<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000168479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.1117"
                        y3="-0.5900"
                        z3="-0.0250"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.2562"
                        y3="-0.5973"
                        z3="-1.5159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.2936"
                        y3="-2.3673"
                        z3="1.0701"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.6304"
                        y3="-1.7077"
                        z3="-1.0746"/>
                  <atom elementType="O" id="a5" x3="2.9819" y3="1.5631" z3="1.1416"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.4863"
                        y3="0.6986"
                        z3="-0.4200"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3409"
                        y3="-0.9347"
                        z3="-0.0436"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0696"
                        y3="-0.4616"
                        z3="0.3226"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4499"
                        y3="0.0377"
                        z3="0.3519"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.9925"
                        y3="0.8589"
                        z3="0.6039"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0848"
                        y3="-1.5441"
                        z3="0.0092"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4117"
                        y3="1.6169"
                        z3="0.0550"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.4926"
                        y3="0.7074"
                        z3="0.4568"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6856"
                        y3="2.7200"
                        z3="-0.9319"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.3962"
                        y3="-1.1275"
                        z3="-1.1238"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5282"
                        y3="-1.9032"
                        z3="0.4394"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1326"
                        y3="-0.2262"
                        z3="1.3918"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.3219"
                        y3="0.9915"
                        z3="-0.1705"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.4047"
                        y3="0.2281"
                        z3="1.4294"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1317"
                        y3="0.8094"
                        z3="-1.3660"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7373"
                        y3="0.9837"
                        z3="1.6609"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6508"
                        y3="1.7434"
                        z3="0.0572"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.7798"
                        y3="0.5938"
                        z3="-0.5939"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.8576"
                        y3="-0.1705"
                        z3="1.0007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.0041"
                        y3="1.5897"
                        z3="0.8541"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1922"
                        y3="3.5473"
                        z3="-0.4272"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.3248"
                        y3="2.3394"
                        z3="-1.7332"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.7496"
                        y3="3.0924"
                        z3="-1.3581"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9328"
                        y3="-3.0807"
                        z3="0.8585"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C 8 H 15 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.15489999999988</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/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7,9,11H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,7,9,12,8,11,6,5,3,4,2,1/CRV:6.3,8.3,10.1,12.1,13.1,14.3/rA:29S3O1OO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:s1;;;;;;s6s7;s1s7;s1;s3s4s8;s5s6;s10;s12;s7;s7;s8;s9;s9;s6;s10;s10;s13;s13;s13;s14;s14;s14;s3;/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-23280.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=000168479.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">000168479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 9 10 11 29 11 12 8 12 20 8 9 15 16 11 17 18 19 13 21 22 14 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4979 1.8159 1.8085 1.359 0.981 1.2244 1.2283 1.4392 1.3875 1.0163 1.5321 1.527 1.0987 1.0983 1.5168 1.0966 1.095 1.0951 1.5149 1.0945 1.0945 1.5053 1.0952 1.0953 1.0945 1.0935 1.0934 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 2 9 11 8 8 12 8 8 8 9 9 15 6 6 6 7 7 11 1 1 1 7 7 18 1 1 1 13 13 21 3 3 4 5 5 6 10 10 10 23 23 24 12 12 12 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 10 10 29 12 20 20 9 15 16 15 16 16 7 11 17 11 17 17 7 18 19 18 19 19 13 21 22 21 22 22 4 8 8 6 14 14 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">107.2502 107.6405 95.5427 111.8548 123.3673 117.8498 118.6322 114.208 109.6043 108.915 109.2589 108.8908 105.6071 113.0891 105.9581 108.2649 110.2681 110.6225 108.4333 112.9998 108.0016 107.5824 110.2561 109.607 108.2481 111.6165 108.2778 108.7651 109.6374 109.9658 108.5078 122.7951 111.9533 125.206 125.694 121.8451 112.4522 111.2982 111.2179 110.2983 107.811 108.0185 108.0663 109.6405 109.3761 110.4418 109.3146 108.5841 109.4639</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">2 2 2 10 10 10 2 2 2 9 9 9 29 29 12 12 12 20 20 20 8 8 20 20 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 6 6 7 7 17 17 1 1 1 21 21 21 22 22 22 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 9 9 9 9 9 10 10 10 10 10 10 11 11 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">7 18 19 7 18 19 13 21 22 13 21 22 4 8 7 11 17 7 11 17 5 14 5 14 6 11 17 6 11 17 6 11 17 1 18 19 1 18 19 1 18 19 3 4 3 4 3 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-69.5813 52.6547 169.293 179.9962 -57.7678 58.8705 69.9114 -169.3197 -51.5913 -179.9985 -59.2296 58.4989 0.8567 178.5165 152.9923 -86.1052 30.0433 -31.5382 89.3643 -154.4872 -0.0049 178.9312 -175.441 3.4951 -66.8206 174.753 54.8113 56.1371 -62.2893 177.769 171.221 52.7945 -67.1472 -177.2489 61.7862 -57.2774 59.6061 -61.3587 179.5777 -55.2772 -176.242 64.6944 146.5329 -35.8747 -90.7563 86.8361 30.4985 -151.9091 -60.7811 59.4524 179.3395 179.247 -60.5195 59.3676 60.0235 -179.7431 -59.8559 -16.3859 103.4675 -135.9992 164.6312 -75.5154 45.0179</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 34791 LenC2= 6225 LenP2D= 19984.</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= 178 RedAO= T EigKep= 2.80D-03 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 26 out of a maximum of 150</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="81">0.00031 0.00161 0.00265 0.00319 0.00357 0.00441 0.00732 0.00924 0.01427 0.01878 0.02232 0.03530 0.03746 0.04205 0.04619 0.04677 0.04710 0.04977 0.05206 0.05337 0.05601 0.05722 0.05928 0.06905 0.06973 0.07554 0.08173 0.08581 0.08936 0.09200 0.12056 0.12348 0.12544 0.12953 0.15202 0.15734 0.15905 0.15994 0.16031 0.16081 0.16152 0.16315 0.17036 0.18716 0.19294 0.19706 0.22073 0.22799 0.24386 0.24943 0.25142 0.25673 0.26527 0.28204 0.29366 0.30816 0.31365 0.31613 0.32324 0.33489 0.33923 0.33994 0.34136 0.34192 0.34227 0.34278 0.34322 0.34365 0.34433 0.34450 0.34684 0.34725 0.37999 0.41273 0.45256 0.47416 0.51015 0.51200 0.55253 0.89687 0.92550</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.91757720D-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">0.00154513 0.00000353 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000340 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">3.18073 3.80311 3.68311 2.63010 1.88139 2.36477 2.40409 2.77625 2.62015 1.93647 2.95128 2.88300 2.11867 2.08546 2.88861 2.09095 2.08129 2.07950 2.88760 2.08569 2.08254 2.88008 2.08796 2.08721 2.08963 2.08423 2.08713 2.08495 1.80750 1.78504 1.69556 1.91696 2.13224 2.02559 2.09970 1.97666 1.91634 1.88701 1.88281 1.93170 1.86630 1.99284 1.87830 1.87803 1.90770 1.90096 1.90436 1.87771 1.84445 1.79900 2.00304 1.99561 1.92499 1.89176 1.84517 1.82174 1.99562 1.96620 1.93027 2.14574 1.94379 2.19341 2.12887 2.13645 2.01787 1.91458 1.95554 1.92191 1.89328 1.89121 1.88588 1.90773 1.90011 1.98071 1.86935 1.90594 1.89673 0.01085 2.15850 -2.10384 -1.81332 0.33433 2.35518 0.99601 -3.14023 -1.10331 2.83932 -1.29692 0.74000 -0.01304 3.10576 1.76025 -2.40201 -0.35190 -1.62236 0.49857 2.54867 -0.15727 2.98383 -3.04787 0.09323 -1.09912 3.07944 1.00027 1.00664 -1.09799 3.10602 3.03688 0.93226 -1.14692 2.20795 0.16093 -2.08874 0.08330 -1.96372 2.06980 -1.95294 2.28324 0.03357 2.96620 -0.19894 -1.14379 1.97426 0.93327 -2.23186 -0.93677 1.16704 -3.01668 -2.98982 -0.88601 1.21345 1.07003 -3.10934 -1.00987 -0.86554 1.17100 -2.99752 2.27655 -1.97010 0.14456</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">0.00003 0.00005 -0.00010 -0.00005 0.00000 0.00004 -0.00002 -0.00004 0.00000 -0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">0.00007 0.00052 -0.00077 -0.00016 -0.00001 0.00006 -0.00004 -0.00013 0.00001 -0.00006 0.00013 -0.00009 0.00006 -0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00015 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00004 0.00004 -0.00002 -0.00003 -0.00011 0.00010 -0.00004 0.00005 -0.00001 0.00019 -0.00009 0.00006 -0.00017 -0.00016 0.00002 0.00006 0.00019 0.00024 -0.00004 0.00002 -0.00013 -0.00017 0.00009 -0.00012 0.00011 -0.00015 0.00005 0.00014 -0.00005 0.00004 0.00013 0.00025 -0.00014 -0.00014 -0.00008 0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00012 -0.00010 0.00003 0.00001 0.00016 0.00004 0.00008 -0.00009 0.00003 -0.00009 -0.00003 0.00010 -0.00026 -0.00021 -0.00029 -0.00033 -0.00028 -0.00036 0.00123 0.00116 0.00124 0.00112 0.00106 0.00113 0.00013 -0.00002 -0.00070 -0.00074 -0.00065 -0.00031 -0.00035 -0.00026 0.00035 0.00038 -0.00010 -0.00007 0.00061 0.00060 0.00067 0.00056 0.00055 0.00061 0.00061 0.00060 0.00066 -0.00003 -0.00011 -0.00021 0.00012 0.00004 -0.00006 -0.00015 -0.00023 -0.00033 0.00025 0.00010 0.00044 0.00029 0.00021 0.00006 -0.00042 -0.00056 -0.00056 -0.00053 -0.00067 -0.00067 -0.00017 -0.00031 -0.00030 -0.00403 -0.00414 -0.00406 -0.00405 -0.00417 -0.00409</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">0.00005 0.00017 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00007 -0.00011 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00007 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00004 -0.00010 0.00002 -0.00002 -0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00002 -0.00011 -0.00013 0.00004 0.00007 0.00004 0.00006 0.00006 0.00000 0.00001 -0.00004 -0.00002 -0.00001 -0.00004 0.00006 -0.00002 -0.00005 -0.00001 0.00006 0.00004 0.00002 -0.00004 0.00003 -0.00007 0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00004 0.00001 -0.00020 -0.00024 -0.00021 -0.00017 -0.00022 -0.00018 -0.00020 -0.00021 -0.00021 -0.00020 -0.00021 -0.00022 0.00002 0.00006 0.00002 0.00006 0.00005 -0.00015 -0.00011 -0.00013 0.00002 0.00005 0.00020 0.00023 -0.00001 -0.00007 -0.00005 -0.00010 -0.00016 -0.00013 -0.00008 -0.00014 -0.00012 -0.00024 -0.00005 -0.00024 -0.00023 -0.00004 -0.00023 -0.00016 0.00004 -0.00016 -0.00008 -0.00004 -0.00005 -0.00002 -0.00007 -0.00003 0.00007 0.00015 0.00015 0.00005 0.00013 0.00013 0.00011 0.00019 0.00020 -0.00077 -0.00080 -0.00075 -0.00080 -0.00082 -0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">0.00012 0.00069 -0.00095 -0.00016 -0.00001 0.00007 -0.00003 -0.00017 0.00000 -0.00006 0.00020 -0.00021 0.00005 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00016 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00005 -0.00004 -0.00003 -0.00009 0.00009 -0.00011 0.00006 0.00000 0.00016 -0.00011 0.00009 -0.00013 -0.00012 -0.00008 0.00008 0.00017 0.00023 0.00000 0.00000 -0.00012 -0.00018 0.00007 -0.00023 -0.00002 -0.00011 0.00012 0.00017 0.00001 0.00011 0.00013 0.00026 -0.00017 -0.00016 -0.00009 -0.00002 0.00007 -0.00005 -0.00003 -0.00002 0.00005 -0.00008 -0.00008 -0.00001 0.00003 0.00009 0.00006 0.00008 -0.00008 0.00007 -0.00011 -0.00007 0.00011 -0.00046 -0.00045 -0.00049 -0.00050 -0.00049 -0.00054 0.00103 0.00096 0.00103 0.00092 0.00085 0.00092 0.00015 0.00004 -0.00068 -0.00068 -0.00060 -0.00046 -0.00046 -0.00038 0.00037 0.00042 0.00010 0.00016 0.00060 0.00052 0.00062 0.00046 0.00039 0.00048 0.00052 0.00045 0.00055 -0.00028 -0.00016 -0.00046 -0.00011 0.00000 -0.00029 -0.00031 -0.00020 -0.00049 0.00018 0.00006 0.00039 0.00027 0.00014 0.00002 -0.00035 -0.00042 -0.00041 -0.00048 -0.00054 -0.00053 -0.00006 -0.00012 -0.00011 -0.00480 -0.00494 -0.00481 -0.00485 -0.00499 -0.00486</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">3.18084 3.80380 3.68216 2.62994 1.88138 2.36483 2.40406 2.77609 2.62015 1.93641 2.95148 2.88280 2.11871 2.08543 2.88859 2.09095 2.08126 2.07950 2.88776 2.08570 2.08254 2.88010 2.08793 2.08721 2.08959 2.08428 2.08709 2.08492 1.80740 1.78512 1.69545 1.91702 2.13224 2.02575 2.09959 1.97675 1.91621 1.88689 1.88273 1.93178 1.86647 1.99307 1.87830 1.87802 1.90758 1.90078 1.90443 1.87748 1.84442 1.79890 2.00316 1.99578 1.92500 1.89187 1.84530 1.82200 1.99545 1.96603 1.93018 2.14573 1.94385 2.19335 2.12884 2.13643 2.01792 1.91450 1.95546 1.92190 1.89331 1.89130 1.88594 1.90781 1.90003 1.98078 1.86924 1.90587 1.89685 0.01039 2.15804 -2.10433 -1.81382 0.33383 2.35464 0.99704 -3.13927 -1.10228 2.84024 -1.29607 0.74092 -0.01289 3.10579 1.75957 -2.40269 -0.35250 -1.62282 0.49811 2.54829 -0.15690 2.98425 -3.04777 0.09338 -1.09852 3.07997 1.00089 1.00710 -1.09760 3.10651 3.03741 0.93271 -1.14637 2.20767 0.16077 -2.08919 0.08319 -1.96371 2.06951 -1.95325 2.28304 0.03308 2.96638 -0.19888 -1.14340 1.97453 0.93341 -2.23184 -0.93712 1.16662 -3.01708 -2.99030 -0.88656 1.21292 1.06998 -3.10946 -1.00998 -0.87033 1.16606 -3.00233 2.27170 -1.97509 0.13970</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000096 0.000015 0.008974 0.001545</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">-9.380148e-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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 9 10 11 29 11 12 8 12 20 8 9 15 16 11 17 18 19 13 21 22 14 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.6832 2.0125 1.949 1.3918 0.9956 1.2514 1.2722 1.4691 1.3865 1.0247 1.5618 1.5256 1.1211 1.1036 1.5286 1.1065 1.1014 1.1004 1.5281 1.1037 1.102 1.5241 1.1049 1.1045 1.1058 1.1029 1.1045 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 2 9 11 8 8 12 8 8 8 9 9 15 6 6 6 7 7 11 1 1 1 7 7 18 1 1 1 13 13 21 3 3 4 5 5 6 10 10 10 23 23 24 12 12 12 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 10 10 29 12 20 20 9 15 16 15 16 16 7 11 17 11 17 17 7 18 19 18 19 19 13 21 22 21 22 22 4 8 8 6 14 14 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">103.5619 102.2751 97.1485 109.8335 122.1685 116.0578 120.3038 113.2546 109.7981 108.1179 107.8771 110.6783 106.9314 114.1813 107.6186 107.6029 109.3033 108.9167 109.1121 107.5846 105.6789 103.0752 114.766 114.3401 110.2936 108.39 105.7205 104.3781 114.3407 112.6547 110.5965 122.9421 111.3707 125.6729 121.9753 122.4093 115.6153 109.6971 112.0443 110.1176 108.4769 108.3583 108.0531 109.305 108.8685 113.4863 107.106 109.2025 108.6748</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 10 10 10 2 2 2 9 9 9 29 29 12 12 12 20 20 20 8 8 20 20 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 6 6 7 7 17 17 1 1 1 21 21 21 22 22 22 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 9 9 9 9 9 10 10 10 10 10 10 11 11 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">7 18 19 7 18 19 13 21 22 13 21 22 4 8 7 11 17 7 11 17 5 14 5 14 6 11 17 6 11 17 6 11 17 1 18 19 1 18 19 1 18 19 3 4 3 4 3 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">0.6215 123.6727 -120.5412 -103.8957 19.1555 134.9416 57.0672 -179.9217 -63.2148 162.6809 -74.308 42.3989 -0.7474 177.9469 100.855 -137.6248 -20.1624 -92.9544 28.5658 146.0282 -9.011 170.9608 -174.6302 5.3416 -62.9748 176.4391 57.3112 57.6761 -62.91 177.9621 174.0005 53.4144 -65.7135 126.506 9.2208 -119.6759 4.7726 -112.5126 118.5907 -111.895 130.8199 1.9232 169.9508 -11.3982 -65.5343 113.1168 53.4726 -127.8764 -53.673 66.8664 -172.8429 -171.3043 -50.7649 69.5258 61.3085 -178.1521 -57.8614 -49.5915 67.0932 -171.7455 130.4368 -112.8785</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.1117"
                                 y3="-0.5900"
                                 z3="-0.0250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.2562"
                                 y3="-0.5973"
                                 z3="-1.5159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.2936"
                                 y3="-2.3673"
                                 z3="1.0701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.6304"
                                 y3="-1.7077"
                                 z3="-1.0746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="2.9819" y3="1.5631" z3="1.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.4863"
                                 y3="0.6986"
                                 z3="-0.4200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3409"
                                 y3="-0.9347"
                                 z3="-0.0436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0696"
                                 y3="-0.4616"
                                 z3="0.3226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4499"
                                 y3="0.0377"
                                 z3="0.3519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.9925"
                                 y3="0.8589"
                                 z3="0.6039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0848"
                                 y3="-1.5441"
                                 z3="0.0092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4117"
                                 y3="1.6169"
                                 z3="0.0550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.4926"
                                 y3="0.7074"
                                 z3="0.4568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6856"
                                 y3="2.7200"
                                 z3="-0.9319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.3962"
                                 y3="-1.1275"
                                 z3="-1.1238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.5282"
                                 y3="-1.9032"
                                 z3="0.4394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.1326"
                                 y3="-0.2262"
                                 z3="1.3918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.3219"
                                 y3="0.9915"
                                 z3="-0.1705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.4047"
                                 y3="0.2281"
                                 z3="1.4294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.1317"
                                 y3="0.8094"
                                 z3="-1.3660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.7373"
                                 y3="0.9837"
                                 z3="1.6609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.6508"
                                 y3="1.7434"
                                 z3="0.0572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.7798"
                                 y3="0.5938"
                                 z3="-0.5939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.8576"
                                 y3="-0.1705"
                                 z3="1.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.0041"
                                 y3="1.5897"
                                 z3="0.8541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.1922"
                                 y3="3.5473"
                                 z3="-0.4272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.3248"
                                 y3="2.3394"
                                 z3="-1.7332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.7496"
                                 y3="3.0924"
                                 z3="-1.3581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.9328"
                                 y3="-3.0807"
                                 z3="0.8585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.15489999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7,9,11H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,7,9,12,8,11,6,5,3,4,2,1/CRV:6.3,8.3,10.1,12.1,13.1,14.3/rA:29S3O1OO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:s1;;;;;;s6s7;s1s7;s1;s3s4s8;s5s6;s10;s12;s7;s7;s8;s9;s9;s6;s10;s10;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dictRef="g:totaloccup"
                             rows="178">0.74108 1.22729 0.97814 1.00552 1.13142 0.71290 1.79523 1.80336 1.79791 0.21020 0.20910 0.20900 0.67654 0.77979 0.71249 0.40064 0.60106 0.16026 1.13259 0.85915 0.95268 1.06008 1.20363 1.27721 0.89698 0.51186 0.54193 0.27517 1.13229 0.85943 0.95279 0.86631 1.19069 1.09438 1.19116 0.41217 0.29886 0.39495 1.13249 0.85919 0.97626 0.83587 1.09561 1.20537 1.09505 0.34717 0.40984 0.25590 1.13246 0.85924 0.97206 0.83980 1.08897 1.24393 1.07200 0.35703 0.42464 0.24559 1.15912 0.83119 0.82269 0.69725 1.10312 1.02440 1.00563 0.32790 0.21825 0.18973 1.17421 0.81416 0.72007 0.64345 0.83519 0.90918 0.94691 0.04714 0.14972 0.18732 1.17424 0.81410 0.73503 0.56541 0.88257 0.81599 0.94660 0.03401 -0.00170 0.14582 1.17422 0.81407 0.71757 0.74824 0.84688 0.91568 0.94340 0.07432 0.17917 0.27630 1.17422 0.81415 0.72300 0.71138 0.89856 0.87214 0.93839 0.08446 0.15739 0.22397 1.17460 0.81379 0.81152 0.20367 0.82002 0.82460 0.81540 0.15410 0.13145 0.08736 1.17451 0.81420 0.79675 0.19080 0.78422 0.85224 0.86676 0.12086 0.09021 0.07131 1.17417 0.81437 0.72253 0.68295 0.85238 0.93533 0.94821 0.10744 0.21541 0.22260 1.17414 0.81428 0.72741 0.70856 0.93610 0.90666 0.91991 0.20712 0.19500 0.21499 0.51130 0.23298 0.51302 0.24058 0.50936 0.20688 0.50959 0.21000 0.51078 0.23907 0.49609 0.18154 0.51148 0.24688 0.51003 0.21835 0.50942 0.23281 0.51258 0.26211 0.51197 0.25627 0.50791 0.23078 0.50827 0.23801 0.51226 0.26670 0.47688 0.13725</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1051 0.9875 2.0894</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1261</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.9925 -83.8223 -101.1657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.4941 -17.5003 -10.4196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6656 10.5045 -6.8389 -11.4941 -17.5003 -10.4196</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.9603 -22.1495 7.3398 54.4580 4.0079 36.5742 34.0600 7.9970 1.1356 -22.4508</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4556.8793 -1017.5839 -438.3300 -223.8680 -151.0958 -113.4730 -24.4465 -23.9827 3.6264 -888.5666 -959.9325 -286.4783 -103.2518 16.2884 -21.5713</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="-2.947512"
                                 y3="-0.550277"
                                 z3="0.934626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.820971"
                                 y3="-1.426476"
                                 z3="-0.496917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.374866"
                                 y3="-2.717146"
                                 z3="0.119002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.145343"
                                 y3="-1.425838"
                                 z3="-1.798568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.047756"
                                 y3="1.92897"
                                 z3="1.433033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.833416"
                                 y3="0.552446"
                                 z3="-0.429315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.227459"
                                 y3="-1.442935"
                                 z3="0.741203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.073503"
                                 y3="-0.693811"
                                 z3="0.31065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.092127"
                                 y3="-0.640852"
                                 z3="1.708949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.856972"
                                 y3="1.291233"
                                 z3="0.302711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.911033"
                                 y3="-1.608458"
                                 z3="-0.582961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.921058"
                                 y3="1.797754"
                                 z3="0.173985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.97703"
                                 y3="1.507659"
                                 z3="-0.713935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.856265"
                                 y3="2.992977"
                                 z3="-0.769436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.848256"
                                 y3="-1.676077"
                                 z3="-0.162807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.06463"
                                 y3="-2.408694"
                                 z3="1.188275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.65667"
                                 y3="-0.438569"
                                 z3="1.215677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.777373"
                                 y3="0.405025"
                                 z3="1.850686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.252431"
                                 y3="-1.126563"
                                 z3="2.68328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.814455"
                                 y3="0.47294"
                                 z3="-1.450786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.934115"
                                 y3="1.921343"
                                 z3="1.205575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.85406"
                                 y3="1.377643"
                                 z3="-0.145818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.915713"
                                 y3="0.738656"
                                 z3="-1.504932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.976699"
                                 y3="1.451277"
                                 z3="-0.247659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.87488"
                                 y3="2.502192"
                                 z3="-1.186408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.113562"
                                 y3="3.715673"
                                 z3="-0.391882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.835913"
                                 y3="3.502993"
                                 z3="-0.767589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.601922"
                                 y3="2.720253"
                                 z3="-1.807811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.888406"
                                 y3="-3.312839"
                                 z3="-0.49143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.15489999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7,9,11H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,7,9,12,8,11,6,5,3,4,2,1/CRV:6.3,8.3,10.1,12.1,13.1,14.3/rA:29S3O1OO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:s1;;;;;;s6s7;s1s7;s1;s3s4s8;s5s6;s10;s12;s7;s7;s8;s9;s9;s6;s10;s10;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.683167 0.000000 5.804160 5.389055 0.000000 5.845863 5.134059 2.323194 0.000000 4.728345 5.472730 5.007425 4.785674 0.000000 4.167943 4.156350 3.656085 2.740367 2.325747 0.000000 2.869309 2.873937 2.963587 3.475761 3.670769 2.545017 0.000000 4.071671 4.044241 2.413331 2.476591 2.852961 1.469131 1.561751 0.000000 2.012519 2.910661 4.342692 4.837363 3.355476 3.115100 1.525620 2.578371 0.000000 1.949019 2.833134 6.593405 6.068030 4.114758 3.834140 3.818676 4.403304 2.970713 0.000000 5.198872 4.736283 1.391791 1.251380 4.162076 2.419581 2.520705 1.528586 3.899753 5.650353 0.000000 4.588863 4.984832 4.743512 3.972578 1.272192 1.386522 3.484665 2.499962 3.515086 3.814006 3.627023 0.000000 2.830682 3.161127 7.673940 6.874975 5.480460 4.912620 4.988257 5.603938 4.336949 1.528051 6.663079 4.986363 0.000000 5.470576 5.755684 5.975030 4.716646 2.453498 2.464223 4.809761 3.847880 4.810752 4.222980 4.724459 1.524073 5.056678 0.000000 2.622720 2.016317 3.398788 3.420521 4.374692 2.804525 1.121150 2.209562 2.152819 3.613388 2.791912 3.912978 4.497682 5.007340 0.000000 3.548386 3.483004 2.564309 3.770491 4.454411 3.460633 1.103576 2.174598 2.175879 4.796816 2.680832 4.410947 5.940643 5.799773 1.787599 0.000000 4.614104 4.894712 2.628767 3.209232 2.454234 2.089462 2.187194 1.106483 2.800021 4.919215 2.160657 2.574371 6.264964 4.044357 3.115492 2.533127 0.000000 2.541903 3.611361 4.762699 5.021094 2.414113 2.795493 2.224481 2.646676 1.101371 2.739767 4.147804 2.763276 4.246279 4.028810 2.896578 3.010776 2.653197 0.000000 2.502638 3.558640 4.718343 5.632174 4.023712 4.105858 2.218630 3.350614 1.100424 3.753318 4.572532 4.424053 5.089561 5.773946 2.926693 2.369292 3.330174 1.806835 0.000000 4.570510 4.211172 3.882753 2.344690 3.238961 1.024737 3.092084 2.128631 3.854804 4.150148 2.507553 2.099137 4.957007 2.610856 3.006954 3.978781 2.941122 3.665822 4.890903 0.000000 2.486464 3.757549 7.133128 6.784496 3.988369 4.329092 4.342809 4.868359 3.195489 1.103700 6.255702 3.992720 2.223358 4.406364 4.377752 5.267067 5.161840 2.714208 3.781720 4.817250 0.000000 2.465740 2.986850 5.892474 5.156191 3.349219 2.825571 3.374655 3.615233 2.845176 1.102033 4.825331 2.824898 2.201513 3.216219 3.215142 4.449441 4.180612 2.468050 3.825807 3.105222 1.813392 0.000000 2.924074 2.627233 7.358744 6.442643 5.889355 4.872971 4.838148 5.499142 4.494965 2.166529 6.349011 5.228269 1.104899 5.328666 4.128139 5.744763 6.311815 4.606588 5.302191 4.737934 3.115948 2.550668 0.000000 3.085712 3.604270 8.459061 7.836236 6.272717 5.882035 5.648858 6.443450 4.826512 2.195852 7.544220 5.922953 1.104505 6.055787 5.179922 6.509707 7.050848 4.809577 5.394983 5.995175 2.550490 3.125167 1.792835 0.000000 3.830974 4.125598 8.246509 7.214377 5.605568 5.151966 5.708186 6.078002 5.099562 2.172564 7.123088 5.034672 1.105785 4.774774 5.259862 6.728719 6.709406 4.818360 5.917735 5.116407 2.635148 2.535971 1.792535 1.788764 0.000000 5.415545 5.921505 6.837811 5.704562 2.719437 3.244318 5.292581 4.567120 4.984625 3.896721 5.622614 2.156541 4.659612 1.102926 5.481655 6.325122 4.714144 4.096739 5.896593 3.482505 3.880699 3.065692 5.131916 5.573064 4.243993 0.000000 6.496745 6.786715 6.306080 5.045001 2.818063 3.134511 5.567420 4.399663 5.646070 5.297225 5.115336 2.152060 6.146099 1.104459 5.864579 6.473862 4.416037 4.825147 6.548217 3.269764 5.398903 4.303442 6.423895 7.133831 5.812931 1.775635 0.000000 5.551199 5.534438 6.035002 4.424059 3.365704 2.579385 4.951513 4.045503 5.151158 4.296550 4.685271 2.209155 4.861456 1.103309 4.912919 5.964169 4.498013 4.543934 6.197299 2.285399 4.714054 3.255252 4.942417 5.930041 4.524981 1.798391 1.793732 0.000000 6.612361 6.012934 0.995590 2.412784 5.879466 4.378044 3.837257 3.285805 5.275018 7.405235 1.966863 5.516465 8.391717 6.631003 4.092630 3.407726 3.562698 5.722408 5.657306 4.421964 8.011132 6.679151 7.983597 9.198701 8.946486 7.557093 6.902143 6.584760 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6842645 0.4004759 0.3114061</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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 34791 LenC2= 6457 LenP2D= 20929.</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= 178 RedAO= T EigKep= 3.19D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29.</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">-1066.01511983118</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1065.61978740480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.395332426381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.28284078866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.663053383854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.29758926970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014748481040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.50485445409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207265184397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56144288553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056588431441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56464891537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003206029833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56577706163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001128146259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56589125658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114194953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56590165386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010397282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56599347797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091824108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56599341602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56599357375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56599365354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56599366856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56599366948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56599366958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.56599366962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1066.56599367</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.063876682028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.590730818402e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.420142393982e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.28224160e-01 3.88512379e-01 8.22018915e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000163115 -0.050857761 0.132894655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014307117 0.001226547 -0.154973942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005931989 -0.007261184 0.026913584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017741794 -0.003528150 -0.035137829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017095263 -0.012469613 0.049142844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010280306 0.015419056 -0.000213698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009768232 -0.007558184 -0.004748926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004923986 0.000730377 0.006167206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039823536 0.017066232 0.010379475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017145848 0.034161672 0.015802955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013826869 -0.000952803 0.012540611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015590191 0.007765957 -0.040385767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004971274 -0.004258070 -0.002743432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000946889 0.006957773 -0.002810371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000446438 -0.000701936 -0.007106300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001534270 -0.005053746 0.003942752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000940808 -0.000208179 0.005529144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000742150 0.006890136 -0.003740554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001462501 0.001134578 0.006727998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199856 -0.000033196 -0.004373360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004088926 -0.000272779 0.006072233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005003023 0.004693568 -0.004668478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001446512 -0.000370586 -0.005942276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511077 -0.004804291 0.003486721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002924955 0.004826433 0.001992054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003093288 0.002113030 0.001531619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004274197 -0.000088313 -0.006809558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004487492 0.003619124 -0.006185642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008014900 -0.008185693 -0.003283718</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.154973942</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025634451</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61710860080</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61713430019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025699394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61703289669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101403506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61702907955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003817131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61703337483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004295271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61703351100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61703355358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61703355577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61703355594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61703355597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61703355593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</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">-1066.61703356</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.062438633054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.650897615671e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.451542483941e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-88.173882 -18.832636 -18.789997 -18.742810 -18.726059 -14.040923 -10.058864 -10.015535 -9.973687 -9.934850 -9.930403 -9.912794 -9.911435 -9.898704 -7.770768 -5.791474 -5.789224 -5.783716 -1.040416 -0.961826 -0.955752 -0.870737 -0.860870 -0.742915 -0.720669 -0.691553 -0.668562 -0.626461 -0.583571 -0.562756 -0.545496 -0.536050 -0.481082 -0.453722 -0.441646 -0.428797 -0.426439 -0.425291 -0.411705 -0.406177 -0.403425 -0.372632 -0.371701 -0.367779 -0.357617 -0.351870 -0.342928 -0.338645 -0.329835 -0.320224 -0.318118 -0.303315 -0.296664 -0.293171 -0.258013 -0.232625 -0.214553 -0.201910 -0.182068 -0.072480 -0.037300 -0.028301 -0.018664 -0.012963 0.019941 0.049934 0.078591 0.088908 0.098369 0.101156 0.110964 0.126347 0.129319 0.130612 0.133191 0.140586 0.152672 0.159629 0.164671 0.168585 0.177788 0.185004 0.195108 0.200813 0.217565 0.227936 0.233188 0.242452 0.252973 0.260799 0.267283 0.270352 0.276395 0.281757 0.287254 0.298765 0.313140 0.338734 0.343607 0.355715 0.366292 0.370267 0.378397 0.405861 0.417692 0.435918 0.442197 0.444050 0.461040 0.462789 0.498978 0.509559 0.524729 0.554890 0.557593 0.578073 0.594660 0.613518 0.635543 0.643266 0.668586 0.688416 0.701539 0.719486 0.748401 0.759852 0.777479 0.792838 0.813044 0.827365 0.832710 0.841819 0.860978 0.870924 0.908894 0.924654 0.938563 0.958487 0.986882 1.007551 1.029482 1.044008 1.057880 1.065909 1.084404 1.112657 1.118498 1.150258 1.166623 1.207405 1.236069 1.268894 1.286795 1.305862 1.338318 1.440730 1.497990 1.581680 1.662580 1.693614 5.092552 5.130552 5.183252 7.403775 22.366415 22.398798 22.511897 22.549046 22.596427 22.600518 22.628288 22.659826 31.472001 41.434795 41.445996 41.503890 41.549728 191.641618</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">121.096622 29.115903 29.117147 29.117745 29.121559 22.045368 15.956732 15.958788 15.957864 15.956645 15.956299 15.955156 15.956730 15.957156 18.398637 17.462046 17.466166 17.473805 2.509672 2.738074 2.536690 2.545547 2.144630 1.594351 1.679424 1.505524 1.586140 2.002390 1.855629 1.461668 1.484674 1.872546 1.647093 1.697976 1.241482 1.647957 1.830615 1.123808 1.191513 1.184522 1.371961 1.299876 1.701189 1.480535 1.665218 2.081059 1.829816 1.286740 1.304957 1.557660 1.486740 1.764441 2.246321 1.799533 2.408838 2.021115 2.358368 2.143221 2.259436 2.330684 2.090448 2.259597 2.362208 2.377487 1.585123 1.353588 1.243650 1.146041 1.197301 1.250289 1.433396 1.535238 1.312065 2.224848 1.326689 1.471692 1.200593 1.338559 1.084053 1.312157 1.238692 1.215158 1.431672 1.435775 1.549428 1.371345 1.565393 1.214636 1.589487 1.590146 1.632853 1.863765 1.448335 1.489403 1.562080 1.420714 1.652884 1.702870 1.880099 1.562930 1.966902 2.336753 2.521005 2.088596 1.948201 2.153815 2.456614 2.093313 2.245584 2.955864 3.205196 2.589397 2.186664 2.526295 2.296978 2.380713 2.473183 2.327888 2.283966 2.557285 2.424438 2.393935 2.687930 2.589460 2.609626 2.735824 2.539562 2.665313 2.964686 2.857622 2.956214 2.768137 2.881552 2.727382 2.859152 3.013087 2.956008 3.115114 2.903734 2.752225 2.788061 2.868468 2.902392 2.713844 2.588586 2.687132 2.735369 2.786163 2.917823 2.797248 2.764529 2.850070 2.692887 2.884341 3.254329 3.584563 4.428037 4.882620 5.139450 5.116765 13.866250 13.871181 13.835183 29.721756 57.407040 57.404641 57.408686 57.409538 57.395090 57.386016 57.381857 57.377738 80.074330 105.855740 105.855547 105.842914 105.845584 495.276905</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.062438633054D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4436.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  8 18:35:14 2017</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.848083 -0.711290 -0.393026 -0.212734 -0.235721 -0.379279 -0.427352 -0.112074 -0.689854 -0.597665 0.163489 0.238134 -0.675393 -0.804155 0.255713 0.246400 0.283755 0.280409 0.250156 0.322374 0.241646 0.271621 0.257764 0.225302 0.231763 0.261312 0.253715 0.221041 0.385869</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-14.04092 -10.05886 -10.01553 -9.97369 -9.93485 -9.93040 -9.91279 -9.91143 -9.89870 -7.77077 -5.79147 -5.78922 -5.78372 -1.04042 -0.96183 -0.95575 -0.87074 -0.86087 -0.74291 -0.72067 -0.69155 -0.66856 -0.62646 -0.58357 -0.56276 -0.54550 -0.53605 -0.48108 -0.45372 -0.44165 -0.42880 -0.42644 -0.42529 -0.41170 -0.40618 -0.40342 -0.37263 -0.37170 -0.36778 -0.35762 -0.35187 -0.34293 -0.33865 -0.32984 -0.32022 -0.31812 -0.30331 -0.29666 -0.29317 -0.25801 -0.23263 -0.21455 -0.20191 -0.18207</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.07248 -0.03730 -0.02830 -0.01866 -0.01296 0.01994 0.04993 0.07859 0.08891 0.09837 0.10116 0.11096 0.12635 0.12932 0.13061 0.13319 0.14059 0.15267 0.15963 0.16467 0.16859 0.17779 0.18500 0.19511 0.20081 0.21756 0.22794 0.23319 0.24245 0.25297 0.26080 0.26728 0.27035 0.27640 0.28176 0.28725 0.29877 0.31314 0.33873 0.34361 0.35572 0.36629 0.37027 0.37840 0.40586 0.41769 0.43592 0.44220 0.44405 0.46104 0.46279 0.49898 0.50956 0.52473 0.55489 0.55759 0.57807 0.59466 0.61352 0.63554 0.64327 0.66859 0.68842 0.70154 0.71949 0.74840 0.75985 0.77748 0.79284 0.81304 0.82737 0.83271 0.84182 0.86098 0.87092 0.90889 0.92465 0.93856 0.95849 0.98688 1.00755 1.02948 1.04401 1.05788 1.06591 1.08440 1.11266 1.11850 1.15026 1.16662 1.20741 1.23607 1.26889 1.28680 1.30586 1.33832 1.44073 1.49799 1.58168 1.66258 1.69361 5.09255 5.13055 5.18325 7.40378 22.36642 22.39880 22.51190 22.54905 22.59643 22.60052 22.62829 22.65983 31.47200 41.43479 41.44600 41.50389 41.54973 191.64162</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">0.74118 1.22712 0.98058 1.00457 1.12866 0.79752 1.79981 1.79363 1.79673 0.21066 0.21103 0.20999 0.71598 0.64303 0.68684 0.63398 0.39229 0.39975 1.13286 0.85902 0.97181 1.03397 1.22468 1.11951 0.90820 0.53921 0.48476 0.35961 1.13236 0.85937 0.95496 0.88646 1.19107 1.06148 1.19518 0.42435 0.28127 0.41763 1.13255 0.85915 0.97785 0.85220 1.09763 1.22657 1.04963 0.39097 0.43460 0.21193 1.13251 0.85921 0.97016 0.86805 1.03845 1.30868 1.03201 0.39216 0.45665 0.22556 1.15919 0.83113 0.82666 0.71235 1.16652 0.95011 0.99021 0.49026 0.09546 0.17384 1.17425 0.81423 0.72168 0.63356 0.85049 0.89346 0.93084 0.07813 0.12549 0.17984 1.17431 0.81409 0.73336 0.59916 0.90122 0.80100 0.90893 0.09695 0.00765 0.10495 1.17440 0.81407 0.71950 0.79660 0.76678 0.95159 0.89217 0.13256 0.23062 0.19637 1.17440 0.81413 0.72560 0.74881 0.93169 0.77754 0.90819 0.16148 0.12515 0.20582 1.17468 0.81388 0.81040 0.23904 0.76449 0.79975 0.85728 0.16940 0.12276 0.09406 1.17459 0.81417 0.79578 0.23697 0.72010 0.87562 0.87013 0.16508 0.07443 0.02690 1.17422 0.81441 0.72329 0.68599 0.88552 0.93295 0.89864 0.14635 0.21856 0.17027 1.17419 0.81432 0.72597 0.71489 0.93838 0.89721 0.90335 0.24026 0.18501 0.18141 0.48802 0.20328 0.51049 0.23752 0.50298 0.19929 0.50520 0.17835 0.51131 0.21926 0.48501 0.17950 0.50857 0.24301 0.50955 0.21257 0.50209 0.23201 0.50898 0.26715 0.50709 0.27168 0.50424 0.24426 0.50282 0.23910 0.50971 0.26804 0.47044 0.13932</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.626649 -0.633625 -0.404133 -0.233077 -0.283448 -0.395726 -0.401978 -0.141635 -0.674651 -0.572821 0.154264 0.246212 -0.650177 -0.775004 0.308698 0.251990 0.297727 0.316452 0.269425 0.335485 0.248420 0.277883 0.265900 0.223869 0.221224 0.251505 0.258078 0.222255 0.390237</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.49404719e-01 5.56562059e-01 9.65886210e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8881 1.4146 0.2455</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6883</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.9686 -85.8327 -96.6727</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.3783 -7.4533 -9.7712</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1439 5.9919 -4.8480 -16.3783 -7.4533 -9.7712</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">154.5322 -13.8261 -26.2236 76.2866 17.6061 0.9403 24.2224 -1.6055 -31.2301 1.9374</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2679.4487 -1411.6548 -617.1245 -14.3312 105.6016 35.0620 21.2215 144.1497 -19.4603 -649.1462 -590.4332 -386.9250 -0.0850 -14.1667 59.6723</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1066.6170336</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.971E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.003E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.8504728,4.4548495,-3.6043767,-12.1768469,-5.541359,-7.2646444</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H15N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3494047 0.5565621 0.0965886</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.94751188"
                        y3="-0.55027749"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000064319 0.000100941 -0.000034031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007965 -0.000022024 -0.000023127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016850 0.000032668 -0.000033368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004530 0.000001690 -0.000038494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011661 -0.000009870 -0.000017876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000022782 -0.000068492 0.000004573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000055109 -0.000020755 0.000050320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009645 0.000065962 -0.000054518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000088851 -0.000010316 -0.000002960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000026795 -0.000117359 0.000060788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008049 -0.000038003 0.000075501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019883 0.000016664 0.000006004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032704 0.000023367 -0.000025100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004373 -0.000001588 -0.000004696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002225 0.000008219 -0.000003812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008424 0.000011050 0.000001796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006838 -0.000002083 0.000005691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005601 -0.000004221 0.000004992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002599 0.000007749 0.000004314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003093 0.000023085 0.000018188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001709 0.000000139 -0.000004583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007222 0.000017162 -0.000005593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006448 -0.000007924 0.000008735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007765 -0.000002037 0.000004832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003970 -0.000009901 0.000002607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001513 0.000001163 -0.000005346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001997 0.000003520 -0.000002587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003378 -0.000001762 0.000003560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002107 0.000002956 0.000004191</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-2.82097082"
                        y3="-1.42647634"
                        z3="-0.49691699"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.37486636"
                        y3="-2.71714647"
                        z3="0.11900162"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.14534254"
                        y3="-1.42583763"
                        z3="-1.79856766"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.04775583"
                        y3="1.92897044"
                        z3="1.43303333"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.8334162"
                        y3="0.55244599"
                        z3="-0.42931468"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2274592"
                        y3="-1.44293489"
                        z3="0.74120312"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.07350261"
                        y3="-0.69381062"
                        z3="0.31064992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09212685"
                        y3="-0.6408524"
                        z3="1.70894855"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8569716"
                        y3="1.29123328"
                        z3="0.30271111"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.91103257"
                        y3="-1.60845816"
                        z3="-0.58296077"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.92105815"
                        y3="1.79775363"
                        z3="0.1739849"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.97702975"
                        y3="1.50765931"
                        z3="-0.7139346"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.85626512"
                        y3="2.99297677"
                        z3="-0.76943617"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.84825574"
                        y3="-1.67607698"
                        z3="-0.16280661"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.06462963"
                        y3="-2.40869408"
                        z3="1.18827523"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.65666952"
                        y3="-0.43856896"
                        z3="1.2156767"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.77737343"
                        y3="0.40502471"
                        z3="1.85068647"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.25243071"
                        y3="-1.12656328"
                        z3="2.68327961"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.81445484"
                        y3="0.47294043"
                        z3="-1.4507863"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.93411489"
                        y3="1.92134334"
                        z3="1.20557485"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.85405995"
                        y3="1.37764346"
                        z3="-0.14581805"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.91571252"
                        y3="0.73865633"
                        z3="-1.50493186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.97669918"
                        y3="1.45127743"
                        z3="-0.24765897"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.87487996"
                        y3="2.50219187"
                        z3="-1.1864077"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.11356211"
                        y3="3.715673"
                        z3="-0.39188189"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.83591279"
                        y3="3.50299315"
                        z3="-0.76758896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.60192228"
                        y3="2.7202531"
                        z3="-1.80781051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.88840596"
                        y3="-3.31283893"
                        z3="-0.49142982"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.15489999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7,9,11H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,7,9,12,8,11,6,5,3,4,2,1/CRV:6.3,8.3,10.1,12.1,13.1,14.3/rA:29S3O1OO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:s1;;;;;;s6s7;s1s7;s1;s3s4s8;s5s6;s10;s12;s7;s7;s8;s9;s9;s6;s10;s10;s13;s13;s13;s14;s14;s14;s3;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000168479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H15NO4S)]</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="-2.94751"
                        y3="-0.55028"
                        z3="0.93463"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.82097"
                        y3="-1.42648"
                        z3="-0.49692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.37487"
                        y3="-2.71715"
                        z3="0.1190"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.14534"
                        y3="-1.42584"
                        z3="-1.79857"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.04776"
                        y3="1.92897"
                        z3="1.43303"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.83342"
                        y3="0.55245"
                        z3="-0.42932"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.22746"
                        y3="-1.44294"
                        z3="0.7412"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0735"
                        y3="-0.69381"
                        z3="0.31065"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09213"
                        y3="-0.64085"
                        z3="1.70895"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.85697"
                        y3="1.29123"
                        z3="0.30271"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.91103"
                        y3="-1.60846"
                        z3="-0.58296"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.92106"
                        y3="1.79775"
                        z3="0.17399"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.97703"
                        y3="1.50766"
                        z3="-0.71394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.85627"
                        y3="2.99298"
                        z3="-0.76944"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.84826"
                        y3="-1.67608"
                        z3="-0.16281"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.06463"
                        y3="-2.40869"
                        z3="1.18827"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.65667"
                        y3="-0.43857"
                        z3="1.21568"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.77737"
                        y3="0.40503"
                        z3="1.85069"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.25243"
                        y3="-1.12656"
                        z3="2.68328"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.81446"
                        y3="0.47294"
                        z3="-1.45079"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.93412"
                        y3="1.92134"
                        z3="1.20558"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.85406"
                        y3="1.37764"
                        z3="-0.14582"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.91571"
                        y3="0.73866"
                        z3="-1.50493"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.9767"
                        y3="1.45128"
                        z3="-0.24766"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.87488"
                        y3="2.50219"
                        z3="-1.18641"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.11356"
                        y3="3.71567"
                        z3="-0.39188"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.83591"
                        y3="3.50299"
                        z3="-0.76759"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.60192"
                        y3="2.72025"
                        z3="-1.80781"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.88841"
                        y3="-3.31284"
                        z3="-0.49143"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 15 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.15489999999988</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/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7,9,11H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,7,9,12,8,11,6,5,3,4,2,1/CRV:6.3,8.3,10.1,12.1,13.1,14.3/rA:29S3O1OO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:s1;;;;;;s6s7;s1s7;s1;s3s4s8;s5s6;s10;s12;s7;s7;s8;s9;s9;s6;s10;s10;s13;s13;s13;s14;s14;s14;s3;/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-24439.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=000168479-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">000168479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000274 0.000064 0.089777 0.028463</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.398626e-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">1070.2994463249</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-2.947512"
                                 y3="-0.550277"
                                 z3="0.934626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.820971"
                                 y3="-1.426476"
                                 z3="-0.496917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.374866"
                                 y3="-2.717146"
                                 z3="0.119002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.145343"
                                 y3="-1.425838"
                                 z3="-1.798568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.047756"
                                 y3="1.92897"
                                 z3="1.433033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.833416"
                                 y3="0.552446"
                                 z3="-0.429315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.227459"
                                 y3="-1.442935"
                                 z3="0.741203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.073503"
                                 y3="-0.693811"
                                 z3="0.31065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.092127"
                                 y3="-0.640852"
                                 z3="1.708949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.856972"
                                 y3="1.291233"
                                 z3="0.302711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.911033"
                                 y3="-1.608458"
                                 z3="-0.582961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.921058"
                                 y3="1.797754"
                                 z3="0.173985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.97703"
                                 y3="1.507659"
                                 z3="-0.713935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.856265"
                                 y3="2.992977"
                                 z3="-0.769436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.848256"
                                 y3="-1.676077"
                                 z3="-0.162807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.06463"
                                 y3="-2.408694"
                                 z3="1.188275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.65667"
                                 y3="-0.438569"
                                 z3="1.215677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.777373"
                                 y3="0.405025"
                                 z3="1.850686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.252431"
                                 y3="-1.126563"
                                 z3="2.68328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.814455"
                                 y3="0.47294"
                                 z3="-1.450786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.934115"
                                 y3="1.921343"
                                 z3="1.205575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.85406"
                                 y3="1.377643"
                                 z3="-0.145818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.915713"
                                 y3="0.738656"
                                 z3="-1.504932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.976699"
                                 y3="1.451277"
                                 z3="-0.247659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.87488"
                                 y3="2.502192"
                                 z3="-1.186408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.113562"
                                 y3="3.715673"
                                 z3="-0.391882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.835913"
                                 y3="3.502993"
                                 z3="-0.767589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.601922"
                                 y3="2.720253"
                                 z3="-1.807811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.888406"
                                 y3="-3.312839"
                                 z3="-0.49143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.15489999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7,9,11H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,7,9,12,8,11,6,5,3,4,2,1/CRV:6.3,8.3,10.1,12.1,13.1,14.3/rA:29S3O1OO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:s1;;;;;;s6s7;s1s7;s1;s3s4s8;s5s6;s10;s12;s7;s7;s8;s9;s9;s6;s10;s10;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.683167 0.000000 5.804160 5.389054 0.000000 5.845864 5.134060 2.323194 0.000000 4.728344 5.472730 5.007424 4.785674 0.000000 4.167943 4.156350 3.656084 2.740367 2.325747 0.000000 2.869310 2.873937 2.963586 3.475762 3.670769 2.545017 0.000000 4.071672 4.044242 2.413329 2.476591 2.852961 1.469131 1.561751 0.000000 2.012519 2.910662 4.342691 4.837364 3.355475 3.115100 1.525621 2.578371 0.000000 1.949019 2.833133 6.593404 6.068031 4.114758 3.834140 3.818676 4.403305 2.970713 0.000000 5.198873 4.736284 1.391791 1.251380 4.162076 2.419581 2.520705 1.528586 3.899754 5.650353 0.000000 4.588862 4.984832 4.743512 3.972579 1.272192 1.386522 3.484665 2.499963 3.515086 3.814006 3.627023 0.000000 2.830682 3.161126 7.673939 6.874975 5.480461 4.912620 4.988258 5.603939 4.336950 1.528051 6.663079 4.986364 0.000000 5.470575 5.755684 5.975029 4.716647 2.453497 2.464223 4.809761 3.847880 4.810752 4.222980 4.724459 1.524073 5.056678 0.000000 2.622720 2.016317 3.398787 3.420522 4.374692 2.804525 1.121150 2.209562 2.152820 3.613388 2.791913 3.912979 4.497682 5.007340 0.000000 3.548387 3.483004 2.564308 3.770491 4.454410 3.460633 1.103576 2.174597 2.175880 4.796816 2.680832 4.410948 5.940643 5.799773 1.787599 0.000000 4.614104 4.894712 2.628767 3.209233 2.454233 2.089463 2.187194 1.106484 2.800022 4.919216 2.160657 2.574371 6.264965 4.044358 3.115493 2.533127 0.000000 2.541903 3.611361 4.762698 5.021094 2.414112 2.795493 2.224481 2.646676 1.101371 2.739767 4.147804 2.763275 4.246279 4.028810 2.896578 3.010776 2.653197 0.000000 2.502638 3.558640 4.718343 5.632175 4.023712 4.105859 2.218631 3.350614 1.100424 3.753318 4.572533 4.424053 5.089561 5.773946 2.926693 2.369293 3.330175 1.806836 0.000000 4.570510 4.211172 3.882752 2.344690 3.238960 1.024736 3.092083 2.128631 3.854804 4.150148 2.507553 2.099137 4.957007 2.610857 3.006954 3.978781 2.941122 3.665821 4.890903 0.000000 2.486463 3.757549 7.133127 6.784496 3.988370 4.329092 4.342810 4.868359 3.195489 1.103700 6.255703 3.992720 2.223359 4.406365 4.377751 5.267067 5.161840 2.714208 3.781720 4.817250 0.000000 2.465740 2.986850 5.892473 5.156192 3.349219 2.825570 3.374655 3.615233 2.845176 1.102033 4.825331 2.824898 2.201514 3.216219 3.215142 4.449441 4.180612 2.468050 3.825807 3.105222 1.813392 0.000000 2.924073 2.627233 7.358744 6.442644 5.889356 4.872972 4.838148 5.499143 4.494965 2.166529 6.349011 5.228270 1.104899 5.328667 4.128138 5.744763 6.311816 4.606589 5.302191 4.737935 3.115948 2.550668 0.000000 3.085712 3.604269 8.459060 7.836236 6.272717 5.882035 5.648858 6.443451 4.826512 2.195851 7.544220 5.922953 1.104505 6.055787 5.179921 6.509707 7.050848 4.809577 5.394982 5.995175 2.550490 3.125167 1.792834 0.000000 3.830974 4.125597 8.246509 7.214378 5.605569 5.151966 5.708186 6.078002 5.099562 2.172564 7.123088 5.034672 1.105785 4.774774 5.259862 6.728719 6.709406 4.818361 5.917735 5.116407 2.635148 2.535972 1.792536 1.788764 0.000000 5.415545 5.921504 6.837811 5.704563 2.719438 3.244318 5.292581 4.567120 4.984625 3.896722 5.622614 2.156541 4.659612 1.102925 5.481655 6.325121 4.714144 4.096739 5.896593 3.482506 3.880699 3.065692 5.131917 5.573064 4.243993 0.000000 6.496744 6.786715 6.306080 5.045001 2.818063 3.134511 5.567420 4.399663 5.646070 5.297225 5.115336 2.152060 6.146100 1.104459 5.864579 6.473862 4.416037 4.825146 6.548218 3.269764 5.398904 4.303442 6.423896 7.133831 5.812931 1.775636 0.000000 5.551199 5.534438 6.035002 4.424060 3.365704 2.579385 4.951513 4.045504 5.151158 4.296551 4.685271 2.209155 4.861456 1.103309 4.912919 5.964169 4.498014 4.543934 6.197299 2.285400 4.714055 3.255253 4.942417 5.930041 4.524980 1.798391 1.793733 0.000000 6.612361 6.012934 0.995591 2.412784 5.879465 4.378044 3.837257 3.285805 5.275019 7.405235 1.966863 5.516466 8.391717 6.631003 4.092631 3.407726 3.562698 5.722408 5.657307 4.421963 8.011132 6.679151 7.983598 9.198701 8.946486 7.557093 6.902143 6.584760 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H15NO4S</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="-2.323604"
                                 y3="-1.268148"
                                 z3="0.455718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.796582"
                                 y3="-1.927505"
                                 z3="-1.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.453651"
                                 y3="-1.76642"
                                 z3="0.204089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.065474"
                                 y3="-0.407566"
                                 z3="-1.639839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.704377"
                                 y3="2.168322"
                                 z3="1.630131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.098176"
                                 y3="0.978481"
                                 z3="-0.329028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.542839"
                                 y3="-1.339884"
                                 z3="0.561982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.608914"
                                 y3="-0.217679"
                                 z3="0.354122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.615268"
                                 y3="-0.911968"
                                 z3="1.458193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.703975"
                                 y3="0.57826"
                                 z3="-0.039024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.765939"
                                 y3="-0.768026"
                                 z3="-0.479538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.756175"
                                 y3="2.132346"
                                 z3="0.359503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.72359"
                                 y3="0.572126"
                                 z3="-1.177131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.448649"
                                 y3="3.349014"
                                 z3="-0.505336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.116392"
                                 y3="-1.6467"
                                 z3="-0.428465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.052951"
                                 y3="-2.224613"
                                 z3="0.980217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.993057"
                                 y3="0.099604"
                                 z3="1.342086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.634229"
                                 y3="0.160791"
                                 z3="1.706884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.73082"
                                 y3="-1.517213"
                                 z3="2.369928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.212117"
                                 y3="0.998496"
                                 z3="-1.347212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.056296"
                                 y3="1.06886"
                                 z3="0.884737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.727331"
                                 y3="0.985992"
                                 z3="-0.34627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.357983"
                                 y3="-0.066618"
                                 z3="-2.00123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.707746"
                                 y3="0.192216"
                                 z3="-0.84997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.864375"
                                 y3="1.597216"
                                 z3="-1.567171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.507508"
                                 y3="3.793765"
                                 z3="-0.182219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.232334"
                                 y3="4.110089"
                                 z3="-0.342755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.396537"
                                 y3="3.120308"
                                 z3="-1.583423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.179866"
                                 y3="-2.13097"
                                 z3="-0.371164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.15489999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7,9,11H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,7,9,12,8,11,6,5,3,4,2,1/CRV:6.3,8.3,10.1,12.1,13.1,14.3/rA:29S3O1OO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:s1;;;;;;s6s7;s1s7;s1;s3s4s8;s5s6;s10;s12;s7;s7;s8;s9;s9;s6;s10;s10;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6842645 0.4004759 0.3114061</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 34791 LenC2= 6457 LenP2D= 20929.</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= 178 RedAO= T EigKep= 3.19D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 173 173 173 173 174 MxSgAt= 29 MxSgA2= 29.</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">-1066.03515444625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1065.10929796987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.925856476380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1065.88288743589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.773589466020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1064.68117108172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.201716354170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.60696525071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.925794168992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61177427118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004809020472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61438625403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002611982847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61504403274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000657778709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61603011977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000986087028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61690842009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000878300324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61694035319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031933096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61696198747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021634282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61705334915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091361677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61705228304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001066111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61705356456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001281519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61705361930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61705365607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61705365684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61705365712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61705365710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.61705365711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1066.61705366</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.062438533800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.650897599340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.451542565559e+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=129890018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116092 IEndB=      116092 NGot=   939524096 MDV=   812501659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501659 LenY=   812469534</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=  15931 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523624 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=129782520.</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= 15931 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.80D-15 1.11D-09 XBig12= 2.14D+02 5.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.80D-15 1.11D-09 XBig12= 1.46D+02 3.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.80D-15 1.11D-09 XBig12= 2.22D-01 8.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.80D-15 1.11D-09 XBig12= 1.30D-04 9.39D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.80D-15 1.11D-09 XBig12= 7.52D-09 8.79D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.80D-15 1.11D-09 XBig12= 4.81D-13 5.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 406 with 90 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 127.51 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">134.576 -15.508 131.137 3.622 -2.121 116.814</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">196.918 -26.192 234.758 4.286 22.360 274.477</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">PT1478.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  8 18:41:34 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-88.17388 -18.83263 -18.78999 -18.74281 -18.72606 -14.04093 -10.05886 -10.01554 -9.97369 -9.93485 -9.93040 -9.91280 -9.91143 -9.89870 -7.77077 -5.79147 -5.78922 -5.78371 -1.04041 -0.96182 -0.95575 -0.87074 -0.86087 -0.74291 -0.72067 -0.69155 -0.66856 -0.62646 -0.58357 -0.56275 -0.54550 -0.53605 -0.48108 -0.45372 -0.44165 -0.42880 -0.42644 -0.42529 -0.41170 -0.40618 -0.40342 -0.37263 -0.37170 -0.36778 -0.35762 -0.35187 -0.34293 -0.33864 -0.32983 -0.32022 -0.31812 -0.30331 -0.29666 -0.29317 -0.25801 -0.23263 -0.21455 -0.20191 -0.18207</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.07248 -0.03731 -0.02830 -0.01866 -0.01296 0.01995 0.04993 0.07859 0.08890 0.09836 0.10115 0.11096 0.12634 0.12931 0.13061 0.13319 0.14058 0.15267 0.15963 0.16466 0.16859 0.17779 0.18501 0.19511 0.20082 0.21758 0.22793 0.23319 0.24247 0.25298 0.26081 0.26728 0.27035 0.27640 0.28176 0.28725 0.29875 0.31314 0.33873 0.34361 0.35572 0.36629 0.37029 0.37840 0.40585 0.41769 0.43590 0.44220 0.44406 0.46101 0.46278 0.49897 0.50954 0.52470 0.55490 0.55758 0.57807 0.59466 0.61351 0.63553 0.64326 0.66858 0.68841 0.70153 0.71946 0.74840 0.75985 0.77748 0.79286 0.81305 0.82737 0.83272 0.84182 0.86098 0.87093 0.90890 0.92465 0.93855 0.95848 0.98688 1.00755 1.02947 1.04401 1.05787 1.06591 1.08441 1.11265 1.11849 1.15025 1.16663 1.20740 1.23607 1.26890 1.28680 1.30587 1.33830 1.44073 1.49799 1.58170 1.66258 1.69361 5.09253 5.13054 5.18325 7.40376 22.36642 22.39880 22.51190 22.54905 22.59643 22.60051 22.62829 22.65983 31.47200 41.43480 41.44600 41.50389 41.54973 191.64162</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.626735 -0.633622 -0.404143 -0.233104 -0.283446 -0.395739 -0.401977 -0.141729 -0.674749 -0.572857 0.154378 0.246170 -0.650179 -0.775036 0.308700 0.251980 0.297725 0.316474 0.269451 0.335511 0.248416 0.277911 0.265902 0.223865 0.221222 0.251529 0.258105 0.222278 0.390229</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.626735 -0.633622 -0.013914 -0.233104 -0.283446 -0.060228 0.158703 0.155996 -0.088824 -0.046530 0.154378 0.246170 0.060810 -0.043124</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.60686346e-01 6.19690291e-01 1.77099077e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.34575571e+02 -1.55079536e+01 1.31137201e+02 3.62243794e+00 -2.12103054e+00 1.16814235e+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">-8.7900 -3.7929 0.0006 0.0025 0.0026 9.3895 24.4323 42.2591 47.4543</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">24.2135 42.1804 47.4417 65.3147 69.3017 80.3340 88.5897 100.5578 131.5715 156.5151 184.8560 217.9599 254.9596 265.2786 274.2387 298.2018 343.9843 352.3981 406.0851 442.7820 477.5183 515.1449 521.4944 569.1578 590.1263 600.8820 611.1483 627.4713 695.9612 772.1800 785.3846 799.0253 871.3856 918.5378 966.0147 980.0929 989.8441 1016.0777 1032.9340 1040.5392 1058.8130 1063.3527 1076.1158 1116.2060 1157.9154 1184.2083 1233.4262 1237.2435 1252.2371 1263.0359 1281.3324 1322.7072 1344.4414 1365.5906 1389.5187 1391.4565 1424.8852 1449.9909 1450.9989 1465.6921 1467.3654 1477.6008 1485.6223 1492.4585 1605.2333 1653.9086 2829.7620 2983.5870 2998.3903 3023.1318 3026.8731 3045.0272 3062.1915 3078.3745 3086.1361 3095.1025 3106.9249 3120.3583 3131.4069 3514.0751 3516.2187</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">4.7566 4.1470 6.4946 6.7818 4.5270 2.4759 1.5015 2.0648 4.6064 5.2010 3.1432 1.2603 3.5342 3.1783 3.5358 5.4921 4.0880 3.6560 3.0705 4.8786 4.0338 4.0792 4.0876 2.4562 2.6433 1.8298 2.6929 1.5129 3.7698 2.2156 1.7731 1.7966 4.3008 1.7935 3.5932 1.4783 1.6134 3.5760 1.3389 1.6490 2.6225 2.5026 2.2539 1.8700 1.5690 1.3112 1.3180 1.2600 1.2975 1.6786 1.3031 1.4033 1.9077 1.2720 1.2279 1.1937 1.1030 1.0588 1.1090 1.0502 1.0961 1.1317 1.0502 1.7416 6.0334 8.5009 1.0739 1.0353 1.0361 1.0831 1.0571 1.0585 1.0866 1.0988 1.1007 1.0983 1.1006 1.1080 1.1094 1.0759 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0016 0.0043 0.0086 0.0170 0.0128 0.0094 0.0069 0.0123 0.0470 0.0751 0.0633 0.0353 0.1354 0.1318 0.1567 0.2877 0.2850 0.2675 0.2983 0.5635 0.5419 0.6378 0.6550 0.4688 0.5424 0.3893 0.5926 0.3510 1.0758 0.7783 0.6444 0.6758 1.9241 0.8916 1.9756 0.8366 0.9314 2.1752 0.8417 1.0519 1.7322 1.6673 1.5378 1.3727 1.2394 1.0834 1.1814 1.1364 1.1988 1.5777 1.2605 1.4465 2.0316 1.3976 1.3968 1.3617 1.3194 1.3116 1.3757 1.3293 1.3905 1.4558 1.3657 2.2856 9.1598 13.7006 5.0665 5.4299 5.4882 5.8322 5.7063 5.7827 6.0030 6.1350 6.1766 6.1989 6.2594 6.3562 6.4093 7.8279 7.7646</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">2.0437 0.3453 13.5091 7.6021 0.9104 3.0602 2.0704 0.6648 0.8234 10.5668 6.1856 1.8467 11.9274 2.0822 10.6766 5.5545 3.3900 0.2797 15.5706 5.1272 16.7605 29.0442 2.4499 11.3990 10.0260 142.4034 27.4161 92.9583 43.9814 15.4892 18.9096 17.5563 2.5692 4.0213 14.0250 16.2616 17.0262 6.5963 0.4219 19.9883 113.6175 96.1726 34.6541 7.3656 5.8648 3.0774 10.1565 1.4207 21.1764 11.8088 19.1528 35.7601 110.0647 9.7562 64.4439 32.0636 2.5263 27.5673 17.0008 3.7168 64.0942 75.5648 10.7395 113.1770 180.3678 172.2741 45.1466 28.2529 6.6152 10.2870 8.0200 13.4248 14.3235 15.2961 5.8818 10.3372 13.9026 15.3669 5.4003 65.5157 19.5497</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">-0.01 0.02 0.05 -0.01 -0.15 0.13 -0.06 -0.03 -0.13 -0.13 0.02 -0.08 0.11 0.02 0.09 -0.02 0.04 0.05 -0.02 0.04 0.06 -0.01 0.02 0.01 -0.02 0.08 0.03 0.04 -0.03 -0.16 -0.07 0.01 -0.07 0.05 0.04 0.09 0.14 -0.13 -0.25 0.03 0.06 0.13 -0.02 -0.02 0.07 -0.02 0.06 0.10 0.05 0.00 -0.01 -0.03 0.09 -0.02 -0.02 0.12 0.06 -0.05 0.06 0.05 -0.05 0.06 -0.23 0.06 -0.05 -0.10 0.21 -0.23 -0.14 0.11 -0.08 -0.31 0.20 -0.17 -0.38 0.04 0.06 0.16 0.04 0.06 0.13 0.01 0.09 0.12 -0.11 -0.04 -0.18 0.03 0.05 0.00 0.05 0.04 0.01 0.06 0.06 0.00 -0.11 -0.04 -0.05 -0.09 -0.04 -0.01 -0.08 -0.06 0.00 0.03 -0.06 0.06 -0.02 -0.03 0.01 0.03 -0.09 0.07 0.16 0.08 0.02 -0.03 0.00 -0.02 -0.12 -0.06 -0.01 0.24 0.16 -0.06 -0.20 -0.09 -0.03 0.02 -0.10 0.08 0.07 -0.03 0.08 0.00 0.01 -0.01 0.06 -0.11 0.16 -0.02 -0.17 0.01 -0.12 -0.08 0.00 0.12 0.07 0.01 0.20 0.04 0.10 0.27 0.15 -0.04 0.20 0.22 -0.14 0.34 0.18 -0.05 -0.20 -0.12 0.01 -0.22 -0.07 -0.09 -0.25 -0.13 -0.02 0.04 0.07 -0.02 0.02 -0.04 -0.11 0.17 0.13 -0.13 0.08 0.11 0.08 -0.21 -0.16 -0.07 0.33 0.11 0.04 -0.09 -0.04 0.05 0.01 -0.01 0.12 -0.01 0.00 0.05 -0.04 0.04 0.01 -0.13 -0.03 0.03 -0.06 -0.02 0.01 0.07 0.02 0.04 -0.10 -0.03 0.01 -0.07 -0.04 0.01 0.06 -0.09 0.12 0.01 0.03 0.22 0.02 0.04 0.02 -0.07 0.06 -0.07 -0.11 0.11 0.05 -0.29 -0.13 0.03 -0.20 -0.14 0.06 -0.16 0.08 0.10 -0.01 0.10 -0.05 -0.07 -0.16 -0.06 -0.20 0.00 0.11 0.02 0.02 0.18 -0.01 -0.05 -0.23 -0.31 -0.12 0.04 0.03 0.07 0.05 -0.04 0.00 0.02 -0.15 -0.08 0.02 0.25 0.28 0.17 -0.18 -0.23 -0.13 -0.11 -0.07 0.03 0.07 0.04 0.00 -0.03 0.01 -0.14 0.00 0.00 -0.03 0.00 -0.04 -0.07 0.03 0.00 -0.03 0.01 0.00 -0.01 0.03 0.01 0.03 -0.01 0.01 0.00 0.17 0.08 0.08 -0.05 0.10 -0.16 -0.05 -0.05 -0.23 -0.04 -0.07 0.01 0.01 -0.06 -0.02 0.06 -0.08 -0.09 0.13 0.08 0.00 0.09 0.05 -0.04 0.04 -0.06 -0.08 -0.08 -0.06 0.02 -0.02 0.08 0.06 0.04 0.00 -0.04 0.13 0.07 -0.03 0.16 0.06 0.26 0.33 0.17 0.05 0.23 0.24 0.17 -0.07 -0.05 0.04 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