<?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-KIMIK2102</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160445</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.5939"
                        y3="-1.8902"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.1069"
                        y3="-0.1135"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3346"
                        y3="1.2293"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.5219"
                        y3="-0.3864"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.4383"
                        y3="0.6974"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6918"
                        y3="0.5282"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8886"
                        y3="-1.1230"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2614"
                        y3="-0.7951"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7071"
                        y3="1.5403"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5973"
                        y3="2.2707"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9629"
                        y3="2.0097"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0827"
                        y3="-1.6891"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.8246"
                        y3="0.4652"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.1241"
                        y3="0.6128"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4634"
                        y3="-1.9068"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.3347"
                        y3="-0.8290"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.7312"
                        y3="-0.6204"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.6168"
                        y3="-2.1750"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.0310"
                        y3="2.5802"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2698"
                        y3="3.3089"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6524"
                        y3="2.8519"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.4506"
                        y3="-2.5733"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.5251"
                        y3="1.2985"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.6800"
                        y3="1.5424"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.8516"
                        y3="-2.9212"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.4079"
                        y3="-0.9928"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.7911"
                        y3="-0.8327"
                        z3="0.0005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C 16 H 10 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.23619999999988</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/C16H10S/c1-2-4-14-11(3-1)5-6-12-9-13-7-8-17-16(13)10-15(12)14/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,11,10,14,17,9,7,5,3,6,4,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;;s2;s1s6s7;s3s6;s3;s5s10;s4;s5;s6;s12;s13s15;s1s14;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/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-1172.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=000160445.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000160445</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 9 10 10 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 17 3 4 7 9 10 5 12 11 13 8 9 14 8 18 19 11 20 21 15 22 16 23 17 24 16 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7248 1.7047 1.4135 1.4411 1.4178 1.4073 1.3975 1.4193 1.4183 1.3958 1.4056 1.3915 1.4121 1.4348 1.4114 1.0865 1.0892 1.3903 1.0886 1.0884 1.3978 1.0869 1.3911 1.0886 1.3745 1.0831 1.3859 1.0861 1.0856 1.081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">8 3 3 4 2 2 9 2 2 5 4 4 11 8 8 9 2 2 8 1 1 6 3 3 6 3 3 11 5 5 10 4 4 15 5 5 16 6 6 17 12 12 16 13 13 15 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">17 4 7 7 9 10 10 5 12 12 11 13 13 9 14 14 8 18 18 6 7 7 6 19 19 11 20 20 10 21 21 15 22 22 16 23 23 17 24 24 16 25 25 15 26 26 14 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">92.4346 119.1165 117.1997 123.6838 120.9677 119.9758 119.0566 119.2998 124.2076 116.4926 119.8704 120.7074 119.4222 117.7692 111.3973 130.8335 121.1663 120.9136 117.9201 111.3977 127.1516 121.4507 121.4466 120.0676 118.4858 121.0037 120.6683 118.328 120.7338 120.7795 118.4867 122.2517 121.1482 116.6001 121.0201 120.543 118.4369 112.8306 124.2597 122.9098 119.992 119.9016 120.1064 119.5362 120.1895 120.2743 111.9398 120.5227 127.5374</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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">17 17 8 8 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 9 9 2 2 12 12 2 2 5 5 4 4 13 13 4 4 11 11 9 9 14 14 8 8 14 14 8 8 9 9 2 2 18 18 3 3 20 20 4 4 22 22 5 5 23 23 6 6 24 24 12 12 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">8 8 17 17 3 3 3 3 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 5 12 12 12 12 11 11 11 11 13 13 13 13 8 8 8 8 9 9 9 9 14 14 14 14 8 8 8 8 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">6 7 14 27 9 10 9 10 5 12 5 12 8 18 8 18 6 19 6 19 11 20 11 20 11 13 11 13 15 22 15 22 10 21 10 21 16 23 16 23 1 7 1 7 3 19 3 19 17 24 17 24 1 6 1 6 5 21 5 21 16 25 16 25 15 26 15 26 1 27 1 27 13 26 13 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-0.0046 179.9967 0.006 -179.995 -179.9956 0.0092 -0.0043 -179.9995 0.0 179.9858 -179.9907 -0.0049 -0.0004 -179.997 179.9905 -0.0061 0.0093 -179.9967 -179.9955 -0.0015 -0.0142 179.9968 179.9905 0.0015 -0.0044 179.9908 -179.9914 0.0039 -179.9756 0.0052 0.0107 179.9914 -0.0003 -179.9967 -179.9956 0.008 -0.0093 179.9968 179.986 -0.008 -179.9943 0.0044 0.0021 -179.9991 -0.0092 179.9967 179.9952 0.0011 0.0024 179.9984 179.9982 -0.0058 179.9988 0.0002 -0.0045 179.997 0.0097 -179.9938 179.999 -0.0044 -0.02 179.9975 179.9984 0.016 0.0001 -179.991 179.9942 0.0031 -0.0058 179.9953 179.9981 -0.0008 0.0142 -179.9947 179.9966 -0.0122</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8001 NPrTT= 40856 LenC2= 7221 LenP2D= 24296.</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= 198 RedAO= T EigKep= 2.38D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 4 out of a maximum of 162</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="75">0.01735 0.01782 0.01782 0.01813 0.01831 0.01895 0.01916 0.01937 0.01943 0.01960 0.01987 0.01991 0.02002 0.02015 0.02052 0.02061 0.02108 0.02150 0.02162 0.02186 0.02189 0.02203 0.02227 0.02243 0.12097 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16048 0.16366 0.21437 0.22005 0.22406 0.22753 0.23412 0.23665 0.24169 0.24581 0.24801 0.24999 0.25055 0.26567 0.32983 0.34912 0.34973 0.34978 0.35000 0.35187 0.35269 0.35280 0.35337 0.35629 0.35947 0.37677 0.38187 0.39659 0.40094 0.40243 0.40652 0.42778 0.43237 0.43441 0.44350 0.44525 0.44990 0.45458 0.45746 0.46683 0.47035 0.47470 0.49793</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.95614083D-06.</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">0.00152653 0.00000149 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000098 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="155">3.43801 3.42044 2.74526 2.77629 2.69360 2.68601 2.73865 2.72727 2.69939 2.73749 2.69927 2.72425 2.65904 2.74698 2.63962 2.06622 2.07237 2.60501 2.07251 2.07218 2.65043 2.06844 2.64640 2.07274 2.59982 2.06536 2.69074 2.07042 2.07000 2.05826 1.56192 2.07913 2.07051 2.13355 2.10035 2.08426 2.09858 2.08064 2.14404 2.05850 2.09094 2.08961 2.10263 2.06203 1.96212 2.25904 2.08972 2.10219 2.09128 1.93863 2.20879 2.13576 2.10800 2.07993 2.09526 2.11708 2.06156 2.10454 2.11432 2.06328 2.10558 2.11993 2.09579 2.06746 2.11316 2.06969 2.10034 1.98241 2.15402 2.14675 2.10030 2.09057 2.09232 2.08487 2.10194 2.09638 1.97970 2.06514 2.23834 -0.00002 3.14158 0.00003 -3.14159 3.14158 0.00000 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14159 0.00000 3.14158 -0.00001 -0.00001 3.14158 0.00001 3.14159 3.14159 -0.00001 0.00000 -3.14158 -3.14158 0.00002 -3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14158 -3.14159 0.00001 0.00002 -3.14159 -3.14157 0.00001 3.14159 0.00000 0.00000 -3.14158 -0.00001 3.14159 3.14159 0.00001 0.00001 3.14158 -3.14158 -0.00001 -0.00001 -3.14159 3.14158 -0.00001 -0.00003 3.14159 3.14157 0.00001 0.00000 3.14159 -3.14157 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">0.00006 0.00047 -0.00074 -0.00020 0.00033 0.00016 -0.00051 -0.00028 0.00023 -0.00050 -0.00001 -0.00107 0.00020 0.00007 0.00025 -0.00017 -0.00008 0.00033 -0.00012 -0.00011 -0.00002 -0.00014 -0.00010 -0.00010 -0.00022 -0.00006 -0.00031 -0.00009 -0.00007 -0.00005 0.00011 0.00002 -0.00025 0.00023 0.00016 0.00020 -0.00036 -0.00005 0.00027 -0.00022 0.00009 0.00017 -0.00026 -0.00016 0.00031 -0.00015 0.00000 0.00006 -0.00006 -0.00010 -0.00012 0.00021 0.00004 0.00008 -0.00013 -0.00013 0.00019 -0.00006 -0.00012 0.00018 -0.00006 0.00005 0.00010 -0.00016 -0.00005 0.00018 -0.00013 0.00013 -0.00017 0.00003 0.00002 0.00005 -0.00007 0.00002 0.00004 -0.00006 -0.00045 -0.00022 0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="155">0.00187 0.00205 -0.00050 -0.00023 0.00021 -0.00005 0.00014 -0.00048 0.00000 0.00016 -0.00010 -0.00029 -0.00017 -0.00034 -0.00033 -0.00004 0.00000 -0.00036 0.00001 -0.00003 -0.00022 -0.00002 -0.00023 -0.00003 -0.00062 0.00009 0.00001 -0.00007 -0.00009 -0.00012 -0.00073 0.00001 0.00012 -0.00013 0.00000 0.00008 -0.00007 0.00001 -0.00017 0.00016 0.00008 0.00002 -0.00010 -0.00005 0.00027 -0.00023 -0.00026 -0.00021 0.00048 0.00003 -0.00025 0.00022 -0.00003 -0.00023 0.00026 -0.00007 -0.00065 0.00073 -0.00011 -0.00060 0.00071 -0.00016 -0.00014 0.00030 -0.00006 -0.00026 0.00032 0.00042 -0.00057 0.00015 0.00002 0.00025 -0.00027 0.00003 0.00022 -0.00025 0.00001 -0.00118 0.00118 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">-0.00027 0.00116 -0.00136 -0.00032 0.00080 0.00051 -0.00101 -0.00032 0.00065 -0.00094 0.00016 -0.00223 0.00053 0.00038 0.00070 -0.00045 -0.00021 0.00092 -0.00032 -0.00028 0.00008 -0.00037 -0.00009 -0.00024 -0.00008 -0.00018 -0.00054 -0.00018 -0.00012 -0.00006 0.00097 -0.00006 -0.00093 0.00098 0.00071 0.00074 -0.00145 -0.00030 0.00114 -0.00085 0.00043 0.00067 -0.00110 -0.00067 0.00097 -0.00030 -0.00001 0.00051 -0.00050 -0.00070 -0.00015 0.00085 0.00005 0.00074 -0.00079 -0.00049 0.00127 -0.00078 -0.00032 0.00114 -0.00082 0.00031 0.00074 -0.00105 -0.00022 0.00118 -0.00096 0.00047 -0.00076 0.00029 0.00007 0.00021 -0.00028 0.00001 0.00019 -0.00021 -0.00171 -0.00167 0.00337 0.00004 0.00003 -0.00007 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00007 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">0.00160 0.00321 -0.00187 -0.00055 0.00102 0.00047 -0.00087 -0.00080 0.00065 -0.00078 0.00006 -0.00252 0.00036 0.00004 0.00038 -0.00050 -0.00021 0.00056 -0.00031 -0.00031 -0.00014 -0.00039 -0.00032 -0.00026 -0.00069 -0.00009 -0.00053 -0.00025 -0.00021 -0.00017 0.00024 -0.00005 -0.00081 0.00085 0.00071 0.00082 -0.00152 -0.00028 0.00097 -0.00069 0.00051 0.00069 -0.00120 -0.00071 0.00124 -0.00052 -0.00027 0.00030 -0.00002 -0.00067 -0.00040 0.00107 0.00002 0.00050 -0.00052 -0.00056 0.00061 -0.00005 -0.00043 0.00054 -0.00011 0.00015 0.00059 -0.00075 -0.00028 0.00092 -0.00064 0.00089 -0.00133 0.00044 0.00008 0.00046 -0.00054 0.00004 0.00042 -0.00046 -0.00170 -0.00285 0.00455 0.00004 0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">3.43960 3.42365 2.74339 2.77574 2.69461 2.68648 2.73777 2.72647 2.70004 2.73671 2.69933 2.72172 2.65940 2.74703 2.64000 2.06573 2.07216 2.60556 2.07221 2.07187 2.65029 2.06805 2.64608 2.07248 2.59913 2.06527 2.69022 2.07016 2.06979 2.05809 1.56216 2.07908 2.06971 2.13440 2.10105 2.08508 2.09705 2.08035 2.14502 2.05781 2.09145 2.09031 2.10142 2.06131 1.96335 2.25852 2.08944 2.10248 2.09126 1.93796 2.20839 2.13683 2.10802 2.08043 2.09473 2.11652 2.06217 2.10449 2.11389 2.06383 2.10547 2.12009 2.09638 2.06672 2.11287 2.07061 2.09970 1.98330 2.15270 2.14719 2.10038 2.09103 2.09178 2.08491 2.10236 2.09592 1.97800 2.06229 2.24289 0.00002 -3.14158 -0.00003 3.14158 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14158 0.00000 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00002 -3.14159 3.14158 0.00000 -3.14158 0.00000 0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00003 -3.14158 -3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000</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">0.001066 0.000179 0.005994 0.001526</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">-8.663583e-06</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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 9 10 10 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 17 3 4 7 9 10 5 12 11 13 8 9 14 8 18 19 11 20 21 15 22 16 23 17 24 16 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8193 1.81 1.4527 1.4691 1.4254 1.4214 1.4492 1.4432 1.4285 1.4486 1.4284 1.4416 1.4071 1.4536 1.3968 1.0934 1.0967 1.3785 1.0967 1.0965 1.4025 1.0946 1.4004 1.0968 1.3758 1.0929 1.4239 1.0956 1.0954 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0007|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0011|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</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">8 3 3 4 2 2 9 2 2 5 4 4 11 8 8 9 2 2 8 1 1 6 3 3 6 3 3 11 5 5 10 4 4 15 5 5 16 6 6 17 12 12 16 13 13 15 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">17 4 7 7 9 10 10 5 12 12 11 13 13 9 14 14 8 18 18 6 7 7 6 19 19 11 20 20 10 21 21 15 22 22 16 23 23 17 24 24 16 25 25 15 26 26 14 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">89.4914 119.1251 118.6318 122.2431 120.3411 119.4194 120.2395 119.2117 122.8447 117.9436 119.8022 119.7261 120.4717 118.1455 112.4209 129.4336 119.7321 120.4463 119.8216 111.0755 126.5544 122.3701 120.7795 119.1711 120.0494 121.2999 118.1187 120.5815 121.1418 118.2173 120.6409 121.4632 120.08 118.4568 121.0749 118.5845 120.3406 113.5836 123.4164 123.0 120.3382 119.7807 119.8811 119.454 120.4325 120.1135 113.4286 118.3237 128.2477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =    0.0007</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">17 17 8 8 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 9 9 2 2 12 12 2 2 5 5 4 4 13 13 4 4 11 11 9 9 14 14 8 8 14 14 8 8 9 9 2 2 18 18 3 3 20 20 4 4 22 22 5 5 23 23 6 6 24 24 12 12 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 8 17 17 3 3 3 3 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 5 12 12 12 12 11 11 11 11 13 13 13 13 8 8 8 8 9 9 9 9 14 14 14 14 8 8 8 8 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">6 7 14 27 9 10 9 10 5 12 5 12 8 18 8 18 6 19 6 19 11 20 11 20 11 13 11 13 15 22 15 22 10 21 10 21 16 23 16 23 1 7 1 7 3 19 3 19 17 24 17 24 1 6 1 6 5 21 5 21 16 25 16 25 15 26 15 26 1 27 1 27 13 26 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-0.001 -180.0006 0.0017 180.0 179.9992 -0.0003 -0.0004 180.0002 0.0001 -179.9997 179.9997 -0.0001 0.0002 -180.0001 -179.9993 0.0003 0.0002 179.9998 -180.0003 -0.0007 0.0005 -179.9999 -179.9989 0.0006 -0.0002 -179.9996 -180.0004 0.0002 179.9992 -0.0008 -0.0005 179.9994 0.0004 179.9999 179.9999 -0.0006 0.0003 -179.9992 -179.9992 0.0014 180.0001 -0.0003 0.0002 -180.0002 0.0001 -179.9995 180.0 0.0004 0.0011 -179.9997 180.0012 0.0005 -180.0003 0.0001 0.0 180.0005 -0.0006 179.9999 179.9999 0.0004 0.0005 -180.0006 -179.9995 -0.0005 -0.0003 180.0001 179.9991 -0.0005 -0.0019 -180.0 -180.0011 0.0007 0.0 -180.0004 -179.999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.5939"
                                 y3="-1.8902"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.1069"
                                 y3="-0.1135"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.3346"
                                 y3="1.2293"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.5219"
                                 y3="-0.3864"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.4383"
                                 y3="0.6974"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.6918"
                                 y3="0.5282"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.8886"
                                 y3="-1.1230"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.2614"
                                 y3="-0.7951"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7071"
                                 y3="1.5403"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.5973"
                                 y3="2.2707"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9629"
                                 y3="2.0097"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.0827"
                                 y3="-1.6891"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.8246"
                                 y3="0.4652"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.1241"
                                 y3="0.6128"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4634"
                                 y3="-1.9068"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.3347"
                                 y3="-0.8290"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.7312"
                                 y3="-0.6204"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.6168"
                                 y3="-2.1750"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.0310"
                                 y3="2.5802"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.2698"
                                 y3="3.3089"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6524"
                                 y3="2.8519"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.4506"
                                 y3="-2.5733"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.5251"
                                 y3="1.2985"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.6800"
                                 y3="1.5424"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.8516"
                                 y3="-2.9212"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.4079"
                                 y3="-0.9928"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.7911"
                                 y3="-0.8327"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.23619999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H10S/c1-2-4-14-11(3-1)5-6-12-9-13-7-8-17-16(13)10-15(12)14/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,11,10,14,17,9,7,5,3,6,4,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;;s2;s1s6s7;s3s6;s3;s5s10;s4;s5;s6;s12;s13s15;s1s14;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/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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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.702404"
                                 y3="1.560245"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.842824"
                                 y3="-2.970106"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.452283"
                                 y3="-1.031939"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.846705"
                                 y3="-0.825533"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.23619999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H10S/c1-2-4-14-11(3-1)5-6-12-9-13-7-8-17-16(13)10-15(12)14/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,11,10,14,17,9,7,5,3,6,4,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;;s2;s1s6s7;s3s6;s3;s5s10;s4;s5;s6;s12;s13s15;s1s14;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.176659 0.000000 4.623253 1.452727 0.000000 5.413556 1.469148 2.519204 0.000000 6.674802 2.512133 2.880572 1.443210 0.000000 2.697112 2.875630 2.459109 4.344119 5.177374 0.000000 2.878910 1.425390 2.475202 2.534679 3.832171 2.487078 0.000000 1.819316 2.440848 2.814941 3.801441 4.952121 1.441610 1.396827 0.000000 4.031017 2.493361 1.421375 3.824696 4.301794 1.407105 2.853851 2.443750 0.000000 6.071260 2.505784 1.449229 2.879723 2.462568 3.781604 3.798184 4.264136 2.489050 0.000000 6.925547 2.880295 2.465017 2.501899 1.448618 4.923538 4.304756 5.112280 3.753598 1.378509 0.000000 5.709941 2.544660 3.847707 1.428453 2.460779 5.281578 3.004358 4.400192 5.035977 4.306592 3.790576 0.000000 7.895204 3.819995 4.308893 2.483452 1.428392 6.579756 5.017010 6.244456 5.730009 3.760453 2.497484 2.820942 0.000000 2.673781 4.315876 3.852794 5.784825 6.625904 1.453642 3.727878 2.406212 2.586785 5.073735 6.297305 6.653544 8.032002 0.000000 7.086320 3.828022 4.988016 2.469624 2.837894 6.642662 4.406667 5.802019 6.278496 5.139826 4.286501 1.402546 2.439182 8.034575 0.000000 8.080145 4.336128 5.180857 2.867354 2.463015 7.209127 5.255422 6.605732 6.577582 4.925004 3.784267 2.451940 1.400414 8.652004 1.423880 0.000000 1.810017 4.902934 4.803029 6.324577 7.369322 2.367711 3.942184 2.554918 3.729469 6.149303 7.264437 6.944538 8.720328 1.375768 8.347069 9.154051 0.000000 3.067308 2.192432 3.475179 2.779493 4.210393 3.471240 1.093398 2.160021 3.947038 4.692522 4.973341 2.686628 5.177267 4.565260 4.033536 5.118523 4.505712 0.000000 4.869815 3.482044 2.177724 4.695383 4.920111 2.174395 3.950445 3.446752 1.096651 2.701854 4.076610 5.991745 6.322879 2.884799 7.164886 7.312711 4.207903 5.043675 0.000000 6.626807 3.487923 2.191175 3.976356 3.461607 4.098151 4.663512 4.882533 2.694582 1.096728 2.154401 5.403313 4.649930 5.195372 6.209705 5.899798 6.413856 5.633532 2.441763 0.000000 8.000399 3.976703 3.463758 3.482518 2.191584 5.898016 5.401297 6.183052 4.642157 2.154880 1.096550 4.650571 2.704442 7.223185 4.898504 4.101319 8.258904 6.053438 4.778205 2.495347 0.000000 5.062630 2.788697 4.227945 2.192235 3.460931 5.151657 2.687007 4.035386 5.203323 4.978022 4.687077 1.094572 3.915167 6.411794 2.151335 3.433441 6.489295 2.004484 6.244235 6.059681 5.623475 0.000000 8.836104 4.687909 4.921802 3.469171 2.177748 7.310183 5.972697 7.128672 6.316571 4.077372 2.702903 3.917729 1.096846 8.747044 3.439141 2.171649 9.539116 6.218480 6.760213 4.780020 2.445300 5.012006 0.000000 3.725976 5.084804 4.354686 6.541661 7.221925 2.248888 4.693760 3.439130 2.954475 5.375821 6.692533 7.529326 8.647993 1.092940 8.883944 9.388988 2.173735 5.594593 2.832468 5.271702 7.520226 7.377751 9.269485 0.000000 7.529114 4.709050 5.965145 3.457543 3.933510 7.423157 5.053895 6.440779 7.196529 6.211361 5.382118 2.166557 3.431173 8.764373 1.095617 2.186830 8.938081 4.472368 8.130520 7.288800 5.976455 2.468304 4.345174 9.671866 0.000000 9.128793 5.431522 6.247663 3.962727 3.456800 8.304252 6.327549 7.688173 7.652965 5.893770 4.667152 3.442329 2.171421 9.747398 2.189152 1.095395 10.239515 6.128773 8.358361 6.816391 4.796986 4.331337 2.509318 10.480319 2.519296 0.000000 2.516585 5.988070 5.873703 7.401598 8.458389 3.422149 4.983579 3.613378 4.743085 7.196170 8.337994 7.974334 9.806878 2.221341 9.375212 10.219110 1.089187 5.460118 5.103994 7.400178 9.320126 7.461232 10.628284 2.646008 9.924019 11.300873 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0814290 0.2549478 0.2063100</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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8001 NPrTT= 40856 LenC2= 7199 LenP2D= 24092.</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= 198 RedAO= T EigKep= 2.54D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27.</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">-1012.55226383875</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.62597114719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073707308440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.79826075353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172289606338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.80871309416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010452340631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84588985773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037176763567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84815057949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002260721762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84849873098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348151485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84853704491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038313934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84854206869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005023780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84848036149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000061707202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84848018347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000178015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84848053696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000353483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84848063341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84848064086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84848064138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84848064143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.84848064144</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">-1012.84848064</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.009798595087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.676606877102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.502347444853e+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=198153739.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138988 IEndB=      138988 NGot=  2818572288 MDV=  2624358750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2624358750 LenY=  2624319105</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=  19701 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">-6.80065846e-02 2.48879450e-01 3.00785690e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000112850 -0.073668572 -0.000004702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012302863 -0.023784380 0.000006907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026848380 0.005727557 -0.000020104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007244616 -0.016402175 0.000005892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011479205 -0.009977154 -0.000000414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002922161 0.035796669 -0.000008943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007643681 -0.006476620 -0.000000833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051381490 -0.010533030 -0.000008785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017309244 -0.000419314 0.000013738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039128086 0.024921728 0.000017260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028360780 0.037847498 -0.000014413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003834889 -0.008957970 0.000023536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015958657 -0.003390113 0.000003185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011846889 0.011513989 0.000009789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015099315 -0.016919132 -0.000035703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017969604 0.015073594 0.000014726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023530362 0.032694532 0.000003821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003601994 -0.005045853 -0.000002694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000826760 0.005391692 0.000000207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004505694 0.003768597 -0.000001429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005483552 0.001930799 0.000001200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006216212 -0.002944187 -0.000006430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000377982 0.006381139 -0.000000806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002601054 0.005570943 0.000001166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001175658 -0.006217810 0.000006923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006814969 -0.000664120 -0.000001563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004378217 -0.001218307 -0.000001530</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073668572</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015702337</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86946308270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86952470182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061619112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86950811838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016583433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86954294722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034828839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86954456730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001620079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86954458678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86954462081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86954462170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86954462212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86954462216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86954462217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1012.86954462</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">1.008600096421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.637864192744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.483714951770e+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=198153739.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138988 IEndB=      138988 NGot=  2818572288 MDV=  2624358750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2624358750 LenY=  2624319105</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-88.115716 -9.943835 -9.938116 -9.925406 -9.925331 -9.922020 -9.921367 -9.918883 -9.917062 -9.916695 -9.913390 -9.909486 -9.908984 -9.908874 -9.908534 -9.908035 -9.908022 -7.717170 -5.739388 -5.734775 -5.727929 -0.819782 -0.796827 -0.762836 -0.729618 -0.712327 -0.689403 -0.676150 -0.650595 -0.639276 -0.581031 -0.564920 -0.549348 -0.533467 -0.518388 -0.476745 -0.465790 -0.461299 -0.439103 -0.419876 -0.407022 -0.394900 -0.389742 -0.379772 -0.376785 -0.368976 -0.359477 -0.355197 -0.344144 -0.329879 -0.326706 -0.309255 -0.305482 -0.300335 -0.287702 -0.278159 -0.261515 -0.240333 -0.226854 -0.198963 -0.185656 -0.078844 -0.069522 -0.034800 -0.027369 -0.009602 0.005591 0.038259 0.044994 0.087798 0.089387 0.101560 0.112691 0.117608 0.125982 0.128306 0.131269 0.137156 0.147794 0.150427 0.161681 0.191060 0.199823 0.206799 0.218109 0.221410 0.228360 0.240998 0.244435 0.254511 0.261427 0.274183 0.275219 0.279032 0.289076 0.292338 0.297647 0.309866 0.321114 0.323232 0.329453 0.334760 0.341817 0.349068 0.356107 0.357623 0.361000 0.364756 0.369323 0.378202 0.380195 0.381503 0.382431 0.389330 0.399828 0.401968 0.411026 0.414710 0.431555 0.438255 0.440180 0.447449 0.455361 0.463933 0.475312 0.481225 0.496966 0.519325 0.522222 0.539671 0.540007 0.559099 0.572742 0.577095 0.600376 0.607653 0.611614 0.617368 0.624426 0.634856 0.661772 0.677911 0.696875 0.707256 0.735961 0.759142 0.795519 0.815206 0.824070 0.842331 0.891865 0.906308 0.930905 0.942049 0.957806 0.971778 0.979365 0.995274 1.006814 1.011045 1.028295 1.047550 1.064300 1.134955 1.138551 1.152968 1.170372 1.194299 1.220798 1.234513 1.269491 1.295399 1.331834 1.380575 1.415535 1.442186 1.506968 5.091256 5.124685 5.224754 7.470128 22.244380 22.438714 22.474128 22.493058 22.571662 22.580787 22.604661 22.634534 22.672606 22.687069 22.709106 22.754728 22.757894 22.776218 22.780369 22.809007 191.736327</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">121.095917 15.952806 15.955438 15.953164 15.953969 15.953414 15.953618 15.953603 15.954758 15.953290 15.953251 15.955271 15.953626 15.955370 15.954402 15.954393 15.954221 18.392237 17.453961 17.459826 17.471265 1.571630 1.531103 1.564646 1.560412 1.690466 1.637336 1.792547 1.692099 1.849957 1.494177 1.516023 1.550581 1.434147 1.472637 1.491183 1.246393 1.223796 1.346825 1.383968 1.332728 1.275836 1.372800 1.329719 1.467412 0.930372 1.443858 1.532778 0.992672 1.474501 1.516387 1.766823 1.067543 1.560873 1.542433 1.062497 1.248426 1.151010 1.369148 1.243756 1.430750 1.419080 1.464554 1.483687 1.494306 1.944840 1.464406 1.627847 2.375028 1.650038 1.257747 1.135233 1.233070 1.127262 1.313409 1.202414 1.193867 1.233219 1.806896 1.185999 1.322065 1.251023 1.345921 1.359624 1.175348 1.185633 1.099013 1.294006 1.157408 1.281506 1.581736 1.356541 1.392298 1.363148 1.700570 1.373074 1.319096 1.794399 1.525642 1.786447 1.639683 1.384777 1.832155 1.664764 2.212227 1.506402 1.630541 1.584129 1.905269 2.002123 1.428915 1.499049 1.492109 2.004143 2.221368 1.504914 2.232114 2.219568 2.123526 1.541736 2.101128 2.314241 1.521830 2.052595 2.193887 1.547775 2.286401 1.550612 2.242647 1.570782 2.500919 2.574553 2.208039 2.273469 2.779634 1.917756 2.541189 2.833504 2.451188 2.514717 3.531637 2.533156 2.472963 3.299924 2.007864 2.116770 2.232378 2.261904 2.270848 2.561662 2.425300 2.977273 2.790654 2.914348 3.028340 2.853178 2.950162 2.881718 2.835543 2.852307 2.914907 2.917763 3.016819 2.728709 2.796806 2.554114 3.009526 2.851612 2.961541 2.869045 2.989460 3.027352 2.791843 2.904480 2.869235 2.843444 2.913812 13.839603 13.886887 13.871930 29.810543 57.412240 57.404130 57.403392 57.407318 57.402349 57.405250 57.406324 57.413638 57.406448 57.402726 57.396691 57.396003 57.407720 57.384261 57.393254 57.378682 495.320275</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.008600096421D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT815.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 17:08:29 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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S C C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.352482 0.252132 0.482410 0.200033 0.458062 0.686107 -0.421364 -0.561306 -0.660088 -0.521130 -0.511351 -0.380899 -0.441699 -0.310834 -0.264908 -0.249173 -0.558554 0.237237 0.253265 0.243936 0.240866 0.225785 0.243956 0.259565 0.233911 0.235500 0.276061</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</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">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</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">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">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">6PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
                        </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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">0.74106 1.22732 0.97821 1.00681 1.09025 0.85431 1.78970 1.79759 1.80811 0.21177 0.21041 0.20946 0.59278 0.69666 0.82170 0.31260 0.51956 0.88389 1.17434 0.81376 0.74965 0.48239 0.91135 0.91064 0.78047 -0.09720 -0.18211 0.22088 1.17434 0.81382 0.75261 0.44981 0.92369 0.91007 0.77510 -0.10654 -0.35027 0.21039 1.17434 0.81375 0.75000 0.48309 0.90758 0.92030 0.77605 -0.11652 -0.12847 0.21935 1.17435 0.81383 0.75504 0.45069 0.92255 0.91461 0.76913 -0.19025 -0.24083 0.20847 1.17434 0.81388 0.75602 0.40959 0.91793 0.90445 0.79307 -0.11227 -0.53258 0.20428 1.17429 0.81397 0.74370 0.56048 0.91020 0.94496 0.78233 0.06285 0.18067 0.22938 1.17439 0.81374 0.73157 0.78258 0.90492 0.86377 0.81585 0.09412 0.02357 0.28188 1.17433 0.81391 0.74507 0.60470 0.91833 0.93563 0.77020 0.22493 0.21811 0.25574 1.17437 0.81397 0.74975 0.56926 0.93013 0.92688 0.75985 0.15679 0.15836 0.25249 1.17437 0.81397 0.74984 0.56600 0.94114 0.91555 0.76035 0.19811 0.10380 0.25260 1.17436 0.81400 0.75064 0.54762 0.93194 0.92532 0.76183 0.08487 0.12508 0.24805 1.17438 0.81399 0.75219 0.55892 0.91799 0.93796 0.75734 0.09210 0.17387 0.25290 1.17435 0.81411 0.75271 0.48467 0.90349 0.92933 0.79319 0.06457 0.12647 0.24080 1.17441 0.81410 0.75328 0.53669 0.91757 0.93427 0.75321 0.00606 0.12376 0.24724 1.17441 0.81414 0.75391 0.53749 0.93828 0.91521 0.75346 0.14263 -0.02619 0.24552 1.17446 0.81412 0.75693 0.64877 0.92561 0.85370 0.80461 0.19354 0.04244 0.30086 0.51689 0.24655 0.51487 0.23354 0.51608 0.24571 0.51564 0.24954 0.51965 0.25916 0.51618 0.24441 0.51088 0.23408 0.51606 0.25590 0.51596 0.25444 0.50773 0.23035</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S C C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.247821 0.235815 0.446978 0.200554 0.422426 0.671295 -0.402836 -0.486387 -0.660953 -0.491842 -0.475737 -0.363696 -0.431655 -0.283700 -0.260587 -0.248828 -0.515034 0.236561 0.251581 0.238212 0.234818 0.221192 0.239408 0.255042 0.228035 0.229598 0.261919</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">-1.71621652e-02 3.38219965e-01 -1.46288671e-06</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">-0.0436 0.8597 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8608</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.9950 -93.2683 -113.7950</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8671 0.0001 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0244 4.7511 -15.7755 -3.8671 0.0001 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.8661 54.0861 -0.0200 37.9971 24.4628 -0.0056 25.1469 14.4772 -0.0053 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4590.4408 -1298.3010 -131.4357 -164.5584 0.0051 -203.0196 -0.0008 0.0067 -0.0033 -1048.7691 -1030.5328 -285.5145 0.0008 0.0031 -48.4120</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">-1012.8695446</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.867E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.761E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.1963785,3.5323278,-11.7287063,-2.8750581,0.0000591,0.0001103</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H10S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0171622 0.33822 -0.0000015</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.62435525"
                        y3="-2.00636485"
                        z3="0.00004114">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000308240 -0.000311187 0.000001628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000387432 0.000862913 -0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000850693 -0.000798235 -0.000000361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000325003 0.000424611 0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000542918 -0.000134444 -0.000001168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000041102 -0.001256626 -0.000000362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018285 -0.000434492 -0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000235584 0.001281399 -0.000000687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000145406 0.000446291 0.000000633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.001046429 -0.000028491 -0.000000513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000877836 -0.000450749 0.000001456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000085406 -0.000102996 -0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016334 0.000293126 0.000000604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000140512 -0.000339182 0.000001938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000138296 0.000052866 0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000125473 -0.000106914 0.000000250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000833350 0.001135817 -0.000002603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000107822 0.000146170 0.000000124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000069878 -0.000103894 -0.000000328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000153727 -0.000069460 -0.000000007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000152495 -0.000011674 -0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000180387 0.000030143 -0.000000153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000058760 -0.000175561 -0.000000621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000116497 0.000002317 0.000000345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015577 0.000095526 -0.000000619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000079372 -0.000041013 -0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000135279 -0.000406261 0.000000039</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.09891968"
                        y3="-0.11382594"
                        z3="0.00007409"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.357721"
                        y3="1.26526625"
                        z3="0.00008066"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.54202305"
                        y3="-0.3892305"
                        z3="0.0000659"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.47001326"
                        y3="0.71606964"
                        z3="0.00006698"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.70397488"
                        y3="0.5288499"
                        z3="0.00005967"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.87406051"
                        y3="-1.15548114"
                        z3="0.00006621"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.23333587"
                        y3="-0.8337717"
                        z3="0.00006038"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.74793006"
                        y3="1.56128464"
                        z3="0.00007147"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.61688059"
                        y3="2.33784046"
                        z3="0.00008518"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9702453"
                        y3="2.07574874"
                        z3="0.00007221"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.07805957"
                        y3="-1.71329385"
                        z3="0.00005239"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.87543054"
                        y3="0.46091263"
                        z3="0.00005089"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.15510822"
                        y3="0.61420917"
                        z3="0.00004891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.46168076"
                        y3="-1.94292185"
                        z3="0.00002909"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.37237978"
                        y3="-0.84836213"
                        z3="0.00002871"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.77862356"
                        y3="-0.61215372"
                        z3="0.00006515"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.5634089"
                        y3="-2.20382045"
                        z3="0.00005891"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.07131514"
                        y3="2.60917035"
                        z3="0.00008014"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.24859797"
                        y3="3.37088417"
                        z3="0.00009096"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.69828949"
                        y3="2.8957322"
                        z3="0.00007385"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.4059852"
                        y3="-2.57724013"
                        z3="0.00006111"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.56383099"
                        y3="1.31483095"
                        z3="0.00006591"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.70240441"
                        y3="1.56024503"
                        z3="0.00004147"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.84282355"
                        y3="-2.97010586"
                        z3="0.00002906"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.45228277"
                        y3="-1.03193882"
                        z3="0.00001743"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.8467047"
                        y3="-0.82553318"
                        z3="0.00006212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.23619999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H10S/c1-2-4-14-11(3-1)5-6-12-9-13-7-8-17-16(13)10-15(12)14/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,11,10,14,17,9,7,5,3,6,4,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;;s2;s1s6s7;s3s6;s3;s5s10;s4;s5;s6;s12;s13s15;s1s14;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160445</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H10S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.62436"
                        y3="-2.00637"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.09892"
                        y3="-0.11383"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.35772"
                        y3="1.26527"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.54202"
                        y3="-0.38923"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.47001"
                        y3="0.71607"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.70398"
                        y3="0.52885"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.87406"
                        y3="-1.15548"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.23334"
                        y3="-0.83377"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.74793"
                        y3="1.56129"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.61688"
                        y3="2.33784"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.97025"
                        y3="2.07575"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.07806"
                        y3="-1.71329"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.87543"
                        y3="0.46091"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.15511"
                        y3="0.61421"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.46168"
                        y3="-1.94292"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.37238"
                        y3="-0.84836"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.77862"
                        y3="-0.61215"
                        z3="0.00007"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.56341"
                        y3="-2.20382"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.07132"
                        y3="2.60917"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2486"
                        y3="3.37088"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.69829"
                        y3="2.89573"
                        z3="0.00007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.40599"
                        y3="-2.57724"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.56383"
                        y3="1.31483"
                        z3="0.00007"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.7024"
                        y3="1.56025"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.84282"
                        y3="-2.97011"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.45228"
                        y3="-1.03194"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.84671"
                        y3="-0.82553"
                        z3="0.00006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C 16 H 10 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.23619999999988</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/C16H10S/c1-2-4-14-11(3-1)5-6-12-9-13-7-8-17-16(13)10-15(12)14/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,11,10,14,17,9,7,5,3,6,4,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;;s2;s1s6s7;s3s6;s3;s5s10;s4;s5;s6;s12;s13s15;s1s14;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/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-20158.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=000160445-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000160445</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.001345 0.000379 0.007976 0.002124</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.153071e-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">1132.6795767253</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.624355"
                                 y3="-2.006365"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.09892"
                                 y3="-0.113826"
                                 z3="0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.357721"
                                 y3="1.265266"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.542023"
                                 y3="-0.389231"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.470013"
                                 y3="0.71607"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.703975"
                                 y3="0.52885"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.874061"
                                 y3="-1.155481"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.233336"
                                 y3="-0.833772"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.74793"
                                 y3="1.561285"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.616881"
                                 y3="2.33784"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.970245"
                                 y3="2.075749"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.07806"
                                 y3="-1.713294"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.875431"
                                 y3="0.460913"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.155108"
                                 y3="0.614209"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.461681"
                                 y3="-1.942922"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.37238"
                                 y3="-0.848362"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.778624"
                                 y3="-0.612154"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.563409"
                                 y3="-2.20382"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.071315"
                                 y3="2.60917"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.248598"
                                 y3="3.370884"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.698289"
                                 y3="2.895732"
                                 z3="0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.405985"
                                 y3="-2.57724"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.563831"
                                 y3="1.314831"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.702404"
                                 y3="1.560245"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.842824"
                                 y3="-2.970106"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.452283"
                                 y3="-1.031939"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.846705"
                                 y3="-0.825533"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.23619999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H10S/c1-2-4-14-11(3-1)5-6-12-9-13-7-8-17-16(13)10-15(12)14/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,11,10,14,17,9,7,5,3,6,4,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;;s2;s1s6s7;s3s6;s3;s5s10;s4;s5;s6;s12;s13s15;s1s14;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.176659 0.000000 4.623253 1.452727 0.000000 5.413556 1.469147 2.519204 0.000000 6.674801 2.512132 2.880572 1.443210 0.000000 2.697112 2.875631 2.459109 4.344119 5.177374 0.000000 2.878910 1.425390 2.475202 2.534680 3.832171 2.487078 0.000000 1.819315 2.440848 2.814941 3.801441 4.952121 1.441610 1.396827 0.000000 4.031017 2.493362 1.421376 3.824697 4.301794 1.407105 2.853851 2.443751 0.000000 6.071260 2.505783 1.449229 2.879723 2.462567 3.781604 3.798184 4.264136 2.489050 0.000000 6.925547 2.880294 2.465017 2.501899 1.448618 4.923538 4.304756 5.112280 3.753598 1.378509 0.000000 5.709941 2.544660 3.847707 1.428453 2.460780 5.281578 3.004359 4.400193 5.035977 4.306592 3.790577 0.000000 7.895204 3.819995 4.308893 2.483453 1.428392 6.579757 5.017011 6.244457 5.730009 3.760453 2.497485 2.820943 0.000000 2.673781 4.315876 3.852794 5.784824 6.625904 1.453641 3.727878 2.406212 2.586785 5.073735 6.297305 6.653544 8.032002 0.000000 7.086320 3.828022 4.988016 2.469624 2.837894 6.642663 4.406668 5.802020 6.278496 5.139826 4.286502 1.402546 2.439183 8.034575 0.000000 8.080145 4.336128 5.180857 2.867355 2.463016 7.209127 5.255422 6.605732 6.577583 4.925003 3.784267 2.451940 1.400414 8.652004 1.423880 0.000000 1.810017 4.902934 4.803029 6.324577 7.369323 2.367712 3.942184 2.554918 3.729470 6.149304 7.264438 6.944539 8.720329 1.375768 8.347070 9.154052 0.000000 3.067308 2.192431 3.475178 2.779492 4.210393 3.471240 1.093398 2.160020 3.947038 4.692522 4.973340 2.686629 5.177268 4.565259 4.033537 5.118523 4.505712 0.000000 4.869815 3.482044 2.177724 4.695383 4.920111 2.174394 3.950445 3.446752 1.096650 2.701854 4.076610 5.991745 6.322879 2.884799 7.164886 7.312710 4.207903 5.043675 0.000000 6.626807 3.487923 2.191175 3.976357 3.461607 4.098151 4.663512 4.882533 2.694582 1.096728 2.154401 5.403314 4.649930 5.195371 6.209705 5.899798 6.413856 5.633532 2.441763 0.000000 8.000399 3.976702 3.463758 3.482518 2.191583 5.898015 5.401297 6.183051 4.642156 2.154879 1.096549 4.650570 2.704442 7.223185 4.898504 4.101319 8.258904 6.053437 4.778205 2.495347 0.000000 5.062630 2.788696 4.227944 2.192234 3.460931 5.151657 2.687007 4.035386 5.203323 4.978021 4.687078 1.094572 3.915168 6.411794 2.151336 3.433441 6.489295 2.004484 6.244234 6.059680 5.623475 0.000000 8.836104 4.687909 4.921802 3.469171 2.177749 7.310183 5.972697 7.128673 6.316571 4.077372 2.702903 3.917729 1.096846 8.747043 3.439141 2.171649 9.539116 6.218480 6.760213 4.780020 2.445301 5.012006 0.000000 3.725976 5.084803 4.354685 6.541661 7.221925 2.248887 4.693759 3.439130 2.954474 5.375821 6.692532 7.529326 8.647993 1.092940 8.883944 9.388988 2.173736 5.594592 2.832468 5.271701 7.520225 7.377750 9.269484 0.000000 7.529114 4.709050 5.965145 3.457543 3.933510 7.423158 5.053896 6.440780 7.196529 6.211360 5.382119 2.166557 3.431174 8.764373 1.095617 2.186830 8.938082 4.472369 8.130520 7.288801 5.976455 2.468305 4.345174 9.671867 0.000000 9.128793 5.431522 6.247663 3.962727 3.456801 8.304252 6.327550 7.688173 7.652965 5.893770 4.667153 3.442328 2.171421 9.747398 2.189152 1.095395 10.239515 6.128773 8.358361 6.816391 4.796987 4.331337 2.509318 10.480319 2.519295 0.000000 2.516586 5.988070 5.873703 7.401599 8.458389 3.422149 4.983578 3.613378 4.743085 7.196171 8.337994 7.974335 9.806879 2.221341 9.375212 10.219110 1.089187 5.460118 5.103994 7.400178 9.320125 7.461232 10.628284 2.646009 9.924020 11.300873 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H10S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.494756"
                                 y3="-1.607612"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.35593"
                                 y3="0.010008"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.000475"
                                 y3="1.418578"
                                 z3="0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.775268"
                                 y3="-0.369298"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.780951"
                                 y3="0.665815"
                                 z3="0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.392995"
                                 y3="0.854204"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.690011"
                                 y3="-0.958364"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.022385"
                                 y3="-0.538954"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.364614"
                                 y3="1.814608"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.050275"
                                 y3="2.41767"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.381075"
                                 y3="2.058149"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2139"
                                 y3="-1.728739"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.164172"
                                 y3="0.309436"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.83412"
                                 y3="1.044546"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.577231"
                                 y3="-2.058076"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.56489"
                                 y3="-1.032422"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.544907"
                                 y3="-0.133385"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.456181"
                                 y3="-2.026467"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.611176"
                                 y3="2.883181"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.757857"
                                 y3="3.474696"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.166653"
                                 y3="2.823191"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.480957"
                                 y3="-2.541686"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.912669"
                                 y3="1.111198"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.311388"
                                 y3="2.027771"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.8829"
                                 y3="-3.11019"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.628642"
                                 y3="-1.293809"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.625647"
                                 y3="-0.268766"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.23619999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H10S/c1-2-4-14-11(3-1)5-6-12-9-13-7-8-17-16(13)10-15(12)14/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,12,11,10,14,17,9,7,5,3,6,4,2,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;;s2;s1s6s7;s3s6;s3;s5s10;s4;s5;s6;s12;s13s15;s1s14;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0814290 0.2549478 0.2063100</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= 8001 NPrTT= 40856 LenC2= 7199 LenP2D= 24092.</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= 198 RedAO= T EigKep= 2.54D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27.</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">-1012.59709863764</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.65492889698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057830259341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.82578485788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170855960903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.83366712518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007882267294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86749341493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033826289754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86941414470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001920729773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86960596668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191821979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86962972082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023754142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86963490979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005188964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86963488335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86963482049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86963501038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86963518182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86963519695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86963519753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86963519761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86963519763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.86963519760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1012.86963520</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">1.008599499620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.637862788228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.483714076685e+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=198154063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      139312 IEndB=      139312 NGot=  2818572288 MDV=  2624358426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2624358426 LenY=  2624318781</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=  19701 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 2818571816 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=198022936.</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= 19701 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 9.95D-15 1.19D-09 XBig12= 1.16D+03 2.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.95D-15 1.19D-09 XBig12= 1.50D+02 2.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.95D-15 1.19D-09 XBig12= 1.89D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.95D-15 1.19D-09 XBig12= 1.29D-03 5.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.95D-15 1.19D-09 XBig12= 2.47D-07 4.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 9.95D-15 1.19D-09 XBig12= 2.07D-11 5.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.95D-15 1.19D-09 XBig12= 4.30D-15 7.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 410 with 84 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 206.85 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">349.286 -5.778 202.369 -0.001 0.001 68.903</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">720.158 -0.123 487.675 -0.002 0.003 103.589</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">PT1261.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 17:11:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-88.11572 -9.94384 -9.93812 -9.92542 -9.92535 -9.92203 -9.92138 -9.91890 -9.91707 -9.91670 -9.91340 -9.90950 -9.90900 -9.90889 -9.90855 -9.90805 -9.90804 -7.71717 -5.73939 -5.73478 -5.72793 -0.81979 -0.79684 -0.76285 -0.72963 -0.71233 -0.68941 -0.67615 -0.65060 -0.63928 -0.58104 -0.56493 -0.54935 -0.53347 -0.51840 -0.47675 -0.46580 -0.46131 -0.43911 -0.41988 -0.40703 -0.39490 -0.38975 -0.37978 -0.37679 -0.36899 -0.35948 -0.35520 -0.34416 -0.32988 -0.32671 -0.30926 -0.30550 -0.30034 -0.28771 -0.27817 -0.26152 -0.24034 -0.22685 -0.19897 -0.18566</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07885 -0.06953 -0.03481 -0.02738 -0.00962 0.00558 0.03825 0.04498 0.08779 0.08936 0.10153 0.11267 0.11759 0.12597 0.12829 0.13126 0.13714 0.14779 0.15041 0.16167 0.19101 0.19980 0.20677 0.21801 0.22140 0.22834 0.24099 0.24440 0.25442 0.26139 0.27410 0.27521 0.27902 0.28903 0.29229 0.29759 0.30984 0.32108 0.32320 0.32945 0.33473 0.34181 0.34900 0.35607 0.35758 0.36097 0.36473 0.36931 0.37811 0.38018 0.38147 0.38238 0.38930 0.39982 0.40195 0.41099 0.41469 0.43150 0.43825 0.44011 0.44742 0.45535 0.46390 0.47530 0.48124 0.49696 0.51932 0.52220 0.53966 0.53999 0.55910 0.57275 0.57708 0.60035 0.60766 0.61158 0.61735 0.62441 0.63483 0.66177 0.67788 0.69686 0.70724 0.73600 0.75919 0.79554 0.81521 0.82407 0.84234 0.89194 0.90629 0.93091 0.94203 0.95779 0.97177 0.97934 0.99527 1.00682 1.01101 1.02827 1.04754 1.06426 1.13494 1.13849 1.15295 1.17037 1.19427 1.22075 1.23448 1.26948 1.29538 1.33183 1.38056 1.41551 1.44218 1.50696 5.09123 5.12466 5.22474 7.47011 22.24437 22.43870 22.47412 22.49305 22.57165 22.58077 22.60465 22.63452 22.67260 22.68706 22.70910 22.75472 22.75788 22.77621 22.78036 22.80899 191.73632</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">S C C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.247817 0.235786 0.446797 0.200654 0.422266 0.671203 -0.402847 -0.486400 -0.660895 -0.491811 -0.475656 -0.363757 -0.431597 -0.283629 -0.260574 -0.248771 -0.515044 0.236575 0.251575 0.238225 0.234836 0.221215 0.239406 0.255037 0.228056 0.229597 0.261936</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.247817 0.235786 0.446797 0.200654 0.422266 0.671203 -0.166272 -0.486400 -0.409320 -0.253586 -0.240820 -0.142543 -0.192191 -0.028593 -0.032517 -0.019174 -0.253107</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">7.39630059e-03 3.38640088e-01 -1.23503010e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.49286302e+02 -5.77831733e+00 2.02368541e+02 -5.87413458e-04 9.67477421e-04 6.89033045e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0026 -0.0018 0.0007 7.2304 12.2588 18.5129 73.0117 74.4078 158.8391</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">73.0024 74.3818 158.8351 159.7511 189.8924 282.3007 301.1542 303.0957 325.8419 408.6904 426.5418 430.8522 477.3881 492.7458 530.5368 539.2335 558.8154 563.5579 608.8959 651.6953 665.0330 707.5027 719.5637 722.3848 758.3388 768.0769 773.2126 802.9310 803.8331 829.8261 865.7082 879.4455 889.6313 894.0485 924.0951 955.6297 957.8708 983.9690 992.7496 1018.1072 1044.6739 1087.4202 1105.2407 1155.7465 1177.9441 1179.1619 1230.4800 1237.2652 1253.3508 1268.1227 1298.1700 1308.2349 1372.6912 1399.4442 1400.1858 1426.0203 1449.9060 1457.0761 1476.9845 1517.4521 1531.8619 1569.9268 1610.3489 1625.1149 1628.6846 3116.1136 3120.2557 3127.1566 3131.4505 3141.7841 3146.4097 3157.7609 3164.8270 3171.9203 3232.3074</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.8902 5.1125 6.6414 4.4980 4.8081 4.0676 5.0094 6.6030 7.4309 3.0553 3.0251 5.2568 3.7735 6.1659 6.3991 3.4283 3.0418 7.7775 7.6271 7.4449 2.5614 5.6940 1.9520 6.8098 1.3052 5.9880 1.9789 1.9479 5.0306 1.4528 4.5374 1.3770 1.6788 1.6697 1.7458 3.3845 1.4026 1.3781 1.3830 5.7215 2.2931 1.1488 2.1041 1.4232 1.2701 1.1233 1.9284 1.8989 1.7273 1.3452 1.9785 3.4152 3.1140 4.6249 3.5894 2.7717 3.2462 3.7795 3.9360 4.1882 5.6750 7.5838 6.1579 7.1295 6.8059 1.0860 1.0866 1.0919 1.0879 1.0984 1.0942 1.0920 1.0984 1.0918 1.0999</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0154 0.0167 0.0987 0.0676 0.1022 0.1910 0.2677 0.3574 0.4648 0.3007 0.3243 0.5749 0.5067 0.8821 1.0612 0.5873 0.5597 1.4554 1.6661 1.8629 0.6675 1.6793 0.5955 2.0938 0.4422 2.0813 0.6970 0.7399 1.9151 0.5894 2.0036 0.6275 0.7828 0.7863 0.8784 1.8210 0.7582 0.7861 0.8031 3.4942 1.4745 0.8004 1.5144 1.1201 1.0383 0.9202 1.7203 1.7127 1.5987 1.2746 1.9645 3.4438 3.4571 5.3366 4.1462 3.3208 4.0208 4.7277 5.0589 5.6821 7.8461 11.0127 9.4085 11.0937 10.6368 6.2133 6.2330 6.2909 6.2853 6.3878 6.3821 6.4154 6.4822 6.4719 6.7708</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.8002 0.7788 0.6512 1.1098 0.5700 2.1090 0.4121 1.2112 0.3472 0.9757 10.7108 4.2981 10.5702 0.2756 0.4758 1.3592 3.1477 2.4376 7.3390 2.9595 12.1172 0.6371 45.6000 7.8340 51.6199 10.3890 33.4102 0.3648 5.6051 27.1524 1.3386 12.5684 15.7542 4.9177 49.0213 4.4994 9.6007 0.5130 0.0004 9.8083 10.3500 12.0255 9.4405 1.7504 1.0018 2.6521 0.4994 14.3877 1.6678 2.8978 0.6770 3.9963 1.1187 4.5192 1.9437 16.8630 17.2012 20.6414 0.6260 7.4779 5.0711 1.0634 2.7390 1.1606 0.2391 0.4476 5.2438 9.2332 3.1430 32.3030 28.8287 8.7460 35.1907 7.0600 1.2727</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.00 0.00 -0.10 0.00 0.00 0.17 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.21 0.00 0.00 -0.25 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 0.40 0.00 0.00 -0.42 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.35 0.00 0.00 -0.31 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 0.17 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 -0.28 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 0.29 0.00 0.00 -0.21 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 -0.22 0.00 0.00 0.09 0.00 0.00 -0.47 0.00 0.00 -0.36 0.00 0.00 -0.18 0.00 0.00 -0.23 0.22 -0.08 0.00 -0.01 0.16 0.00 -0.01 0.15 0.00 -0.05 0.08 0.00 0.00 0.01 0.00 -0.01 0.05 0.00 0.05 0.13 0.00 0.06 0.08 0.00 -0.04 0.11 0.00 0.05 0.10 0.00 0.04 0.03 0.00 -0.20 0.04 0.00 -0.03 -0.13 0.00 -0.04 -0.10 0.00 -0.25 -0.09 0.00 -0.17 -0.17 0.00 0.08 -0.18 0.00 0.07 0.14 0.00 -0.08 0.10 0.00 0.11 0.12 0.00 0.07 0.00 0.00 -0.28 0.11 0.00 0.06 -0.21 0.00 -0.16 -0.16 0.00 -0.34 -0.12 0.00 -0.19 -0.27 0.00 0.09 -0.28 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 -0.24 0.00 0.00 -0.12 0.00 0.00 0.32 0.00 0.00 0.29 0.00 0.00 0.36 0.00 0.00 -0.25 0.00 0.00 0.01 0.00 0.00 0.20 0.00 0.00 -0.30 0.00 0.00 0.33 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 -0.21 0.00 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.17 0.00 0.00 0.19 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 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               <property>
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