384 -117.1278 123.5649 7.344 57.2395 -62.0678 -178.2887 -28.7462 -149.8181 93.3988 88.968 -32.1039 -148.8871 -153.9009 85.0272 -31.756 -28.6049 -151.1202 92.2647 90.8855 -31.6298 -148.2449 -150.6765 86.8082 -29.8069 52.128 -70.5008 173.397 173.7495 51.1208 -64.9815 -66.8839 170.4874 54.3851 -56.812 -178.1565 63.7743 60.8416 -60.5028 -178.572 -179.8474 58.8081 -59.2611 -33.5053 86.2823 -155.9044 86.3293 -153.883 -36.0697 -156.3478 -36.5601 81.2532 64.8996 -55.3848 -172.7851 -174.0892 65.6264 -51.7739 -56.4747 -176.7592 65.8406 -53.0314 68.2201 -174.5644 68.3629 -170.3856 -53.1702 -172.8265 -51.5751 65.6404 55.0906 -66.38 176.4602 175.3099 53.8393 -63.3205 -64.6279 173.9016 56.7417 179.4457 -60.3997 59.481 64.1606 -175.6849 -55.8042 -65.2599 54.8946</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.5284"
                                 y3="1.9106"
                                 z3="-0.1502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.1041"
                                 y3="0.3266"
                                 z3="1.0618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.2422"
                                 y3="3.0537"
                                 z3="0.2987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.4553"
                                 y3="1.4473"
                                 z3="-1.5219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.9814"
                                 y3="-0.8812"
                                 z3="0.5428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.5957"
                                 y3="-0.0436"
                                 z3="0.3023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.2158"
                                 y3="-0.9785"
                                 z3="-0.8971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.2205"
                                 y3="-1.0218"
                                 z3="1.3245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.6877"
                                 y3="0.8907"
                                 z3="0.6208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0369"
                                 y3="-1.4410"
                                 z3="0.4421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.7566"
                                 y3="-2.3667"
                                 z3="-1.2639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.3341"
                                 y3="-1.7996"
                                 z3="0.6086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.9127"
                                 y3="0.6530"
                                 z3="-0.2653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2432"
                                 y3="-1.7453"
                                 z3="-0.4492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.7615"
                                 y3="-2.9154"
                                 z3="-0.2503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.3944"
                                 y3="-0.7882"
                                 z3="-0.1726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.2309"
                                 y3="2.2262"
                                 z3="0.2310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.7323"
                                 y3="3.4733"
                                 z3="-0.4622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.9642"
                                 y3="-0.2618"
                                 z3="-1.2503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3012"
                                 y3="-0.8720"
                                 z3="-1.4926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.9693"
                                 y3="-1.5655"
                                 z3="2.2454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.6377"
                                 y3="-0.0619"
                                 z3="1.6484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.3951"
                                 y3="1.9333"
                                 z3="0.4670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.9803"
                                 y3="0.7962"
                                 z3="1.6760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.2932"
                                 y3="-1.6618"
                                 z3="1.4878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2529"
                                 y3="-2.1501"
                                 z3="0.1516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.2263"
                                 y3="-2.3120"
                                 z3="-2.2539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.9278"
                                 y3="-3.0802"
                                 z3="-1.3558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.0297"
                                 y3="-2.2126"
                                 z3="1.3478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.9132"
                                 y3="-1.1156"
                                 z3="-0.0248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.6627"
                                 y3="0.8899"
                                 z3="-1.3074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.7208"
                                 y3="1.3312"
                                 z3="0.0315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.5740"
                                 y3="-2.7770"
                                 z3="-0.2837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.9480"
                                 y3="-1.6693"
                                 z3="-1.5036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.2609"
                                 y3="-3.6472"
                                 z3="0.3963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.5632"
                                 y3="-3.4531"
                                 z3="-0.7687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.7978"
                                 y3="-0.9777"
                                 z3="0.8296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.2075"
                                 y3="-0.9605"
                                 z3="-0.8861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.3137"
                                 y3="2.3494"
                                 z3="1.3149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.8371"
                                 y3="1.3779"
                                 z3="-0.0865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.7856"
                                 y3="3.6459"
                                 z3="-0.2206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.6420"
                                 y3="3.3839"
                                 z3="-1.5496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.1647"
                                 y3="4.3564"
                                 z3="-0.1518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 25 N 2 O 2 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.1793609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H25N2O2PS/c1-2-18(15,16)17(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,11,12,13,14,7,8,9,10,5,6,3,4,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:15.1,16.1/rA:43SPO1O1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.092381 0.000000 1.449832 2.835219 0.000000 1.449673 2.871307 2.526185 0.000000 2.911976 1.704832 4.127980 3.156213 0.000000 2.921550 1.714281 3.380125 3.123634 2.720452 0.000000 3.062234 2.698650 4.451330 2.617870 1.462095 3.196425 0.000000 3.692819 2.700178 4.871022 4.161055 1.471799 4.070031 2.438607 0.000000 3.460916 2.680985 3.280669 3.844401 4.075292 1.472013 4.586419 5.314440 0.000000 4.262019 2.691497 4.841884 4.290761 3.071425 1.472049 3.547875 4.368045 2.427406 0.000000 4.587385 4.015588 5.984785 4.038136 2.464104 4.368946 1.534310 2.953604 5.823620 4.261220 0.000000 4.713100 4.067842 6.036595 4.834137 2.526457 5.242164 2.725533 1.535445 6.595448 5.385532 2.513238 0.000000 4.617161 4.046377 4.421994 4.614042 5.192207 2.485138 5.418715 6.553515 1.530457 2.898944 6.500519 7.700328 0.000000 5.261176 4.053374 5.709269 5.002228 4.424701 2.484913 4.546568 5.789774 2.898616 1.530416 5.103712 6.662039 2.496776 0.000000 5.318555 4.521486 6.704757 5.095947 2.817043 5.247647 2.561078 2.521586 6.703655 5.067338 1.529144 1.520062 7.568266 6.120876 0.000000 5.614088 4.601434 5.676538 5.507963 5.423990 2.934737 5.659987 6.786220 2.522105 2.522263 6.443400 7.833449 1.522395 1.522435 7.465783 0.000000 1.772970 3.122649 2.608747 2.613828 3.363689 4.449713 3.545862 3.427150 5.111568 5.630900 4.853289 4.191264 6.361218 6.797151 5.191265 7.290000 0.000000 2.719660 4.502162 3.098820 3.226820 4.799724 5.628910 4.723075 4.864171 6.100747 6.907487 5.974974 5.414079 7.221419 7.933508 6.392280 8.308676 1.512345 0.000000 2.826847 3.157513 4.273189 2.295990 2.136530 3.889867 1.094766 2.696829 5.144846 4.501503 2.115156 2.774340 6.028685 5.473532 2.945722 6.470729 2.907838 3.893848 0.000000 3.097825 2.850591 4.349156 2.324598 2.146068 2.739734 1.096565 3.412068 4.062892 3.087643 2.098719 3.804467 4.646380 3.796592 3.431016 4.878328 4.036506 5.084644 1.787910 0.000000 4.460758 3.046299 5.478812 5.055859 2.084001 4.336017 3.284454 1.098530 5.509981 4.395114 3.605877 2.143967 6.769290 5.870550 2.945900 6.851832 4.301538 5.770855 3.730895 4.151644 0.000000 3.402185 2.830636 4.452244 4.134169 2.153354 4.442296 3.056391 1.095616 5.506659 5.020853 3.817058 2.141438 6.861565 6.466742 3.429701 7.300273 2.722115 4.118400 2.982620 3.997671 1.750423 0.000000 2.988027 2.860761 2.432817 3.509516 4.396352 2.138761 4.835075 5.547223 1.093748 3.393351 6.222751 6.839468 2.116256 3.884687 7.114417 3.436983 4.641267 5.433714 5.174078 4.356578 5.869608 5.541264 0.000000 4.109485 2.978304 3.806633 4.738549 4.448919 2.123543 5.232366 5.520598 1.099087 2.723523 6.409771 6.910077 2.158361 3.323374 7.103159 2.815550 5.593705 6.661273 5.842147 4.857073 5.513654 5.683223 1.759868 0.000000 4.838028 2.987870 5.277926 5.126310 3.496479 2.123791 4.297409 4.561771 2.724440 1.099059 4.946677 5.697235 3.324822 2.159037 5.490218 2.816939 6.096193 7.444958 5.251918 4.029576 4.330374 5.186448 3.738604 2.559158 0.000000 4.444479 2.877890 5.303083 4.319703 2.599085 2.139524 2.926926 3.835787 3.394888 1.096298 3.332814 4.623015 3.886607 2.118046 4.106411 3.439317 5.594208 6.919624 3.985064 2.598492 3.886943 4.662377 4.251853 3.740106 1.762411 0.000000 5.013858 4.835994 6.434283 4.219550 3.379126 5.127132 2.154121 3.803892 6.532119 5.118782 1.097137 3.111861 7.101625 5.787359 2.159848 7.105452 5.173974 6.077493 2.297657 2.521743 4.568042 4.523289 6.839825 7.225905 5.903301 4.232904 0.000000 5.149862 4.303010 6.459954 4.555118 2.905711 4.282323 2.170367 3.618300 5.722485 3.835214 1.097469 3.359923 6.209381 4.472261 2.147497 5.914308 5.689805 6.855881 3.004769 2.299454 4.043226 4.589021 6.284859 6.284229 4.524683 2.809412 1.755795 0.000000 5.612832 4.859798 6.861753 5.865695 3.422394 6.119049 3.805340 2.166045 7.435218 6.182176 3.465791 1.095831 8.596248 7.506174 2.157819 8.677903 4.917913 6.106456 3.849940 4.875120 2.338733 2.579445 7.696905 7.635489 6.348389 5.416702 4.029190 4.205231 0.000000 4.542079 4.404468 5.895343 4.557065 2.995424 5.621758 2.838251 2.166712 6.929208 5.977254 2.784159 1.097455 8.026861 7.196575 2.148614 8.315362 3.750093 4.758555 2.455489 3.906446 3.022411 2.353037 7.023696 7.353097 6.411372 5.271612 3.040706 3.813637 1.760969 0.000000 4.466124 4.312082 4.354470 4.161085 5.303555 2.781195 5.240136 6.722614 2.160690 3.337225 6.322669 7.736904 1.097540 2.802992 7.541095 2.153875 6.235936 6.948694 5.743838 4.341785 7.097239 7.024081 2.417434 3.061883 4.024903 4.144565 6.769664 6.069327 8.709111 7.941118 0.000000 5.284205 4.835769 4.805857 5.405418 6.137689 3.424859 6.437409 7.442453 2.162131 3.880336 7.570286 8.661199 1.095934 3.446625 8.608010 2.154078 7.011915 7.770523 6.990700 5.691876 7.619033 7.661763 2.441529 2.453558 4.119721 4.915303 8.170567 7.300119 9.532178 8.974183 1.762661 0.000000 6.230658 4.845917 6.740708 5.967672 5.002882 3.424696 5.152965 6.264444 3.880164 2.162026 5.435479 7.033730 3.446731 1.096004 6.337100 2.154234 7.680742 8.880739 6.158913 4.484154 6.212266 7.049113 4.913276 4.118332 2.454044 2.443357 6.143402 4.637621 7.797217 7.673685 3.808147 4.276892 0.000000 5.170371 4.318873 5.733792 4.614757 4.499893 2.780808 4.264068 5.927124 3.336830 2.160549 4.762046 6.628963 2.803054 1.097578 5.976781 2.154059 6.708559 7.732830 5.116144 3.345610 6.184304 6.612026 4.143391 4.023629 3.062237 2.417482 5.267769 4.127264 7.557377 7.040561 2.664356 3.808195 1.762677 0.000000 5.847167 4.671959 7.153817 5.735295 3.051121 5.279028 3.144372 2.784944 6.718004 4.831201 2.156447 2.147197 7.552667 5.884489 1.097371 7.265710 5.875802 7.187542 3.776275 3.887172 2.799585 3.816295 7.268103 6.989393 5.086552 3.827268 2.967746 2.273433 2.468215 3.052281 7.653555 8.582638 5.938494 5.886794 0.000000 6.193693 5.575478 7.613072 5.851519 3.873034 6.275825 3.413271 3.477866 7.737768 6.072537 2.165477 2.164141 8.544153 7.024652 1.095711 8.413110 5.918519 6.982790 3.601824 4.222174 3.897223 4.266047 8.126598 8.176216 6.526712 5.073419 2.301137 2.725633 2.497205 2.477861 8.447809 9.599714 7.185538 6.791005 1.758091 0.000000 6.137645 4.877083 6.106352 6.245417 5.787117 3.376986 6.256587 7.035866 2.826135 2.826194 7.019418 8.176317 2.154389 2.154372 7.878063 1.096835 7.747640 8.842090 7.110776 5.603890 6.938562 7.536298 3.791882 2.677017 2.678477 3.794802 7.786290 6.479118 8.928509 8.753887 3.056657 2.444159 2.444300 3.056778 7.559049 8.865015 0.000000 6.456416 5.612097 6.493979 6.186198 6.352206 3.911278 6.423335 7.750206 3.470891 3.470980 7.114690 8.711897 2.159926 2.159923 8.229875 1.095400 8.169012 9.103774 7.214853 5.542693 7.853584 8.293270 4.256119 3.822404 3.823659 4.258031 7.678464 6.508122 9.585610 9.162590 2.447015 2.516099 2.516124 2.447252 8.039895 9.118773 1.764023 0.000000 2.350821 3.162521 2.839247 3.509255 3.578818 4.694168 4.144062 3.372502 5.255814 5.835806 5.403903 4.330621 6.644009 7.124448 5.510762 7.553529 1.094017 2.143936 3.677060 4.723307 4.038673 2.455721 4.802590 5.528947 6.110904 5.858276 5.871339 6.207569 4.874175 4.044678 6.687597 7.222744 7.968721 7.195789 6.066780 6.290600 7.866292 8.506955 0.000000 2.370216 3.327834 3.526864 2.781755 2.990514 4.671354 2.972929 2.851259 5.591158 5.655218 4.071336 3.290392 6.790968 6.845143 4.297089 7.549437 1.089907 2.131393 2.192031 3.670144 3.854146 2.263330 5.290628 6.106302 6.167510 5.406623 4.322738 5.013103 4.046134 2.716494 6.631451 7.558965 7.642270 6.690365 5.081017 4.932664 8.042375 8.415644 1.783727 0.000000 3.691284 5.271818 4.104089 4.197395 5.379680 6.545550 5.333535 5.159874 7.085386 7.759976 6.430916 5.526744 8.259738 8.861226 6.640807 9.304620 2.153273 1.094350 4.432595 5.845549 6.044733 4.307971 6.450337 7.582565 8.248765 7.688864 6.485545 7.395683 6.069719 4.767232 8.015849 8.819310 9.768385 8.674031 7.476268 7.123600 9.805884 10.126088 2.491016 2.462003 0.000000 2.931934 4.869041 3.441490 2.921103 5.032575 5.756335 4.635767 5.277149 6.271554 7.009895 5.825372 5.657341 7.216047 7.883854 6.433012 8.295389 2.163287 1.094799 3.720231 4.857497 6.273046 4.701145 5.616342 6.979323 7.683820 6.977785 5.754313 6.690338 6.453019 4.917974 6.784389 7.805401 8.842955 7.535585 7.305349 6.942837 8.946215 8.996038 3.063222 2.490534 1.772768 0.000000 2.942689 4.781168 2.773652 3.641715 5.414344 5.805757 5.469647 5.577420 6.012801 7.184428 6.826667 6.312055 7.117784 8.158711 7.296914 8.336014 2.165334 1.094707 4.751281 5.710214 6.391686 4.794353 5.200587 6.518198 7.666805 7.355718 6.992151 7.634301 6.991337 5.745969 6.878272 7.523001 9.156171 8.017239 8.022922 7.957679 8.825654 9.119098 2.490273 3.054153 1.771118 1.768450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4450696 0.3055741 0.2087398</array>
                  </module>
               </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5369</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.8049 -131.4358 -131.2967</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1045 1.1318 1.6076</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.7076 -7.9233 -7.7843 7.1045 1.1318 1.6076</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.4735 -73.9173 -13.6953 20.9191 -1.5199 -2.5411 -4.3045 -25.8124 -8.5204 0.3894</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4085.7323 -2785.8129 -668.2627 -35.6556 11.8454 43.8927 -32.4540 10.4873 -1.8116 -1071.7439 -789.4491 -561.9791 -1.9202 3.8348 -20.0692</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="0.263832"
                                 y3="2.111141"
                                 z3="-0.075713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.162521"
                                 y3="-0.214215"
                                 z3="1.698054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.906193"
                                 y3="3.256141"
                                 z3="0.239128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.106933"
                                 y3="1.334927"
                                 z3="-1.562848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.318891"
                                 y3="-1.167602"
                                 z3="0.80552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.412222"
                                 y3="-0.60566"
                                 z3="1.079423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.468397"
                                 y3="-1.339539"
                                 z3="-0.666783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.553849"
                                 y3="-1.551809"
                                 z3="1.563691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.555569"
                                 y3="0.172464"
                                 z3="1.648836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.815413"
                                 y3="-1.518155"
                                 z3="-0.015637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5787"
                                 y3="-2.847047"
                                 z3="-1.026954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.247732"
                                 y3="-2.769954"
                                 z3="0.882861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.32099"
                                 y3="0.956991"
                                 z3="0.556578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.510099"
                                 y3="-0.743699"
                                 z3="-1.161752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.210174"
                                 y3="-3.646784"
                                 z3="0.146898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.7317"
                                 y3="0.031341"
                                 z3="-0.612578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.884023"
                                 y3="3.195461"
                                 z3="-0.334177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.609215"
                                 y3="4.191287"
                                 z3="-1.458429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.401766"
                                 y3="-0.815161"
                                 z3="-0.963002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.66696"
                                 y3="-0.798889"
                                 z3="-1.197801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.262571"
                                 y3="-1.81415"
                                 z3="2.59678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.263917"
                                 y3="-0.69834"
                                 z3="1.615142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.172575"
                                 y3="0.865414"
                                 z3="2.420857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.232047"
                                 y3="-0.55718"
                                 z3="2.143056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.529571"
                                 y3="-2.249454"
                                 z3="0.423754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.939152"
                                 y3="-2.080153"
                                 z3="-0.368118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.202128"
                                 y3="-2.941952"
                                 z3="-1.936932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.586427"
                                 y3="-3.268433"
                                 z3="-1.276166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.786745"
                                 y3="-3.348798"
                                 z3="1.655198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.007954"
                                 y3="-2.418997"
                                 z3="0.158972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.684031"
                                 y3="1.787956"
                                 z3="0.199731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.217277"
                                 y3="1.408449"
                                 z3="1.025655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.823645"
                                 y3="-1.46555"
                                 z3="-1.940977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.780751"
                                 y3="-0.03885"
                                 z3="-1.60601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.42087"
                                 y3="-3.946508"
                                 z3="0.862703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.679229"
                                 y3="-4.575886"
                                 z3="-0.225666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.504997"
                                 y3="-0.689799"
                                 z3="-0.269752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.188258"
                                 y3="0.633719"
                                 z3="-1.419513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.055239"
                                 y3="3.668954"
                                 z3="0.646987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.669288"
                                 y3="2.458099"
                                 z3="-0.570434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.496905"
                                 y3="4.829802"
                                 z3="-1.62901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.370428"
                                 y3="3.658407"
                                 z3="-2.395131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.753996"
                                 y3="4.837913"
                                 z3="-1.19564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 25 N 2 O 2 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.1793609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N2P.C2H5O2S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5(3)4/h1-10H2;2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,2;18,17,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(3,4)/CRV:13.2;3.1,4.1,5.3/rA:43S3P2O1O1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.926396 0.000000 1.667065 3.913309 0.000000 1.684844 3.610597 2.822163 0.000000 3.555261 1.744349 4.984105 3.652487 0.000000 3.394776 1.736592 3.984428 3.613213 2.801746 0.000000 3.702369 2.926452 5.251631 3.131978 1.489830 3.447576 0.000000 4.620501 2.743294 6.069823 4.908757 1.499186 4.106025 2.489635 0.000000 3.831652 2.745898 3.770514 4.330722 4.185499 1.495644 4.882678 5.393193 0.000000 4.183139 2.923905 4.866773 3.772181 3.258995 1.481339 3.352506 4.646059 2.485256 0.000000 5.217026 4.045125 6.710183 4.465667 2.499200 4.290251 1.553856 3.056142 5.776632 3.782686 0.000000 5.800656 4.088382 7.347333 5.718056 2.508772 5.141787 2.759260 1.558486 6.551553 5.292422 2.537520 0.000000 3.818743 3.848316 3.349344 4.047895 5.109243 2.521633 5.450586 6.467000 1.547378 2.953056 6.401971 7.559410 0.000000 4.126049 3.949904 4.531412 3.366069 4.325624 2.499451 4.053202 5.807294 2.956489 1.547886 4.600056 6.437295 2.550009 0.000000 6.082064 4.287365 7.574340 5.671358 2.715605 4.820767 2.556500 2.552320 6.289259 4.556625 1.554435 1.544992 7.208075 5.693983 0.000000 4.536305 4.534785 4.371295 4.163827 5.381165 2.940853 5.378035 6.837445 2.552880 2.535633 6.054517 7.667859 1.546750 1.547446 7.029316 0.000000 1.966615 4.326594 2.849152 2.851188 4.544733 5.226090 4.566136 5.156272 5.725454 6.000456 6.089751 6.239155 5.735534 5.959041 6.866886 6.451783 0.000000 2.837070 5.609346 3.175449 3.229017 5.824727 6.211318 5.588969 6.558102 6.568977 6.812302 7.051613 7.524975 6.231199 6.435126 8.023315 6.822462 1.526805 0.000000 3.731125 3.529387 5.381748 3.201399 2.103451 4.331501 1.110809 2.636278 5.689664 4.379075 2.193191 2.818525 6.180581 4.916404 3.047405 6.201514 4.092502 5.092947 0.000000 3.144816 2.997044 4.580703 2.236081 2.138752 3.089674 1.102988 3.428276 4.408125 2.842011 2.248423 3.856765 4.697308 3.177743 3.507169 4.514419 4.264026 5.085040 1.750699 0.000000 5.152192 2.788855 6.427086 5.644995 2.125363 4.155350 3.392169 1.104960 5.297142 4.852040 3.829622 2.195818 6.558795 6.168534 3.059937 7.045361 5.816357 7.275773 3.699919 4.239761 0.000000 4.444399 3.140049 5.909412 4.919384 2.158430 4.707639 2.973586 1.111420 5.884374 5.397326 3.799680 2.197290 6.871803 6.407219 3.458242 7.377929 4.567892 6.007772 2.720989 3.829744 1.792021 0.000000 3.704156 2.672212 3.475520 4.613730 4.351184 2.131112 5.258518 5.377433 1.105840 3.427167 6.304112 6.705301 2.191524 3.941859 6.688745 3.511165 5.429117 6.357061 5.932911 4.891579 5.184741 5.714013 0.000000 4.925854 3.440748 4.855507 5.335034 4.782537 2.108418 5.531858 5.899284 1.110971 2.755047 6.199657 6.962183 2.194888 3.387884 6.568719 2.861736 6.811253 7.678310 6.438479 5.140234 5.654792 6.518909 1.795391 0.000000 5.202629 3.607409 5.742910 4.872938 4.015820 2.092947 4.242754 5.256170 2.714257 1.112602 4.397676 5.818842 3.305340 2.186666 4.949178 2.778692 7.049920 7.883864 5.319622 3.866702 5.279788 6.114725 3.717294 2.512622 0.000000 4.370311 2.994073 5.370835 3.766224 2.703504 2.119741 2.536533 4.026424 3.428585 1.099053 2.713257 4.423886 3.968937 2.209941 3.554972 3.509487 5.983609 6.856669 3.621578 2.215763 4.371774 4.848558 4.239821 3.725965 1.784701 0.000000 5.723188 4.981332 7.267273 4.777183 3.383707 5.255491 2.172411 3.782931 6.722574 4.675383 1.107127 3.012326 7.205843 5.257215 2.199819 6.767917 6.351209 7.173814 2.347687 2.737841 4.672273 4.333408 7.254267 7.201646 5.333044 3.615455 0.000000 5.521320 4.284149 6.862514 4.637136 3.046870 4.078451 2.206774 3.857763 5.501596 3.228195 1.106471 3.463008 6.039956 3.996980 2.191989 5.474951 6.659807 7.531716 3.067910 2.472100 4.463643 4.704678 6.194253 5.798510 3.692897 2.136340 1.775864 0.000000 6.724426 4.791915 8.225214 6.770090 3.401451 5.906402 3.847526 2.181186 7.254259 6.125938 3.510151 1.105486 8.382522 7.373737 2.202122 8.549571 7.099668 8.443293 3.897750 4.937074 2.358988 2.701830 7.338890 7.569318 6.528465 5.295032 3.947143 4.340667 0.000000 5.881809 4.692248 7.507494 5.681072 3.035634 5.789105 2.880357 2.199926 7.212157 5.895219 2.736956 1.106854 8.078911 6.858277 2.177067 8.154857 6.022991 7.215663 2.531986 3.953204 3.058612 2.373749 7.355435 7.734376 6.545081 4.986632 2.815547 3.806312 1.775432 0.000000 2.978291 3.789000 2.306041 3.331877 5.012554 2.849694 5.270174 6.360017 2.173988 3.425092 6.415519 7.511793 1.106146 2.879786 7.313853 2.200716 4.809703 5.192057 5.830395 4.458027 6.571902 6.600238 2.458876 3.094592 4.046570 4.281277 7.128248 6.200101 8.389015 7.904606 0.000000 4.667668 4.718876 3.872449 5.040292 6.110127 3.453673 6.537788 7.409505 2.162703 3.926609 7.477687 8.556039 1.107781 3.511545 8.224337 2.194543 6.501416 6.918300 7.260230 5.802747 7.405539 7.794506 2.534222 2.466366 4.073192 4.985886 8.301306 7.088525 9.332315 9.113447 1.782419 0.000000 5.079807 4.870890 5.542909 4.071110 4.979220 3.443013 4.478959 6.419314 3.954961 2.173990 4.703681 6.821815 3.514802 1.107507 5.869953 2.197701 6.816815 7.202979 5.355779 3.630575 6.825127 7.091757 4.988275 4.203719 2.508573 2.530403 5.238147 3.914199 7.757343 7.210382 3.897105 4.359242 0.000000 3.338352 3.837173 3.876384 2.335054 4.086238 2.769230 3.623659 5.578962 3.352465 2.172287 4.416694 6.240116 2.835634 1.107305 5.658388 2.190442 5.050634 5.422888 4.302275 2.595300 6.096195 6.021580 4.145706 4.053446 3.093128 2.531320 4.939720 4.017778 7.251776 6.503028 2.722836 3.867427 1.798694 0.000000 6.238146 4.026321 7.594880 5.958463 2.781364 4.385732 3.022891 2.740366 5.778927 4.140278 2.191923 2.173041 6.828121 5.459755 1.106892 6.674482 7.256359 8.464445 3.755088 3.836868 2.874445 3.809669 6.204457 5.897159 4.321880 3.250831 3.075297 2.393917 2.565671 3.085698 7.083348 7.777584 5.659654 5.622696 0.000000 7.111467 5.390611 8.626235 6.583500 3.811858 5.848583 3.483481 3.516043 7.311888 5.440187 2.200480 2.193951 8.199223 6.518515 1.105462 7.904192 7.812680 8.917845 3.842356 4.388619 3.970767 4.331951 7.755761 7.530208 5.741570 4.397915 2.413669 2.681940 2.503994 2.562348 8.333308 9.216283 6.549665 6.510105 1.778801 0.000000 5.533954 5.087648 5.364773 5.200145 5.941563 3.375293 6.021729 7.343833 2.867882 2.825705 6.499110 8.109276 2.190117 2.185906 7.349209 1.111558 7.477899 7.913377 6.942600 5.255693 7.435129 7.994305 3.885648 2.731233 2.610705 3.828578 7.268920 5.795241 8.917886 8.697371 3.110563 2.482642 2.494338 3.103358 6.855983 8.168030 0.000000 4.879517 5.419179 4.516651 4.354412 6.206789 3.935367 6.038054 7.689737 3.506165 3.497402 6.747417 8.495873 2.182108 2.186307 7.855971 1.105644 6.679302 6.802095 6.762846 5.067017 7.983475 8.155883 4.343398 3.876142 3.802836 4.362021 7.340993 6.168060 9.429473 8.887553 2.493374 2.565131 2.557542 2.506635 7.592714 8.702163 1.781565 0.000000 2.481575 4.445911 3.017755 3.758583 4.894856 5.521106 5.211082 5.324033 5.872708 6.505929 6.744437 6.552649 6.022188 6.601920 7.334447 6.950352 1.102811 2.214621 4.776969 5.029133 5.823152 4.633733 5.374091 6.932087 7.489851 6.561177 7.099457 7.347331 7.298181 6.412051 5.118484 6.678153 7.540835 5.791255 7.644881 8.314341 7.929428 7.243227 0.000000 2.480191 4.309429 3.751843 2.968512 4.106401 5.363522 3.984153 4.543917 6.119511 6.019213 5.435288 5.457032 6.277492 6.117778 6.164004 6.845697 1.102797 2.217258 3.307553 3.874387 5.333739 3.885026 5.910000 7.161053 7.083614 5.801508 5.589821 6.134292 6.318402 5.109807 5.449795 7.146610 6.888085 5.206728 6.680674 7.042436 7.840282 7.146694 1.823551 0.000000 3.845838 6.477716 4.188965 4.234442 6.579020 7.222266 6.328071 7.135934 7.613315 7.841914 7.754971 8.039249 7.322797 7.506819 8.665367 7.928044 2.173313 1.106703 5.684912 5.934375 7.877456 6.455477 7.343149 8.721751 8.921612 7.819451 7.783436 8.328016 8.907256 7.617430 6.280065 7.989564 8.248456 6.480945 9.186408 9.511550 9.018881 7.895721 2.592836 2.602936 0.000000 2.999715 5.762847 3.504874 2.772666 5.791130 6.164246 5.289258 6.649745 6.627135 6.527508 6.651031 7.456093 6.166007 5.996520 7.780289 6.508826 2.173852 1.103808 4.809102 4.668614 7.460829 6.216818 6.599047 7.716806 7.619641 6.509532 6.668314 7.060302 8.446578 7.100340 5.164352 6.927232 6.637126 4.921621 8.273497 8.615284 7.612145 6.403090 3.118262 2.541121 1.796680 0.000000 2.988275 5.852120 2.704957 3.581124 6.355310 6.284974 6.241072 7.189015 6.388324 6.956570 7.730925 8.271550 5.893839 6.466054 8.712804 6.600346 2.171804 1.103895 5.892921 5.637475 7.804370 6.697037 6.117566 7.492827 7.977156 7.170159 7.948139 8.108478 9.184068 8.067588 4.803054 6.434977 7.286199 5.511458 9.046964 9.657484 7.685693 6.492399 2.540664 3.118132 1.795998 1.791648 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3863771 0.2807165 0.2031590</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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13861 NPrTT= 66881 LenC2= 12481 LenP2D= 37814.</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= 246 RedAO= T EigKep= 1.97D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 240 241 241 242 243 MxSgAt= 43 MxSgA2= 43.</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">-1469.38459182195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.19983420387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.184757618083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.88397391753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.684139713659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.99210782590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108133908375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.08826463283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096156806925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.10876166759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020497034756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11303656617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004274898587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11356502157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000528455398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11360106750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036045932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11360327961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002212110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11349850134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000104778274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11349894199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11349901840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11349932782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11349935712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11349935843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11349935861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11349935867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.11349935872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1470.11349936</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.467127850980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.250395405156e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.418149080225e+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=469255395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203136 IEndB=      203136 NGot=   939524096 MDV=   477803190</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803190 LenY=   477742233</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=  30381 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">1.06639850e+00 -1.28577676e+00 6.28986697e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">16 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073554521 -0.038014391 0.052988271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009550126 -0.040839007 0.117743181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.103945331 0.166422255 0.056868482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009103395 -0.040752322 -0.197005924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010073103 -0.009716142 -0.023332722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019208822 -0.010035015 -0.024211313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007185967 -0.034613729 -0.023813235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004586108 -0.012054023 0.023692156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009590481 0.012932100 -0.003923730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000633293 -0.014900768 -0.009931206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002448645 -0.008881048 -0.003335334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000358960 0.003090392 -0.005144466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000522029 -0.000909926 -0.002594180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001580771 0.000458390 -0.001854595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709409 -0.008076264 0.002325922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004694080 -0.000827999 -0.002297168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053738739 0.007551790 0.017551044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002946697 0.010293420 -0.006304836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841757 0.008937773 -0.003476394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002104250 0.011162623 0.004482117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001791152 -0.002120725 0.005751816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002135142 0.009468872 0.002798157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009230837 0.004504130 0.000086128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003473014 -0.002127822 0.011206819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003662967 -0.002051740 0.011245325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008969230 0.002215403 0.001325723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000836539 0.002892226 -0.006741974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005420733 -0.002931949 -0.001215819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003306079 0.000417218 0.005890664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004577000 0.003664793 -0.004222247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003237044 0.001682088 -0.005153607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003071355 0.006347055 0.003269312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477213 -0.007803892 0.002264347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003279803 0.001403797 -0.005462650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001559249 -0.003928465 0.005120918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005438142 -0.003898444 -0.001417503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003094296 -0.001513146 0.007581703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006355991 -0.001496770 -0.003692647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001115853 -0.001625242 0.006801101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000451597 -0.009072724 -0.000817878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005721693 -0.000125733 0.001855827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000158829 -0.000191916 -0.006557421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002995187 0.005064877 0.001657839</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.197005924</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030231087</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">-1470.28046380531</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28047829245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014487133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28046852037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009772074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28047845013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009929752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28047894114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000491010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28047899492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28047899990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28047900303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28047900327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28047900330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1470.28047900</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.464362124109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.055821517759e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.323661166805e+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=469255395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203136 IEndB=      203136 NGot=   939524096 MDV=   477803190</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803190 LenY=   477742233</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=  30381 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="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V 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="246">-88.187622 -76.409648 -18.704240 -18.703164 -14.040793 -14.034389 -9.949496 -9.937303 -9.937242 -9.930722 -9.915656 -9.913693 -9.906063 -9.904046 -9.885384 -9.882902 -9.879323 -9.876159 -7.781791 -6.383123 -5.802515 -5.800567 -5.795922 -4.601550 -4.598111 -4.595432 -0.881609 -0.868137 -0.846565 -0.798687 -0.729997 -0.709184 -0.696611 -0.690421 -0.688287 -0.629894 -0.587754 -0.584369 -0.580283 -0.565501 -0.541704 -0.515226 -0.500024 -0.484095 -0.467201 -0.451544 -0.430541 -0.419036 -0.410665 -0.401276 -0.399629 -0.387690 -0.386144 -0.381333 -0.373020 -0.367515 -0.357396 -0.351491 -0.348133 -0.341720 -0.333595 -0.332525 -0.325748 -0.313749 -0.311462 -0.301702 -0.297748 -0.296155 -0.293631 -0.289955 -0.275785 -0.274180 -0.272154 -0.247148 -0.201777 -0.186032 -0.184227 -0.178022 -0.156145 -0.107803 -0.015339 -0.001454 0.010754 0.018235 0.041695 0.070552 0.071337 0.077643 0.092514 0.100457 0.106274 0.107656 0.111287 0.113489 0.117831 0.124556 0.128383 0.131056 0.134539 0.141044 0.146305 0.152672 0.160711 0.165536 0.170659 0.176368 0.179315 0.182055 0.184428 0.192593 0.193767 0.202491 0.205556 0.207712 0.208550 0.211973 0.217520 0.223748 0.226973 0.232912 0.238844 0.241413 0.254652 0.261063 0.269531 0.276763 0.283308 0.286805 0.293612 0.296896 0.303466 0.308235 0.311634 0.317890 0.319853 0.323001 0.337463 0.340380 0.345582 0.350422 0.360988 0.369714 0.382246 0.389830 0.400707 0.416070 0.426296 0.430534 0.433324 0.439207 0.446503 0.447664 0.460191 0.474793 0.480696 0.486772 0.501634 0.513761 0.537499 0.557885 0.566460 0.580657 0.619798 0.634262 0.649386 0.671774 0.702961 0.715536 0.723076 0.751858 0.766907 0.782486 0.782917 0.798013 0.826051 0.832032 0.856849 0.863017 0.876679 0.884771 0.888534 0.893219 0.920184 0.942780 0.955913 0.961833 0.980016 0.999030 1.008235 1.033937 1.040259 1.043727 1.059543 1.067676 1.077441 1.086098 1.098609 1.107046 1.116896 1.119837 1.127716 1.142285 1.151723 1.177569 1.187902 1.203896 1.218325 1.230828 1.256278 1.272554 1.274633 1.329888 1.358114 1.392153 1.409381 1.438902 1.453623 1.490765 1.559135 1.575712 4.683581 4.692115 4.830103 5.138104 5.184108 5.286331 6.304853 7.329162 22.457288 22.473567 22.521194 22.560412 22.582936 22.603327 22.606814 22.634117 22.638606 22.675627 22.680473 22.684681 31.444486 31.475836 41.439519 41.495982 166.667326 191.548327</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">121.097441 106.131244 29.120867 29.121236 22.048480 22.049275 15.959517 15.958748 15.958451 15.958384 15.956842 15.958026 15.958538 15.957996 15.958567 15.957270 15.957181 15.957420 18.402384 15.602627 17.465126 17.469546 17.475651 14.663415 14.673782 14.675060 2.540445 1.827915 1.777139 2.848173 1.463869 1.470331 1.431145 1.522073 1.466084 1.690376 1.506326 2.090553 1.468344 1.435793 1.523719 2.192357 1.337331 1.272513 1.191727 0.971143 1.126293 1.207007 1.161695 1.003203 1.229092 1.269965 1.153086 1.185016 1.183450 1.178251 1.411502 1.432707 1.330684 1.216136 1.162800 2.200127 1.439362 1.320999 1.430459 1.149516 1.493054 1.302515 1.283598 1.363973 1.362757 1.537240 1.221328 1.618435 1.748738 2.163454 2.237522 2.323863 2.212803 2.172426 1.835644 2.228604 2.912544 2.383298 2.516708 1.237207 1.257404 1.234976 1.121843 1.274765 1.091691 1.090087 1.163708 1.337045 1.181800 1.289011 1.329077 1.161347 1.215681 1.287348 1.172736 1.391325 1.377543 1.446448 1.373987 1.214735 1.272865 1.228150 1.353137 1.200974 1.324940 1.110638 1.220328 1.179238 1.296535 1.425609 1.406163 1.200092 1.246792 1.436011 1.391911 1.320397 1.501064 1.446180 1.383174 1.544639 1.453283 1.398548 1.427222 1.395996 1.286630 1.573376 1.546605 1.644675 1.640336 1.652783 1.583574 1.743519 1.757987 2.047869 1.641840 1.766920 2.146241 1.914452 2.182610 2.402695 2.207782 2.259873 2.386204 2.587596 2.331470 2.407704 2.283338 2.324611 2.039358 2.159155 2.256317 2.054830 2.327150 2.217951 2.217813 2.127299 2.606337 2.166619 2.395120 2.335016 2.549144 2.267597 2.422524 2.704476 2.431204 2.534752 2.327736 2.578541 2.610336 2.708809 2.896880 2.975964 2.813728 2.941112 2.880122 2.979280 2.938758 2.893896 3.072094 3.030525 3.049201 3.018025 3.000448 3.047127 2.987511 2.928700 3.022077 2.683013 2.838689 2.606512 2.700241 2.645867 2.682279 2.743013 2.729042 2.739495 2.732188 2.788840 2.903648 2.692589 2.700306 2.736025 3.070095 3.125832 3.181841 2.915213 3.037811 2.873499 3.067230 3.494247 3.461373 3.717160 3.931035 4.033111 11.484051 11.466713 11.524375 13.841606 13.853978 13.854759 25.388617 29.682841 57.414015 57.412811 57.409078 57.404765 57.410144 57.399932 57.403009 57.384372 57.380328 57.376892 57.385303 57.373384 80.071142 80.072326 105.859475 105.854558 431.413114 495.187150</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.464362124109D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14567.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T13:14:35.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S P O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">0.856017 0.763552 -0.600028 -0.571225 -0.526034 -0.486193 -0.379718 -0.363479 -0.367432 -0.362172 -0.421774 -0.424064 -0.389113 -0.390491 -0.420332 -0.411562 -0.549615 -0.658213 0.223381 0.297678 0.237703 0.225342 0.280066 0.199392 0.205049 0.246570 0.208705 0.211302 0.227297 0.201354 0.221682 0.201649 0.197444 0.215502 0.212046 0.220128 0.194469 0.220693 0.262098 0.253226 0.229962 0.248953 0.260185</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.1793609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H20N2P.C2H5O2S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5(3)4/h1-10H2;2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,2;18,17,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(3,4)/CRV:13.2;3.1,4.1,5.3/rA:43S3P2O1O1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H25N2O2PS)]</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="0.26383"
                        y3="2.11114"
                        z3="-0.07571"/>
                  <atom elementType="P"
                        id="a2"
                        x3="0.16252"
                        y3="-0.21422"
                        z3="1.69805"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.90619"
                        y3="3.25614"
                        z3="0.23913"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.10693"
                        y3="1.33493"
                        z3="-1.56285"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.31889"
                        y3="-1.1676"
                        z3="0.80552"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.41222"
                        y3="-0.60566"
                        z3="1.07942"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4684"
                        y3="-1.33954"
                        z3="-0.66678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.55385"
                        y3="-1.55181"
                        z3="1.56369"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.55557"
                        y3="0.17246"
                        z3="1.64884"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.81541"
                        y3="-1.51816"
                        z3="-0.01564"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5787"
                        y3="-2.84705"
                        z3="-1.02695"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.24773"
                        y3="-2.76995"
                        z3="0.88286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.32099"
                        y3="0.95699"
                        z3="0.55658"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5101"
                        y3="-0.7437"
                        z3="-1.16175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.21017"
                        y3="-3.64678"
                        z3="0.1469"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7317"
                        y3="0.03134"
                        z3="-0.61258"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.88402"
                        y3="3.19546"
                        z3="-0.33418"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.60922"
                        y3="4.19129"
                        z3="-1.45843"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.40177"
                        y3="-0.81516"
                        z3="-0.9630"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.66696"
                        y3="-0.79889"
                        z3="-1.1978"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.26257"
                        y3="-1.81415"
                        z3="2.59678"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.26392"
                        y3="-0.69834"
                        z3="1.61514"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.17258"
                        y3="0.86541"
                        z3="2.42086"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.23205"
                        y3="-0.55718"
                        z3="2.14306"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.52957"
                        y3="-2.24945"
                        z3="0.42375"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.93915"
                        y3="-2.08015"
                        z3="-0.36812"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.20213"
                        y3="-2.94195"
                        z3="-1.93693"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.58643"
                        y3="-3.26843"
                        z3="-1.27617"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.78675"
                        y3="-3.3488"
                        z3="1.6552"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.00795"
                        y3="-2.4190"
                        z3="0.15897"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.68403"
                        y3="1.78796"
                        z3="0.19973"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.21728"
                        y3="1.40845"
                        z3="1.02565"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.82365"
                        y3="-1.46555"
                        z3="-1.94098"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.78075"
                        y3="-0.03885"
                        z3="-1.60601"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.42087"
                        y3="-3.94651"
                        z3="0.8627"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.67923"
                        y3="-4.57589"
                        z3="-0.22567"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.5050"
                        y3="-0.6898"
                        z3="-0.26975"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.18826"
                        y3="0.63372"
                        z3="-1.41951"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.05524"
                        y3="3.66895"
                        z3="0.64699"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.66929"
                        y3="2.4581"
                        z3="-0.57043"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.49691"
                        y3="4.8298"
                        z3="-1.62901"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.37043"
                        y3="3.65841"
                        z3="-2.39513"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.7540"
                        y3="4.83791"
                        z3="-1.19564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <formula concise="C 12 H 25 N 2 O 2 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.1793609999998</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/C10H20N2P.C2H5O2S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5(3)4/h1-10H2;2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,2;18,17,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(3,4)/CRV:13.2;3.1,4.1,5.3/rA:43S3P2O1O1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/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-1290.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=000178603-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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">0.000343 0.000105 0.094862 0.026385</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">-3.796475e-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">1797.5177655188</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">556</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="0.263832"
                                 y3="2.111141"
                                 z3="-0.075713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.162521"
                                 y3="-0.214215"
                                 z3="1.698054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.906193"
                                 y3="3.256141"
                                 z3="0.239128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.106933"
                                 y3="1.334927"
                                 z3="-1.562848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.318891"
                                 y3="-1.167602"
                                 z3="0.80552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.412222"
                                 y3="-0.60566"
                                 z3="1.079423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.468397"
                                 y3="-1.339539"
                                 z3="-0.666783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.553849"
                                 y3="-1.551809"
                                 z3="1.563691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.555569"
                                 y3="0.172464"
                                 z3="1.648836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.815413"
                                 y3="-1.518155"
                                 z3="-0.015637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5787"
                                 y3="-2.847047"
                                 z3="-1.026954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.247732"
                                 y3="-2.769954"
                                 z3="0.882861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.32099"
                                 y3="0.956991"
                                 z3="0.556578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.510099"
                                 y3="-0.743699"
                                 z3="-1.161752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.210174"
                                 y3="-3.646784"
                                 z3="0.146898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.7317"
                                 y3="0.031341"
                                 z3="-0.612578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.884023"
                                 y3="3.195461"
                                 z3="-0.334177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.609215"
                                 y3="4.191287"
                                 z3="-1.458429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.401766"
                                 y3="-0.815161"
                                 z3="-0.963002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.66696"
                                 y3="-0.798889"
                                 z3="-1.197801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.262571"
                                 y3="-1.81415"
                                 z3="2.59678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.263917"
                                 y3="-0.69834"
                                 z3="1.615142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.172575"
                                 y3="0.865414"
                                 z3="2.420857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.232047"
                                 y3="-0.55718"
                                 z3="2.143056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.529571"
                                 y3="-2.249454"
                                 z3="0.423754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.939152"
                                 y3="-2.080153"
                                 z3="-0.368118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.202128"
                                 y3="-2.941952"
                                 z3="-1.936932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.586427"
                                 y3="-3.268433"
                                 z3="-1.276166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.786745"
                                 y3="-3.348798"
                                 z3="1.655198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.007954"
                                 y3="-2.418997"
                                 z3="0.158972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.684031"
                                 y3="1.787956"
                                 z3="0.199731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.217277"
                                 y3="1.408449"
                                 z3="1.025655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.823645"
                                 y3="-1.46555"
                                 z3="-1.940977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.780751"
                                 y3="-0.03885"
                                 z3="-1.60601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.42087"
                                 y3="-3.946508"
                                 z3="0.862703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.679229"
                                 y3="-4.575886"
                                 z3="-0.225666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.504997"
                                 y3="-0.689799"
                                 z3="-0.269752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.188258"
                                 y3="0.633719"
                                 z3="-1.419513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.055239"
                                 y3="3.668954"
                                 z3="0.646987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.669288"
                                 y3="2.458099"
                                 z3="-0.570434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.496905"
                                 y3="4.829802"
                                 z3="-1.62901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.370428"
                                 y3="3.658407"
                                 z3="-2.395131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.753996"
                                 y3="4.837913"
                                 z3="-1.19564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 25 N 2 O 2 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.1793609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N2P.C2H5O2S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5(3)4/h1-10H2;2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,2;18,17,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(3,4)/CRV:13.2;3.1,4.1,5.3/rA:43S3P2O1O1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.926396 0.000000 1.667066 3.913309 0.000000 1.684843 3.610597 2.822163 0.000000 3.555260 1.744350 4.984105 3.652487 0.000000 3.394776 1.736591 3.984428 3.613213 2.801746 0.000000 3.702369 2.926452 5.251631 3.131978 1.489829 3.447576 0.000000 4.620501 2.743294 6.069822 4.908756 1.499186 4.106024 2.489634 0.000000 3.831652 2.745898 3.770515 4.330722 4.185499 1.495644 4.882678 5.393192 0.000000 4.183140 2.923905 4.866774 3.772181 3.258995 1.481339 3.352507 4.646059 2.485255 0.000000 5.217027 4.045125 6.710183 4.465668 2.499199 4.290251 1.553857 3.056141 5.776632 3.782687 0.000000 5.800656 4.088382 7.347333 5.718056 2.508773 5.141787 2.759260 1.558487 6.551553 5.292423 2.537519 0.000000 3.818744 3.848316 3.349345 4.047896 5.109243 2.521634 5.450586 6.467000 1.547378 2.953056 6.401972 7.559411 0.000000 4.126050 3.949904 4.531413 3.366069 4.325623 2.499451 4.053202 5.807293 2.956489 1.547886 4.600057 6.437295 2.550010 0.000000 6.082064 4.287365 7.574340 5.671358 2.715605 4.820767 2.556499 2.552320 6.289259 4.556625 1.554435 1.544992 7.208076 5.693983 0.000000 4.536306 4.534785 4.371296 4.163827 5.381165 2.940853 5.378035 6.837444 2.552879 2.535633 6.054517 7.667859 1.546750 1.547446 7.029315 0.000000 1.966614 4.326595 2.849152 2.851187 4.544733 5.226090 4.566136 5.156272 5.725454 6.000456 6.089751 6.239155 5.735534 5.959041 6.866886 6.451783 0.000000 2.837070 5.609345 3.175449 3.229016 5.824727 6.211318 5.588969 6.558101 6.568977 6.812302 7.051613 7.524975 6.231199 6.435126 8.023315 6.822462 1.526804 0.000000 3.731124 3.529387 5.381748 3.201398 2.103450 4.331500 1.110809 2.636277 5.689664 4.379075 2.193191 2.818525 6.180581 4.916404 3.047405 6.201513 4.092501 5.092947 0.000000 3.144816 2.997045 4.580703 2.236081 2.138752 3.089674 1.102989 3.428276 4.408125 2.842012 2.248424 3.856765 4.697308 3.177743 3.507168 4.514419 4.264026 5.085040 1.750699 0.000000 5.152192 2.788855 6.427086 5.644995 2.125363 4.155349 3.392169 1.104961 5.297141 4.852040 3.829622 2.195819 6.558796 6.168534 3.059937 7.045360 5.816357 7.275773 3.699919 4.239761 0.000000 4.444399 3.140049 5.909412 4.919384 2.158430 4.707639 2.973585 1.111419 5.884374 5.397326 3.799680 2.197290 6.871803 6.407219 3.458242 7.377928 4.567892 6.007772 2.720988 3.829745 1.792021 0.000000 3.704157 2.672212 3.475520 4.613730 4.351184 2.131113 5.258518 5.377433 1.105839 3.427166 6.304112 6.705301 2.191524 3.941859 6.688745 3.511165 5.429118 6.357061 5.932911 4.891579 5.184740 5.714013 0.000000 4.925855 3.440748 4.855508 5.335033 4.782536 2.108418 5.531858 5.899283 1.110971 2.755046 6.199657 6.962183 2.194889 3.387883 6.568719 2.861735 6.811253 7.678310 6.438478 5.140234 5.654791 6.518908 1.795391 0.000000 5.202630 3.607409 5.742910 4.872938 4.015820 2.092948 4.242754 5.256170 2.714257 1.112603 4.397677 5.818843 3.305340 2.186666 4.949178 2.778691 7.049920 7.883864 5.319622 3.866703 5.279788 6.114725 3.717293 2.512621 0.000000 4.370311 2.994073 5.370835 3.766224 2.703504 2.119740 2.536533 4.026424 3.428584 1.099053 2.713258 4.423886 3.968937 2.209941 3.554972 3.509486 5.983609 6.856669 3.621578 2.215763 4.371774 4.848558 4.239821 3.725964 1.784701 0.000000 5.723188 4.981332 7.267273 4.777183 3.383706 5.255491 2.172410 3.782931 6.722574 4.675383 1.107127 3.012325 7.205844 5.257214 2.199818 6.767917 6.351209 7.173814 2.347687 2.737841 4.672273 4.333407 7.254267 7.201645 5.333045 3.615455 0.000000 5.521320 4.284149 6.862514 4.637135 3.046869 4.078450 2.206774 3.857763 5.501595 3.228195 1.106471 3.463008 6.039956 3.996980 2.191989 5.474950 6.659807 7.531715 3.067910 2.472099 4.463643 4.704678 6.194252 5.798510 3.692897 2.136341 1.775864 0.000000 6.724426 4.791915 8.225214 6.770090 3.401451 5.906402 3.847526 2.181187 7.254259 6.125938 3.510150 1.105486 8.382522 7.373737 2.202122 8.549571 7.099668 8.443293 3.897750 4.937074 2.358989 2.701829 7.338890 7.569318 6.528465 5.295033 3.947142 4.340667 0.000000 5.881809 4.692248 7.507493 5.681072 3.035634 5.789104 2.880356 2.199925 7.212156 5.895219 2.736955 1.106853 8.078911 6.858276 2.177067 8.154857 6.022991 7.215663 2.531986 3.953204 3.058612 2.373749 7.355435 7.734376 6.545081 4.986632 2.815547 3.806312 1.775431 0.000000 2.978290 3.789000 2.306041 3.331876 5.012553 2.849694 5.270174 6.360016 2.173988 3.425091 6.415519 7.511792 1.106146 2.879786 7.313852 2.200716 4.809703 5.192057 5.830394 4.458027 6.571901 6.600238 2.458876 3.094591 4.046569 4.281276 7.128247 6.200100 8.389015 7.904605 0.000000 4.667668 4.718876 3.872450 5.040292 6.110127 3.453673 6.537788 7.409505 2.162704 3.926608 7.477687 8.556039 1.107781 3.511545 8.224337 2.194543 6.501417 6.918300 7.260229 5.802747 7.405539 7.794506 2.534222 2.466366 4.073192 4.985885 8.301305 7.088524 9.332314 9.113447 1.782420 0.000000 5.079807 4.870890 5.542910 4.071110 4.979219 3.443013 4.478959 6.419313 3.954960 2.173990 4.703681 6.821814 3.514803 1.107507 5.869952 2.197701 6.816815 7.202979 5.355778 3.630574 6.825127 7.091756 4.988274 4.203719 2.508573 2.530402 5.238146 3.914199 7.757342 7.210381 3.897105 4.359241 0.000000 3.338351 3.837173 3.876384 2.335054 4.086238 2.769231 3.623659 5.578961 3.352465 2.172287 4.416694 6.240116 2.835634 1.107306 5.658388 2.190442 5.050633 5.422887 4.302275 2.595300 6.096194 6.021580 4.145706 4.053446 3.093128 2.531320 4.939720 4.017777 7.251775 6.503028 2.722836 3.867427 1.798695 0.000000 6.238147 4.026321 7.594881 5.958463 2.781364 4.385732 3.022892 2.740367 5.778927 4.140279 2.191923 2.173042 6.828122 5.459755 1.106893 6.674482 7.256360 8.464445 3.755089 3.836869 2.874445 3.809670 6.204457 5.897159 4.321881 3.250831 3.075297 2.393918 2.565671 3.085698 7.083348 7.777584 5.659654 5.622696 0.000000 7.111467 5.390611 8.626235 6.583500 3.811858 5.848583 3.483481 3.516043 7.311887 5.440187 2.200480 2.193950 8.199223 6.518515 1.105462 7.904192 7.812680 8.917845 3.842356 4.388619 3.970767 4.331951 7.755761 7.530208 5.741570 4.397915 2.413669 2.681940 2.503994 2.562348 8.333307 9.216283 6.549664 6.510105 1.778800 0.000000 5.533954 5.087648 5.364773 5.200145 5.941564 3.375294 6.021730 7.343833 2.867882 2.825705 6.499111 8.109277 2.190117 2.185907 7.349209 1.111558 7.477899 7.913377 6.942599 5.255694 7.435129 7.994306 3.885648 2.731233 2.610705 3.828578 7.268921 5.795241 8.917886 8.697371 3.110563 2.482641 2.494339 3.103359 6.855983 8.168030 0.000000 4.879516 5.419178 4.516651 4.354412 6.206788 3.935367 6.038054 7.689736 3.506165 3.497402 6.747417 8.495873 2.182108 2.186307 7.855971 1.105644 6.679302 6.802095 6.762845 5.067017 7.983475 8.155883 4.343398 3.876142 3.802836 4.362020 7.340993 6.168059 9.429473 8.887552 2.493374 2.565131 2.557543 2.506635 7.592714 8.702163 1.781565 0.000000 2.481575 4.445911 3.017755 3.758583 4.894856 5.521106 5.211082 5.324033 5.872708 6.505929 6.744437 6.552649 6.022189 6.601921 7.334447 6.950352 1.102812 2.214621 4.776969 5.029133 5.823153 4.633733 5.374092 6.932087 7.489851 6.561177 7.099457 7.347330 7.298181 6.412051 5.118483 6.678153 7.540835 5.791254 7.644882 8.314341 7.929428 7.243226 0.000000 2.480191 4.309429 3.751843 2.968512 4.106401 5.363522 3.984153 4.543917 6.119511 6.019214 5.435289 5.457032 6.277492 6.117779 6.164004 6.845698 1.102797 2.217257 3.307553 3.874387 5.333739 3.885027 5.910000 7.161054 7.083615 5.801509 5.589822 6.134292 6.318402 5.109807 5.449795 7.146611 6.888086 5.206728 6.680675 7.042436 7.840283 7.146694 1.823551 0.000000 3.845837 6.477716 4.188965 4.234442 6.579020 7.222266 6.328071 7.135933 7.613315 7.841914 7.754971 8.039249 7.322797 7.506819 8.665366 7.928044 2.173313 1.106704 5.684912 5.934375 7.877456 6.455477 7.343149 8.721751 8.921612 7.819451 7.783436 8.328015 8.907256 7.617430 6.280065 7.989565 8.248456 6.480945 9.186409 9.511550 9.018881 7.895721 2.592836 2.602936 0.000000 2.999714 5.762847 3.504874 2.772665 5.791130 6.164246 5.289258 6.649745 6.627135 6.527509 6.651031 7.456093 6.166007 5.996520 7.780289 6.508826 2.173851 1.103807 4.809102 4.668614 7.460829 6.216819 6.599047 7.716806 7.619641 6.509532 6.668314 7.060301 8.446578 7.100340 5.164352 6.927231 6.637126 4.921621 8.273497 8.615284 7.612145 6.403090 3.118262 2.541121 1.796680 0.000000 2.988274 5.852120 2.704956 3.581123 6.355309 6.284974 6.241071 7.189014 6.388324 6.956570 7.730925 8.271549 5.893839 6.466054 8.712804 6.600346 2.171803 1.103894 5.892921 5.637474 7.804370 6.697036 6.117566 7.492827 7.977156 7.170159 7.948138 8.108478 9.184067 8.067587 4.803054 6.434977 7.286198 5.511457 9.046964 9.657483 7.685693 6.492399 2.540664 3.118131 1.795998 1.791648 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H25N2O2PS</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="1.579005"
                                 y3="1.309422"
                                 z3="-0.15129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.492044"
                                 y3="-0.259333"
                                 z3="-1.497974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.133154"
                                 y3="0.914989"
                                 z3="-0.607527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.203343"
                                 y3="0.950319"
                                 z3="1.451402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.811983"
                                 y3="0.301465"
                                 z3="-0.504988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.131412"
                                 y3="-1.700896"
                                 z3="-0.757066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.861238"
                                 y3="0.521839"
                                 z3="0.967629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.902939"
                                 y3="1.023354"
                                 z3="-1.237279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.338183"
                                 y3="-2.304116"
                                 z3="-1.402652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.266769"
                                 y3="-2.388778"
                                 z3="0.492989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.121632"
                                 y3="-0.155002"
                                 z3="1.574064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.210025"
                                 y3="1.029319"
                                 z3="-0.388533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.538648"
                                 y3="-2.376332"
                                 z3="-0.428975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.892622"
                                 y3="-2.400707"
                                 z3="1.518473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.270138"
                                 y3="-0.212858"
                                 z3="0.52819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.142611"
                                 y3="-3.068064"
                                 z3="0.896581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.605684"
                                 y3="3.275853"
                                 z3="-0.148373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.712276"
                                 y3="3.729895"
                                 z3="0.800537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.910965"
                                 y3="1.619381"
                                 z3="1.131412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.908572"
                                 y3="0.215821"
                                 z3="1.431704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.080706"
                                 y3="0.506753"
                                 z3="-2.197727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.59918"
                                 y3="2.068462"
                                 z3="-1.462516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.605102"
                                 y3="-1.710224"
                                 z3="-2.296479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.052897"
                                 y3="-3.324413"
                                 z3="-1.737112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.526019"
                                 y3="-3.434262"
                                 z3="0.214354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.173318"
                                 y3="-1.918673"
                                 z3="0.899301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.436885"
                                 y3="0.428892"
                                 z3="2.460299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.88949"
                                 y3="-1.175843"
                                 z3="1.932214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.077509"
                                 y3="1.065511"
                                 z3="-1.07283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.255826"
                                 y3="1.944054"
                                 z3="0.232986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.912963"
                                 y3="-1.351766"
                                 z3="-0.245362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.351329"
                                 y3="-2.9378"
                                 z3="-0.930453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.564274"
                                 y3="-2.95155"
                                 z3="2.421431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.122242"
                                 y3="-1.356264"
                                 z3="1.805769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.16505"
                                 y3="-1.123046"
                                 z3="-0.092879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.251201"
                                 y3="-0.277183"
                                 z3="1.033586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.935987"
                                 y3="-4.144836"
                                 z3="0.713743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.987926"
                                 y3="-3.018534"
                                 z3="1.607522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.784201"
                                 y3="3.548192"
                                 z3="-1.202013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.591215"
                                 y3="3.560593"
                                 z3="0.177106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.766947"
                                 y3="4.835017"
                                 z3="0.823102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.516966"
                                 y3="3.363565"
                                 z3="1.823301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.687575"
                                 y3="3.33454"
                                 z3="0.467266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 25 N 2 O 2 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.1793609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20N2P.C2H5O2S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5(3)4/h1-10H2;2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,2;18,17,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(3,4)/CRV:13.2;3.1,4.1,5.3/rA:43S3P2O1O1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3863771 0.2807165 0.2031590</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= 13861 NPrTT= 66881 LenC2= 12481 LenP2D= 37814.</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= 246 RedAO= T EigKep= 1.97D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43.</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">-1469.49636067572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.28489718281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.211463492913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.21357323222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.071323950594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1469.18495958452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.971386352307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.05222209534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.867262510818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.13581069995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083588604604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.24349196362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107681263670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.26090841913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017416455519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.27583247267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014924053539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.27905333141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003220858741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28038692093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001333589513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28028249634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000104424590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28053614724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000253650906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28054608668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009939434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28055012612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004039444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28037180777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000178318354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28037226748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000459711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28037082164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001445842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28037238457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001562930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28037241273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28037241614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28037241735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28037241745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.28037241752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-1470.28037242</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.464362550791e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.055822151679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.323661462952e+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=469255807.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203548 IEndB=      203548 NGot=   939524096 MDV=   477802778</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477802778 LenY=   477741821</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=  30381 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523416 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=469064790.</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= 30381 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.63D+03 3.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.15D+03 5.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.34D+00 3.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.12D-03 2.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 8.94D-08 2.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.46D-12 4.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.07D-15 8.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 594 with 132 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 227.67 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">260.938 15.760 252.176 4.648 7.969 169.891</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">624.407 123.790 560.111 55.493 78.889 397.614</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">PT4056.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T13:32:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-88.18761 -76.40965 -18.70423 -18.70316 -14.04077 -14.03441 -9.94951 -9.93729 -9.93723 -9.93073 -9.91565 -9.91369 -9.90606 -9.90405 -9.88538 -9.88289 -9.87932 -9.87616 -7.78178 -6.38312 -5.80250 -5.80056 -5.79591 -4.60155 -4.59811 -4.59543 -0.88160 -0.86814 -0.84656 -0.79868 -0.72999 -0.70918 -0.69662 -0.69042 -0.68829 -0.62990 -0.58776 -0.58436 -0.58029 -0.56550 -0.54170 -0.51522 -0.50003 -0.48409 -0.46719 -0.45155 -0.43055 -0.41903 -0.41066 -0.40127 -0.39963 -0.38768 -0.38614 -0.38134 -0.37302 -0.36751 -0.35740 -0.35149 -0.34814 -0.34173 -0.33360 -0.33251 -0.32575 -0.31375 -0.31146 -0.30170 -0.29775 -0.29615 -0.29363 -0.28996 -0.27578 -0.27418 -0.27215 -0.24715 -0.20178 -0.18603 -0.18422 -0.17801 -0.15614</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.10780 -0.01536 -0.00144 0.01076 0.01822 0.04172 0.07054 0.07134 0.07764 0.09252 0.10044 0.10627 0.10766 0.11129 0.11349 0.11783 0.12455 0.12838 0.13106 0.13454 0.14104 0.14630 0.15267 0.16071 0.16553 0.17065 0.17637 0.17931 0.18204 0.18443 0.19259 0.19377 0.20250 0.20555 0.20771 0.20855 0.21197 0.21753 0.22373 0.22697 0.23291 0.23883 0.24141 0.25465 0.26108 0.26952 0.27677 0.28330 0.28681 0.29362 0.29690 0.30346 0.30821 0.31163 0.31789 0.31983 0.32299 0.33749 0.34037 0.34562 0.35043 0.36100 0.36972 0.38225 0.38983 0.40070 0.41607 0.42630 0.43052 0.43332 0.43921 0.44652 0.44766 0.46021 0.47479 0.48069 0.48679 0.50161 0.51377 0.53747 0.55786 0.56645 0.58064 0.61980 0.63422 0.64937 0.67171 0.70295 0.71552 0.72307 0.75187 0.76692 0.78249 0.78292 0.79807 0.82609 0.83204 0.85685 0.86304 0.87670 0.88477 0.88853 0.89325 0.92019 0.94280 0.95592 0.96184 0.98002 0.99902 1.00821 1.03394 1.04025 1.04373 1.05954 1.06767 1.07745 1.08610 1.09861 1.10704 1.11690 1.11984 1.12772 1.14229 1.15172 1.17756 1.18789 1.20391 1.21833 1.23084 1.25628 1.27256 1.27464 1.32989 1.35810 1.39215 1.40938 1.43890 1.45362 1.49077 1.55911 1.57569 4.68356 4.69213 4.83012 5.13810 5.18414 5.28633 6.30484 7.32917 22.45729 22.47357 22.52120 22.56040 22.58294 22.60333 22.60682 22.63411 22.63861 22.67563 22.68048 22.68468 31.44450 31.47583 41.43953 41.49599 166.66733 191.54834</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">S P O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">0.773191 0.839851 -0.629974 -0.648792 -0.569812 -0.504217 -0.419338 -0.332959 -0.365383 -0.363885 -0.382833 -0.419370 -0.378799 -0.386269 -0.388670 -0.394668 -0.556074 -0.629688 0.231398 0.327791 0.230295 0.222497 0.230216 0.216272 0.211194 0.243844 0.210487 0.209499 0.225724 0.214241 0.292126 0.193784 0.189931 0.284653 0.209394 0.212909 0.172622 0.228652 0.242998 0.233193 0.210599 0.254060 0.259313</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S P O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.773191 0.839851 -0.629974 -0.648792 -0.569812 -0.504217 0.139851 0.119833 0.081105 0.091153 0.037153 0.020596 0.107111 0.088314 0.033633 0.006605 -0.079883 0.094284</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">-2.72010697e+00 -4.20570670e-01 -7.02392741e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.60937539e+02 1.57597703e+01 2.52175547e+02 4.64750347e+00 7.96893157e+00 1.69890818e+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">-20.2638 -15.4264 -4.7673 -0.0014 -0.0008 0.0013 6.6769 18.4320 34.5920</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">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|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="123">-10.4488 14.1251 33.9563 41.9625 47.5557 55.6359 84.9144 91.8050 105.2076 109.3108 128.2412 160.1162 174.2236 199.2358 217.3898 244.1123 248.5143 261.1561 270.5637 290.0371 301.5511 315.5863 331.1914 393.1993 416.4283 431.3309 445.0934 452.7639 483.1552 493.0542 525.8874 534.9580 658.4163 690.8499 730.8457 767.8202 778.6041 805.7333 818.5834 822.1415 827.1070 848.9204 856.1270 882.5082 894.5284 929.0895 931.8228 945.2102 950.6315 969.8559 1001.7287 1011.3272 1024.0880 1033.8770 1051.1547 1058.9408 1071.6820 1080.7695 1106.2777 1110.6002 1138.5023 1145.2313 1163.9517 1165.2726 1196.0226 1205.8170 1232.7138 1237.0769 1245.5325 1256.7186 1261.9349 1269.0409 1300.3195 1313.0996 1320.0794 1321.5348 1325.4865 1338.5013 1340.3764 1348.1397 1350.0203 1362.0734 1363.8334 1370.0204 1385.4648 1415.6893 1455.3835 1455.7890 1460.6105 1466.4357 1468.7025 1471.0812 1471.5762 1474.4094 1480.4956 1486.7776 1488.2798 1497.4518 2941.1826 2943.2835 2951.3867 2952.1799 2954.5326 2976.3171 2981.5437 2984.3692 2984.5819 2994.1827 2996.3452 3032.2340 3032.4176 3037.0506 3039.3273 3040.8821 3046.2384 3053.9644 3054.8931 3057.2330 3065.8424 3078.7669 3096.6761 3112.9096 3125.5217</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">3.3422 3.0651 3.1116 3.1273 4.8359 3.5143 3.5158 6.7219 5.9316 5.5217 2.9708 5.4386 2.9960 1.3540 4.2986 2.1611 2.6216 2.2082 2.3570 2.3877 3.0590 7.8537 2.4782 3.8307 2.3363 2.9278 3.1611 4.7942 4.3124 9.0997 2.6181 2.1500 2.8650 2.2853 12.3388 1.4069 1.6135 1.4843 1.9312 2.6470 2.8608 1.5229 1.9700 2.5464 2.6205 2.8089 2.9056 1.5117 1.4269 1.4557 2.0919 1.2461 2.2208 2.0660 2.3109 2.8111 1.9521 1.6206 3.0658 4.3630 2.2944 2.2706 1.2338 1.1917 1.5879 1.6676 1.2695 1.2559 1.2379 1.1902 1.3169 1.1985 1.2494 1.3500 1.2696 1.3360 1.2971 1.4041 1.3350 1.3489 1.3193 1.2910 1.3064 1.3085 1.1814 1.1145 1.0359 1.0808 1.0874 1.0783 1.0850 1.0778 1.0789 1.0891 1.0866 1.0505 1.0810 1.0730 1.0659 1.0712 1.0646 1.0703 1.0673 1.0607 1.0615 1.0383 1.0571 1.0638 1.0629 1.0825 1.0695 1.0990 1.0948 1.0981 1.1040 1.1042 1.0976 1.1002 1.1039 1.0970 1.1015 1.0888 1.1090</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0002 0.0004 0.0021 0.0032 0.0064 0.0064 0.0149 0.0334 0.0387 0.0389 0.0288 0.0821 0.0536 0.0317 0.1197 0.0759 0.0954 0.0887 0.1017 0.1183 0.1639 0.4609 0.1602 0.3489 0.2387 0.3209 0.3690 0.5790 0.5931 1.3034 0.4266 0.3625 0.7318 0.6426 3.8831 0.4887 0.5763 0.5678 0.7624 1.0542 1.1531 0.6466 0.8507 1.1684 1.2355 1.4286 1.4865 0.7957 0.7597 0.8067 1.2368 0.7509 1.3723 1.3011 1.5044 1.8573 1.3209 1.1153 2.2107 3.1706 1.7522 1.7546 0.9849 0.9534 1.3383 1.4286 1.1366 1.1324 1.1315 1.1075 1.2356 1.1372 1.2447 1.3715 1.3035 1.3747 1.3427 1.4821 1.4131 1.4445 1.4167 1.4111 1.4316 1.4470 1.3361 1.3161 1.2928 1.3495 1.3669 1.3663 1.3789 1.3743 1.3766 1.3950 1.4033 1.3682 1.4107 1.4176 5.4325 5.4675 5.4637 5.4958 5.4892 5.5360 5.5596 5.4484 5.5480 5.6188 5.6225 5.8640 5.7946 5.9726 5.9583 5.9827 6.0358 6.0678 6.0352 6.0585 6.1135 6.1267 6.2234 6.2162 6.3830</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.9354 0.2397 0.3929 0.7128 4.0300 1.2720 1.6573 2.7687 4.0915 6.4007 0.9601 13.1003 0.6686 0.9763 30.4018 2.8319 0.7311 1.6053 0.0830 0.6205 27.0258 7.0657 7.0514 4.0034 11.4376 0.5892 0.9837 5.5591 10.3554 24.8122 4.9876 10.2399 15.6287 33.6354 42.6101 4.4419 10.9238 0.9921 8.5516 6.3300 80.8145 12.4964 7.2339 3.3073 3.3320 91.0837 107.6646 33.6127 9.7441 33.8914 43.3576 0.3103 5.6980 15.3518 53.2691 19.1785 2.2833 21.3678 2.1659 6.5664 10.2977 15.2560 0.9087 0.1692 5.8086 19.9362 9.0159 24.7349 6.0981 4.3853 0.4786 4.7895 4.4848 1.5161 0.1887 3.1346 1.6871 4.0913 5.0403 21.3656 3.7509 0.3904 9.4200 5.6311 33.5030 1.5362 15.2348 15.0525 17.4040 7.5685 8.7141 11.6740 15.0690 19.6412 0.0969 11.1527 10.8409 18.0048 69.3979 37.8513 66.2970 12.9818 93.1709 39.5898 64.1422 33.7690 40.2862 47.2737 44.4596 3.7004 17.9132 12.1624 36.9468 26.0357 8.7853 21.1916 37.9109 50.0962 70.7478 13.1808 1.7379 7.9567 19.0450</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">16 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-2.823645"
                        y3="-1.46555"
                        z3="-1.940977"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.780751"
                        y3="-0.03885"
                        z3="-1.60601"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.42087"
                        y3="-3.946508"
                        z3="0.862703"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.679229"
                        y3="-4.575886"
                        z3="-0.225666"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.504997"
                        y3="-0.689799"
                        z3="-0.269752"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.188258"
                        y3="0.633719"
                        z3="-1.419513"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.055239"
                        y3="3.668954"
                        z3="0.646987"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.669288"
                        y3="2.458099"
                        z3="-0.570434"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.496905"
                        y3="4.829802"
                        z3="-1.62901"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.370428"
                        y3="3.658407"
                        z3="-2.395131"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.753996"
                        y3="4.837913"
                        z3="-1.19564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.1793609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H20N2P.C2H5O2S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5(3)4/h1-10H2;2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,5,6,2;18,17,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(3,4)/CRV:13.2;3.1,4.1,5.3/rA:43S3P2O1O1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1;s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
