<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178685</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-3.9401"
                        y3="1.5120"
                        z3="-0.3804"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.9483"
                        y3="-1.4910"
                        z3="0.3814"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.1571"
                        y3="3.9123"
                        z3="-0.7319"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-2.1783"
                        y3="-3.9011"
                        z3="0.7327"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.3390"
                        y3="1.2634"
                        z3="-0.2316"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.3459"
                        y3="-1.2568"
                        z3="0.2310"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9032"
                        y3="0.0048"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.2384"
                        y3="0.0085"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0332"
                        y3="1.6003"
                        z3="-0.0378"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0245"
                        y3="-1.6012"
                        z3="0.0371"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3194"
                        y3="2.2645"
                        z3="-0.4830"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3317"
                        y3="-2.2525"
                        z3="0.4833"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9430"
                        y3="1.4482"
                        z3="-1.0842"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9301"
                        y3="-1.4529"
                        z3="1.0841"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4656"
                        y3="2.0820"
                        z3="1.1977"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.4491"
                        y3="-2.0837"
                        z3="-1.1978"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7175"
                        y3="2.2593"
                        z3="0.3407"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.7000"
                        y3="-2.2734"
                        z3="-0.3409"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2852"
                        y3="1.7776"
                        z3="-0.8949"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.2705"
                        y3="-1.7896"
                        z3="0.8948"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.8076"
                        y3="2.4116"
                        z3="1.3871"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.7894"
                        y3="-2.4206"
                        z3="-1.3872"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.1525"
                        y3="2.6117"
                        z3="0.5433"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.1332"
                        y3="-2.6336"
                        z3="-0.5436"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.6165"
                        y3="1.0783"
                        z3="-2.0527"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.6050"
                        y3="-1.0813"
                        z3="2.0523"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.2333"
                        y3="2.2019"
                        z3="2.0216"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.2509"
                        y3="-2.1995"
                        z3="-2.0211"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9840"
                        y3="1.6559"
                        z3="-1.7182"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.9701"
                        y3="-1.6717"
                        z3="1.7180"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.1318"
                        y3="2.7865"
                        z3="2.3541"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.1115"
                        y3="-2.7971"
                        z3="-2.3544"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.4485"
                        y3="2.4815"
                        z3="1.5898"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.8043"
                        y3="1.9669"
                        z3="-0.0560"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3278"
                        y3="3.6532"
                        z3="0.2566"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.4297"
                        y3="-2.5054"
                        z3="-1.5902"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.7886"
                        y3="-1.9919"
                        z3="0.0553"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.3030"
                        y3="-3.6759"
                        z3="-0.2565"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14 N 2 S 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.4659999999997</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/C18H14N2S4/c1-11-3-7-13(8-4-11)19-15-16(23-17(19)21)24-18(22)20(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38SSS1S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s2s7;s5;s6;s1s3s5;s2s4s6;s9;s10;s9;s10;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/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-27764.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=000178685.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178685</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 32 32 32 14 14 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 2 2 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 4 5 5 5 6 6 6 7 9 9 10 10 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">8 11 8 12 11 12 7 9 11 7 10 12 8 13 15 14 16 19 25 20 26 21 27 22 28 19 21 23 20 22 24 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.7023 1.7898 1.7023 1.7899 1.6744 1.6744 1.3985 1.4262 1.4236 1.3985 1.4263 1.4237 1.3352 1.3949 1.3948 1.3922 1.3921 1.3949 1.0869 1.3949 1.0868 1.3948 1.087 1.3949 1.0868 1.3949 1.395 1.4915 1.3948 1.3948 1.4916 1.0867 1.0867 1.0866 1.0867 1.0953 1.0953 1.0944 1.0953 1.0954 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">8 8 7 7 9 7 7 10 5 5 6 1 1 2 5 5 13 6 6 14 1 1 3 2 2 4 9 9 19 10 10 20 9 9 21 10 10 22 19 19 21 20 20 22 13 13 17 14 14 18 15 15 17 16 16 18 17 17 17 33 33 34 18 18 18 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">11 12 9 11 11 10 12 12 6 8 8 2 7 7 13 15 15 14 16 16 3 5 5 4 6 6 19 25 25 20 26 26 21 27 27 22 28 28 21 23 23 22 24 24 17 29 29 18 30 30 17 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">90.6241 90.6222 125.3277 112.597 121.3655 125.329 112.6002 121.3674 132.7228 113.639 113.6382 131.009 114.4936 114.4974 119.9895 120.0148 119.9957 119.8038 119.824 120.3721 120.6674 108.5317 130.6593 120.6717 108.5272 130.6598 120.0011 120.6372 119.3611 119.8193 120.7834 119.3966 120.0108 120.6735 119.3154 119.8154 120.8265 119.3578 120.0007 120.0078 119.9914 120.0086 120.0015 119.9899 119.9979 119.3059 120.6961 119.989 119.3148 120.6962 119.9937 119.3033 120.703 119.9956 119.2953 120.7091 111.2052 111.0465 110.0839 106.9755 108.6713 108.7584 111.2036 111.0457 110.0857 106.9706 108.6719 108.7632</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">11 11 8 8 12 12 8 8 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 7 7 12 12 7 7 10 10 5 5 6 6 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 21 21 23 23 19 19 23 23 19 19 19 21 21 21 22 22 24 24 20 20 24 24 20 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">8 8 11 11 8 8 12 12 7 7 7 7 9 9 9 9 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">2 7 3 5 1 7 4 6 6 8 6 8 13 15 13 15 1 3 1 3 5 8 5 8 14 16 14 16 2 4 2 4 1 2 1 2 19 25 19 25 21 27 21 27 20 26 20 26 22 28 22 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 13 29 13 29 15 31 15 31 33 34 35 33 34 35 14 30 14 30 16 32 16 32 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">177.2016 -2.7898 -175.0882 1.0284 177.224 -2.7846 -175.1008 1.0194 -12.5253 167.4662 177.0702 -2.9384 90.006 -90.0035 -100.3773 79.6132 0.8168 176.4126 -170.0186 5.5772 -12.507 167.5015 177.0456 -2.9458 90.0027 -89.9974 -100.3341 79.6658 0.8277 176.4278 -170.0485 5.5516 3.8331 -176.1598 -176.1738 3.8334 -179.9978 0.2888 0.0117 -179.7017 -179.993 0.2019 -0.0025 -179.8075 -179.9979 0.2917 0.0022 -179.7082 -179.9937 0.19 0.0062 -179.8101 -0.0112 -179.9218 179.7059 -0.2047 -0.0037 -179.9288 179.7107 -0.2144 -0.0073 179.9583 179.8004 -0.2339 -0.013 179.9575 179.806 -0.2235 0.0014 179.9108 -179.9935 -0.0841 0.0078 -179.9573 -179.9973 0.0376 -151.301 -32.2988 88.203 28.7041 147.7063 -91.7919 -0.0031 179.9209 -179.9961 -0.072 0.0115 -179.9586 -179.9956 0.0343 -151.3354 -32.3409 88.1677 28.6717 147.6662 -91.8253</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">215</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 17766 NPrTT= 87278 LenC2= 15125 LenP2D= 46358.</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= 300 RedAO= T EigKep= 6.43D-04 NBF= 300</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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 12 out of a maximum of 215</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="108">0.00110 0.00865 0.00878 0.01170 0.01345 0.01405 0.01484 0.01499 0.01632 0.01647 0.01891 0.01932 0.01974 0.02058 0.02138 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02165 0.02169 0.02177 0.02184 0.02320 0.02548 0.03080 0.04083 0.07086 0.07155 0.07311 0.07312 0.11190 0.15625 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16033 0.16135 0.21223 0.21999 0.22017 0.22970 0.23542 0.23989 0.24284 0.24957 0.24974 0.24989 0.24991 0.24996 0.24999 0.25000 0.25040 0.25186 0.26743 0.26807 0.27477 0.33282 0.33976 0.34194 0.34204 0.34205 0.34288 0.34312 0.34462 0.34762 0.35159 0.35172 0.35179 0.35190 0.35193 0.35195 0.35204 0.35478 0.36030 0.39159 0.39532 0.40317 0.40855 0.41538 0.41740 0.42194 0.42248 0.42617 0.42808 0.44736 0.46460 0.46472 0.46481 0.46483 0.46493 0.46650 0.46862 0.49674 0.51420 0.58142</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.60985354D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00140143 0.00000092</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000207 0.00000205</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="205">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="205">3.38333 3.51601 3.38334 3.51593 3.18148 3.18149 2.67072 2.75297 2.67033 2.67072 2.75302 2.67033 2.60255 2.66326 2.66558 2.66326 2.66559 2.66525 2.06881 2.66525 2.06881 2.66318 2.06844 2.66317 2.06844 2.68162 2.68256 2.86867 2.68160 2.68257 2.86867 2.07147 2.07146 2.07160 2.07160 2.08600 2.08657 2.09250 2.08601 2.08657 2.09250 1.56756 1.56757 2.20088 2.00401 2.07790 2.20079 2.00399 2.07800 2.28617 1.99851 1.99851 2.36165 1.96078 1.96076 2.09748 2.07752 2.10657 2.09748 2.07755 2.10658 2.15061 1.89388 2.23869 2.15054 1.89389 2.23874 2.08226 2.09433 2.10657 2.08227 2.09430 2.10659 2.08440 2.09019 2.10847 2.08437 2.09019 2.10850 2.06457 2.10849 2.10978 2.06458 2.10850 2.10976 2.11514 2.08247 2.08555 2.11513 2.08247 2.08557 2.11324 2.08450 2.08542 2.11325 2.08450 2.08540 1.94827 1.94787 1.93361 1.88807 1.87153 1.87095 1.94826 1.94787 1.93363 1.88806 1.87151 1.87097 -3.14154 0.00002 3.13132 -0.00537 -3.14141 0.00021 3.13194 -0.00568 -0.04095 3.10064 3.13134 -0.01025 1.41712 -1.78499 -1.75636 1.32472 0.00965 -3.12672 -3.10356 0.04326 -0.04139 3.10020 3.13111 -0.01048 1.41642 -1.78501 -1.75726 1.32449 0.01001 -3.12735 -3.10301 0.04282 0.00556 -3.13605 -3.13604 0.00554 3.10220 -0.03198 0.02214 -3.11204 -3.09825 0.02627 -0.01750 3.10703 3.10288 -0.03145 0.02213 -3.11220 -3.09894 0.02571 -0.01751 3.10715 -0.01602 3.13254 3.11810 -0.01652 -0.01598 3.13247 3.11830 -0.01644 0.00655 3.13927 -3.11779 0.01493 0.00656 3.13931 -3.11792 0.01484 0.00528 3.13989 -3.10805 0.02656 -0.00049 -3.13321 3.11281 -0.01991 -2.68692 -0.57163 1.51182 0.48367 2.59896 -1.60077 0.00524 3.13997 -3.10821 0.02651 -0.00048 -3.13323 3.11295 -0.01980 -2.68600 -0.57072 1.51276 0.48447 2.59974 -1.59996</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="205">0.00007 -0.00022 0.00007 -0.00021 0.00002 0.00002 -0.00007 -0.00002 -0.00004 -0.00007 -0.00003 -0.00004 -0.00013 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00011 0.00005 0.00005 0.00012 -0.00006 -0.00006 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00009 0.00003 0.00006 -0.00009 0.00003 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="205">0.00032 -0.00082 0.00032 -0.00080 0.00007 0.00007 -0.00009 0.00000 0.00021 -0.00008 -0.00001 0.00022 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00005 0.00005 -0.00009 -0.00008 0.00013 -0.00010 -0.00008 0.00013 0.00004 -0.00002 -0.00002 0.00023 -0.00012 -0.00011 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00007 0.00016 -0.00024 0.00007 0.00016 -0.00023 -0.00002 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00006 -0.00005 0.00003 -0.00004 -0.00003 0.00004 0.00006 -0.00005 0.00003 -0.00004 -0.00003 -0.00031 -0.00014 0.00056 -0.00003 -0.00027 -0.00045 0.00007 0.00041 -0.00076 -0.00081 -0.00027 -0.00032 0.00218 0.00213 0.00167 0.00162 0.00020 -0.00045 0.00065 0.00001 -0.00063 -0.00059 -0.00008 -0.00003 0.00228 0.00224 0.00170 0.00166 -0.00030 0.00007 0.00022 0.00058 0.00028 0.00041 0.00024 0.00037 -0.00022 -0.00012 -0.00017 -0.00007 0.00010 0.00012 0.00005 0.00008 -0.00021 -0.00010 -0.00018 -0.00006 0.00008 0.00012 0.00005 0.00008 0.00013 0.00003 0.00003 -0.00007 0.00015 0.00004 0.00003 -0.00008 0.00010 0.00012 0.00008 0.00010 0.00011 0.00013 0.00008 0.00010 0.00003 0.00012 -0.00009 0.00000 -0.00014 -0.00016 -0.00002 -0.00004 -0.00007 0.00003 -0.00001 -0.00019 -0.00009 -0.00013 0.00001 0.00012 -0.00011 0.00000 -0.00014 -0.00016 -0.00002 -0.00004 -0.00008 0.00002 -0.00002 -0.00020 -0.00010 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="205">0.00008 -0.00063 0.00007 -0.00062 0.00011 0.00011 -0.00007 -0.00009 -0.00012 -0.00007 -0.00010 -0.00012 -0.00015 -0.00001 -0.00006 -0.00002 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 -0.00005 -0.00005 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 0.00009 0.00020 -0.00015 0.00000 0.00020 -0.00015 0.00001 -0.00030 0.00015 0.00015 0.00045 -0.00023 -0.00022 -0.00011 0.00010 0.00002 -0.00013 0.00011 0.00002 -0.00031 0.00014 0.00017 -0.00030 0.00013 0.00017 0.00001 0.00005 -0.00006 0.00000 0.00006 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00003 0.00002 -0.00011 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00011 0.00003 0.00002 0.00020 -0.00003 -0.00024 -0.00008 0.00017 0.00040 -0.00002 -0.00065 0.00155 0.00155 -0.00020 -0.00020 -0.00291 -0.00273 -0.00109 -0.00091 0.00017 0.00034 -0.00146 -0.00128 0.00150 0.00150 -0.00051 -0.00051 -0.00325 -0.00307 -0.00117 -0.00098 0.00078 0.00010 -0.00109 -0.00176 0.00013 -0.00004 0.00013 -0.00004 0.00031 -0.00006 0.00013 -0.00024 -0.00005 -0.00001 0.00013 0.00017 0.00032 -0.00008 0.00013 -0.00027 -0.00003 -0.00002 0.00015 0.00016 -0.00027 -0.00007 0.00010 0.00031 -0.00030 -0.00007 0.00011 0.00034 -0.00024 -0.00009 -0.00028 -0.00013 -0.00027 -0.00011 -0.00028 -0.00012 0.00016 -0.00004 0.00025 0.00004 0.00010 -0.00005 0.00001 -0.00014 -0.00091 -0.00103 -0.00097 -0.00083 -0.00094 -0.00088 0.00019 -0.00005 0.00026 0.00003 0.00010 -0.00005 0.00003 -0.00013 -0.00087 -0.00099 -0.00092 -0.00079 -0.00091 -0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="205">0.00039 -0.00145 0.00039 -0.00142 0.00018 0.00017 -0.00016 -0.00009 0.00009 -0.00016 -0.00011 0.00009 -0.00015 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00009 -0.00005 -0.00004 -0.00009 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00001 -0.00005 -0.00004 -0.00001 0.00014 0.00014 0.00012 -0.00023 0.00014 0.00011 -0.00023 0.00015 -0.00026 0.00013 0.00013 0.00068 -0.00034 -0.00034 -0.00010 0.00007 0.00004 -0.00012 0.00009 0.00004 -0.00023 0.00029 -0.00006 -0.00023 0.00029 -0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 -0.00005 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00004 0.00006 -0.00002 0.00003 0.00009 -0.00003 -0.00008 0.00000 -0.00001 0.00003 0.00009 -0.00003 -0.00008 0.00000 -0.00001 -0.00011 -0.00016 0.00033 -0.00011 -0.00010 -0.00004 0.00005 -0.00024 0.00079 0.00075 -0.00047 -0.00052 -0.00073 -0.00060 0.00058 0.00071 0.00037 -0.00010 -0.00080 -0.00127 0.00087 0.00092 -0.00059 -0.00054 -0.00098 -0.00083 0.00053 0.00068 0.00048 0.00017 -0.00087 -0.00118 0.00041 0.00037 0.00037 0.00033 0.00009 -0.00018 -0.00004 -0.00032 0.00005 0.00011 0.00018 0.00025 0.00011 -0.00018 -0.00004 -0.00034 0.00005 0.00010 0.00020 0.00024 -0.00014 -0.00004 0.00013 0.00024 -0.00016 -0.00004 0.00014 0.00026 -0.00013 0.00004 -0.00020 -0.00003 -0.00015 0.00002 -0.00020 -0.00002 0.00019 0.00008 0.00015 0.00005 -0.00005 -0.00022 -0.00001 -0.00018 -0.00098 -0.00100 -0.00098 -0.00102 -0.00103 -0.00101 0.00020 0.00008 0.00015 0.00003 -0.00004 -0.00021 0.00000 -0.00017 -0.00095 -0.00097 -0.00095 -0.00099 -0.00101 -0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="205">3.38373 3.51456 3.38373 3.51451 3.18165 3.18166 2.67056 2.75288 2.67042 2.67057 2.75290 2.67042 2.60239 2.66321 2.66553 2.66320 2.66554 2.66523 2.06880 2.66523 2.06879 2.66314 2.06841 2.66313 2.06841 2.68156 2.68252 2.86858 2.68155 2.68253 2.86857 2.07144 2.07143 2.07155 2.07156 2.08595 2.08653 2.09249 2.08596 2.08653 2.09249 1.56770 1.56771 2.20101 2.00378 2.07804 2.20090 2.00377 2.07815 2.28592 1.99863 1.99863 2.36233 1.96043 1.96042 2.09738 2.07759 2.10661 2.09736 2.07763 2.10662 2.15037 1.89417 2.23863 2.15031 1.89418 2.23868 2.08225 2.09433 2.10658 2.08226 2.09431 2.10660 2.08439 2.09014 2.10853 2.08436 2.09014 2.10855 2.06464 2.10846 2.10973 2.06465 2.10847 2.10972 2.11510 2.08253 2.08553 2.11508 2.08253 2.08555 2.11319 2.08456 2.08540 2.11321 2.08456 2.08538 1.94830 1.94796 1.93357 1.88799 1.87153 1.87094 1.94829 1.94796 1.93360 1.88799 1.87151 1.87096 3.14153 -0.00014 3.13164 -0.00549 -3.14151 0.00017 3.13199 -0.00592 -0.04016 3.10138 3.13087 -0.01077 1.41639 -1.78559 -1.75578 1.32543 0.01002 -3.12682 -3.10436 0.04198 -0.04052 3.10112 3.13052 -0.01103 1.41545 -1.78583 -1.75673 1.32517 0.01049 -3.12718 -3.10388 0.04164 0.00597 -3.13568 -3.13566 0.00587 3.10229 -0.03216 0.02210 -3.11235 -3.09820 0.02639 -0.01732 3.10727 3.10299 -0.03164 0.02209 -3.11254 -3.09889 0.02581 -0.01731 3.10739 -0.01616 3.13251 3.11824 -0.01628 -0.01613 3.13243 3.11844 -0.01618 0.00642 3.13931 -3.11799 0.01490 0.00640 3.13933 -3.11812 0.01481 0.00546 3.13997 -3.10790 0.02661 -0.00054 -3.13343 3.11280 -0.02009 -2.68790 -0.57263 1.51085 0.48266 2.59793 -1.60178 0.00543 3.14004 -3.10806 0.02655 -0.00052 -3.13344 3.11295 -0.01997 -2.68695 -0.57169 1.51182 0.48347 2.59873 -1.60095</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">0.000220 0.000034 0.005709 0.001401</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">-5.336076e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 4 5 5 5 6 6 6 7 9 9 10 10 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">8 11 8 12 11 12 7 9 11 7 10 12 8 13 15 14 16 19 25 20 26 21 27 22 28 19 21 23 20 22 24 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.7904 1.8606 1.7904 1.8606 1.6836 1.6836 1.4133 1.4568 1.4131 1.4133 1.4568 1.4131 1.3772 1.4093 1.4106 1.4093 1.4106 1.4104 1.0948 1.4104 1.0948 1.4093 1.0946 1.4093 1.0946 1.4191 1.4196 1.518 1.419 1.4196 1.518 1.0962 1.0962 1.0962 1.0962 1.1039 1.1042 1.1073 1.1039 1.1042 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">8 8 7 7 9 7 7 10 5 5 6 1 1 2 5 5 13 6 6 14 1 1 3 2 2 4 9 9 19 10 10 20 9 9 21 10 10 22 19 19 21 20 20 22 13 13 17 14 14 18 15 15 17 16 16 18 17 17 17 33 33 34 18 18 18 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">11 12 9 11 11 10 12 12 6 8 8 2 7 7 13 15 15 14 16 16 3 5 5 4 6 6 19 25 25 20 26 26 21 27 27 22 28 28 21 23 23 22 24 24 17 29 29 18 30 30 17 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">89.8146 89.8151 126.1014 114.8213 119.0547 126.096 114.8204 119.0606 130.9881 114.5059 114.506 135.3126 112.3441 112.3433 120.1769 119.0331 120.6978 120.1767 119.0347 120.6984 123.2207 108.5112 128.2674 123.217 108.5121 128.2704 119.3048 119.9961 120.6977 119.3053 119.9947 120.6987 119.4271 119.7592 120.8064 119.4256 119.7592 120.8079 118.2911 120.8075 120.8812 118.2916 120.8079 120.8805 121.1889 119.3167 119.4932 121.1879 119.3167 119.4942 121.0796 119.4328 119.4857 121.0804 119.4331 119.4846 111.6277 111.6049 110.7876 108.1784 107.2308 107.1978 111.6272 111.6048 110.7887 108.1781 107.2297 107.1987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">11 11 8 8 12 12 8 8 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 7 7 12 12 7 7 10 10 5 5 6 6 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 21 21 23 23 19 19 23 23 19 19 19 21 21 21 22 22 24 24 20 20 24 24 20 20 20 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">8 8 11 11 8 8 12 12 7 7 7 7 9 9 9 9 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">2 7 3 5 1 7 4 6 6 8 6 8 13 15 13 15 1 3 1 3 5 8 5 8 14 16 14 16 2 4 2 4 1 2 1 2 19 25 19 25 21 27 21 27 20 26 20 26 22 28 22 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 13 29 13 29 15 31 15 31 33 34 35 33 34 35 14 30 14 30 16 32 16 32 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">180.0027 0.0013 179.4112 -0.3079 -179.9893 0.0121 179.4472 -0.3252 -2.3465 177.6534 179.4128 -0.5873 81.1948 -102.2726 -100.6319 75.9007 0.5531 -179.1476 -177.8208 2.4785 -2.3717 177.6285 179.3992 -0.6007 81.155 -102.2733 -100.6838 75.8879 0.5736 -179.1839 -177.7894 2.4531 0.3184 -179.6827 -179.6817 0.3172 177.7429 -1.8322 1.2686 -178.3065 -177.5165 1.5054 -1.0024 178.0195 177.7818 -1.8022 1.2679 -178.3162 -177.5564 1.4734 -1.0031 178.0266 -0.9178 179.4814 178.6542 -0.9466 -0.9155 179.4771 178.6655 -0.9419 0.3752 179.8669 -178.6362 0.8555 0.3758 179.8694 -178.6435 0.8501 0.3024 179.9025 -178.0781 1.522 -0.0283 -179.5197 178.351 -1.1405 -153.9492 -32.752 86.6211 27.7125 148.9096 -91.7173 0.3001 179.9067 -178.0876 1.5191 -0.0274 -179.5207 178.359 -1.1343 -153.8963 -32.7 86.6749 27.758 148.9543</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.9401"
                                 y3="1.5120"
                                 z3="-0.3804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.9483"
                                 y3="-1.4910"
                                 z3="0.3814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.1571"
                                 y3="3.9123"
                                 z3="-0.7319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-2.1783"
                                 y3="-3.9011"
                                 z3="0.7327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.3390"
                                 y3="1.2634"
                                 z3="-0.2316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.3459"
                                 y3="-1.2568"
                                 z3="0.2310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.9032"
                                 y3="0.0048"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.2384"
                                 y3="0.0085"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0332"
                                 y3="1.6003"
                                 z3="-0.0378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0245"
                                 y3="-1.6012"
                                 z3="0.0371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3194"
                                 y3="2.2645"
                                 z3="-0.4830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3317"
                                 y3="-2.2525"
                                 z3="0.4833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9430"
                                 y3="1.4482"
                                 z3="-1.0842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9301"
                                 y3="-1.4529"
                                 z3="1.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4656"
                                 y3="2.0820"
                                 z3="1.1977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.4491"
                                 y3="-2.0837"
                                 z3="-1.1978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.7175"
                                 y3="2.2593"
                                 z3="0.3407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.7000"
                                 y3="-2.2734"
                                 z3="-0.3409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.2852"
                                 y3="1.7776"
                                 z3="-0.8949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.2705"
                                 y3="-1.7896"
                                 z3="0.8948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.8076"
                                 y3="2.4116"
                                 z3="1.3871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.7894"
                                 y3="-2.4206"
                                 z3="-1.3872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.1525"
                                 y3="2.6117"
                                 z3="0.5433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.1332"
                                 y3="-2.6336"
                                 z3="-0.5436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.6165"
                                 y3="1.0783"
                                 z3="-2.0527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.6050"
                                 y3="-1.0813"
                                 z3="2.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.2333"
                                 y3="2.2019"
                                 z3="2.0216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.2509"
                                 y3="-2.1995"
                                 z3="-2.0211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.9840"
                                 y3="1.6559"
                                 z3="-1.7182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.9701"
                                 y3="-1.6717"
                                 z3="1.7180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.1318"
                                 y3="2.7865"
                                 z3="2.3541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.1115"
                                 y3="-2.7971"
                                 z3="-2.3544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.4485"
                                 y3="2.4815"
                                 z3="1.5898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.8043"
                                 y3="1.9669"
                                 z3="-0.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3278"
                                 y3="3.6532"
                                 z3="0.2566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.4297"
                                 y3="-2.5054"
                                 z3="-1.5902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.7886"
                                 y3="-1.9919"
                                 z3="0.0553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.3030"
                                 y3="-3.6759"
                                 z3="-0.2565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 N 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.4659999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14N2S4/c1-11-3-7-13(8-4-11)19-15-16(23-17(19)21)24-18(22)20(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38SSS1S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s2s7;s5;s6;s1s3s5;s2s4s6;s9;s10;s9;s10;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.098131 0.000000 3.010661 5.800300 0.000000 5.800395 3.010796 7.949511 0.000000 2.617186 3.843297 2.817137 5.320372 0.000000 3.843168 2.617242 5.320227 2.817253 2.562314 0.000000 2.562258 2.562317 3.983517 3.983576 1.398550 1.398453 0.000000 1.702278 1.702284 4.116410 4.116472 2.288280 2.288189 1.335205 0.000000 3.989020 5.058083 3.259530 5.979114 1.426181 3.183896 2.509318 3.638494 0.000000 5.058100 3.989214 5.979082 3.259713 3.183907 1.426255 2.509314 3.638545 3.202388 0.000000 1.789819 4.183812 1.674377 6.285894 1.423583 3.722506 2.347885 2.483461 2.484772 4.550605 0.000000 4.183825 1.789877 6.285854 1.674400 3.722645 1.423684 2.347933 2.483468 4.550644 2.484948 4.619218 0.000000 4.933971 5.891663 3.975742 6.454351 2.443072 3.779661 3.370358 4.553325 1.394928 3.376358 3.416291 5.184197 0.000000 5.886785 4.928897 6.450894 3.972319 3.775999 2.438526 3.365737 4.548288 3.374184 1.392233 5.180166 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2181631 0.1859780 0.1100301</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="300">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
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                             rows="300">0.74109 1.22726 0.97890 1.00538 1.10091 0.85116 1.79774 1.79156 1.80697 0.20965 0.21138 0.20891 0.70795 0.62030 0.81672 0.45625 0.22583 0.78531 0.74109 1.22726 0.97890 1.00538 1.10090 0.85123 1.79777 1.79153 1.80697 0.20964 0.21139 0.20891 0.70838 0.61989 0.81668 0.45703 0.22526 0.78526 0.74104 1.22736 0.97764 1.00860 1.07381 0.85202 1.80867 1.78878 1.79867 0.20960 0.21350 0.21197 0.82681 0.56378 0.68509 0.87004 0.28810 0.74700 0.74104 1.22736 0.97763 1.00860 1.07379 0.85200 1.80868 1.78877 1.79868 0.20960 0.21351 0.21197 0.82691 0.56361 0.68514 0.87075 0.28748 0.74713 1.15913 0.83099 0.81700 0.75056 0.98808 0.95334 1.15966 0.14182 0.04472 0.41056 1.15913 0.83099 0.81699 0.75101 0.98837 0.95319 1.15938 0.14217 0.04515 0.41043 1.17414 0.81422 0.76224 -0.01303 0.90500 0.82202 0.91178 -0.14275 -0.15151 0.14223 1.17394 0.81408 0.72420 0.86311 0.92653 0.91052 0.93822 0.15431 0.08947 0.30829 1.17427 0.81399 0.75836 0.33440 0.79979 0.86862 0.94610 -0.15556 0.16776 -0.18178 1.17427 0.81399 0.75886 0.33128 0.80018 0.86901 0.94741 -0.15561 0.16655 -0.18353 1.17453 0.81402 0.77233 0.65920 0.80375 0.92586 0.80938 0.25942 0.09247 0.29981 1.17453 0.81402 0.77231 0.65917 0.80330 0.92621 0.80939 0.25968 0.09223 0.29982 1.17437 0.81394 0.75828 0.52583 0.92515 0.77879 0.92503 0.05298 0.21852 0.17247 1.17436 0.81394 0.75820 0.52532 0.92530 0.77974 0.92561 0.05400 0.21768 0.17278 1.17436 0.81396 0.75611 0.52527 0.93751 0.77751 0.91640 0.10933 0.20254 0.13530 1.17436 0.81396 0.75601 0.52487 0.93749 0.77843 0.91714 0.11047 0.20174 0.13533 1.17438 0.81399 0.76275 0.36037 0.91486 0.76816 0.91392 -0.13160 0.15207 -0.20685 1.17438 0.81399 0.76271 0.36010 0.91454 0.76875 0.91391 -0.13116 0.15175 -0.20685 1.17434 0.81400 0.75228 0.54274 0.92672 0.78982 0.92104 0.14685 0.20558 0.11102 1.17434 0.81400 0.75230 0.54296 0.92659 0.78980 0.92104 0.14739 0.20480 0.11113 1.17434 0.81402 0.75198 0.54119 0.91664 0.79251 0.92839 0.07629 0.23180 0.16916 1.17435 0.81402 0.75198 0.54153 0.91644 0.79254 0.92841 0.07624 0.23160 0.16948 1.17414 0.81429 0.72539 0.71840 0.88506 0.93405 0.93941 0.14725 0.23188 0.24176 1.17414 0.81429 0.72538 0.71850 0.88507 0.93393 0.93938 0.14760 0.23166 0.24178 0.51716 0.23066 0.51712 0.22988 0.51721 0.22166 0.51719 0.22091 0.51926 0.23840 0.51928 0.23829 0.51927 0.23526 0.51926 0.23522 0.51373 0.26051 0.51349 0.26133 0.51057 0.24187 0.51374 0.26051 0.51345 0.26142 0.51059 0.24190</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.8312 -0.0177 -0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8312</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.3015 -197.7048 -159.3948</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0947 0.0427 12.4637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4989 -25.9045 12.4056 -0.0947 0.0427 12.4637</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">297.7957 -1.3723 -0.0377 177.1006 0.2907 -0.0584 97.3435 -0.2694 0.0155 -7.7288</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6762.0961 -6069.1195 -764.4590 -0.3606 0.8983 -0.2614 256.9749 0.6728 179.0167 -2177.6070 -1281.5007 -1056.3187 92.4394 0.3993 0.1910</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.065203"
                                 y3="1.668567"
                                 z3="-0.02467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.07566"
                                 y3="-1.642971"
                                 z3="0.024714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.011534"
                                 y3="4.015585"
                                 z3="-0.074128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-2.037031"
                                 y3="-4.002949"
                                 z3="0.074169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.422317"
                                 y3="1.290351"
                                 z3="-0.011743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.430454"
                                 y3="-1.281472"
                                 z3="0.012342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.012596"
                                 y3="0.006294"
                                 z3="0.00024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.389799"
                                 y3="0.010651"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.00478"
                                 y3="1.579505"
                                 z3="0.033845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.005175"
                                 y3="-1.579533"
                                 z3="-0.033481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.339816"
                                 y3="2.3648"
                                 z3="-0.035015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.35475"
                                 y3="-2.350077"
                                 z3="0.035733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.780462"
                                 y3="1.505542"
                                 z3="-1.140497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.771353"
                                 y3="-1.509386"
                                 z3="1.140535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.578707"
                                 y3="2.004111"
                                 z3="1.250401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.565881"
                                 y3="-2.007947"
                                 z3="-1.25006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.755812"
                                 y3="2.258759"
                                 z3="0.126972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.74194"
                                 y3="-2.274308"
                                 z3="-0.127303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.150538"
                                 y3="1.835685"
                                 z3="-1.084786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.139522"
                                 y3="-1.847286"
                                 z3="1.084484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.947594"
                                 y3="2.336647"
                                 z3="1.291377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.932855"
                                 y3="-2.348195"
                                 z3="-1.29137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.221066"
                                 y3="2.653472"
                                 z3="0.167735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.204976"
                                 y3="-2.677111"
                                 z3="-0.168489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.316872"
                                 y3="1.201093"
                                 z3="-2.084377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.309853"
                                 y3="-1.201723"
                                 z3="2.084395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.045344"
                                 y3="2.086972"
                                 z3="2.145823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.058947"
                                 y3="-2.087598"
                                 z3="-2.145231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.755952"
                                 y3="1.769987"
                                 z3="-1.996242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.745647"
                                 y3="-1.784497"
                                 z3="1.995671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.393231"
                                 y3="2.668749"
                                 z3="2.236289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.376286"
                                 y3="-2.683217"
                                 z3="-2.236293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.653285"
                                 y3="2.509877"
                                 z3="1.173259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.820055"
                                 y3="2.06778"
                                 z3="-0.551541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.347688"
                                 y3="3.72187"
                                 z3="-0.094203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.637791"
                                 y3="-2.535527"
                                 z3="-1.174048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.807332"
                                 y3="-2.095006"
                                 z3="0.550885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.32575"
                                 y3="-3.746296"
                                 z3="0.093004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 N 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.4659999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14N2S4/c1-11-3-7-13(8-4-11)19-15-16(23-17(19)21)24-18(22)20(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38SSS1S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s2s7;s5;s6;s1s3s5;s2s4s6;s9;s10;s9;s10;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.311923 0.000000 3.119053 6.024088 0.000000 6.024064 3.118966 8.019946 0.000000 2.669843 3.955494 2.788901 5.329567 0.000000 3.955502 2.669821 5.329535 2.788942 2.571949 0.000000 2.641395 2.641383 4.009981 4.009999 1.413286 1.413285 0.000000 1.790383 1.790384 4.236110 4.236088 2.347075 2.347075 1.377210 0.000000 4.071377 5.199463 3.164122 5.944275 1.456809 3.200866 2.558501 3.739733 0.000000 5.199429 4.071396 5.944113 3.164328 3.200782 1.456833 2.558462 3.739718 3.159771 0.000000 1.860593 4.367946 1.683565 6.375878 1.413077 3.758255 2.381358 2.577929 2.473572 4.583483 0.000000 4.367928 1.860551 6.375855 1.683570 3.758245 1.413077 2.381347 2.577912 4.583557 2.473668 4.715431 0.000000 4.975150 5.903624 3.902910 6.305328 2.484477 3.739604 3.369006 4.574576 1.409338 3.370519 3.420022 5.106748 0.000000 5.903334 4.975583 6.304377 3.904102 3.738778 2.484495 3.368668 4.574524 3.369517 1.409336 5.105938 3.420507 3.780606 0.000000 4.827452 6.038761 3.536914 6.656603 2.471145 4.045314 3.502717 4.613693 1.410565 3.851204 3.209387 5.388835 2.450647 3.520489 0.000000 6.038648 4.827231 6.656488 3.536774 4.045384 2.471190 3.502708 4.613573 3.851371 1.410570 5.388908 3.209425 3.521740 2.450658 4.727481 0.000000 6.848180 7.867843 5.084729 7.885627 4.291133 5.483721 5.275166 6.545122 2.835179 4.730886 5.099305 6.882408 2.464918 4.377705 2.463073 4.989669 0.000000 7.867274 6.848457 7.884231 5.085996 5.482808 4.291165 5.274754 6.544883 4.729682 2.835164 6.881430 5.099860 4.377354 2.464900 4.988238 2.463080 4.540214 0.000000 6.307710 7.217864 4.805855 7.277950 3.770159 4.872767 4.675001 5.933217 2.433360 4.173254 4.641687 6.250903 1.410392 4.247788 2.819950 4.160764 1.419051 4.261287 0.000000 7.217344 6.308196 7.276463 4.807412 4.871671 3.770194 4.674551 5.933059 4.171794 2.433364 6.249753 4.642323 4.247240 1.410392 4.158958 2.819974 4.261015 1.419043 4.274357 0.000000 6.191287 7.329487 4.511999 7.586126 3.761536 5.112526 4.772911 5.963674 2.434990 4.572201 4.487982 6.484766 2.822577 4.024707 1.409295 5.219533 1.419550 4.889228 2.436862 4.193440 0.000000 7.329093 6.191257 7.585354 4.512527 5.112108 3.761571 4.772678 5.963447 4.571706 2.434971 6.484325 4.488292 4.025179 2.822561 5.218897 1.409288 4.890090 1.419553 4.194629 2.436864 5.349631 0.000000 8.346814 9.344278 6.384290 9.136765 5.808449 6.888222 6.774522 8.058403 4.352976 5.984975 6.570358 8.264035 3.855771 5.493291 3.854947 6.090923 1.518034 5.153433 2.554343 5.042824 2.555704 5.690481 0.000000 9.343525 8.347198 9.134883 6.385874 6.887072 5.808493 6.774019 8.058107 5.983425 4.352962 8.262747 6.571048 5.492421 3.855762 6.089082 3.854944 5.152687 1.518032 5.042385 2.554341 5.689003 2.555696 5.341200 0.000000 4.864515 5.641924 4.169406 6.105918 2.707131 3.689513 3.346580 4.416065 2.174272 3.470126 3.551351 4.923743 1.094766 4.237134 3.440078 3.325060 3.457911 4.667923 2.182709 4.759868 3.917199 3.979662 4.735413 5.816223 0.000000 5.641617 4.865153 6.104783 4.170820 3.688448 2.707108 3.346159 4.416055 3.468870 2.174254 4.922676 3.551879 4.236826 1.094765 3.323432 3.440079 4.667886 3.457903 4.760008 2.182718 3.978836 3.917183 5.816674 4.735424 4.811677 0.000000 4.587523 5.886851 3.537462 6.733921 2.680625 4.220981 3.578104 4.483369 2.172669 4.265470 3.177710 5.428926 3.438011 3.822484 1.094571 5.354809 3.457130 5.653036 3.914317 4.623685 2.182709 5.949645 4.736666 6.791005 4.337116 3.308391 0.000000 5.886904 4.586975 6.734309 3.536541 4.221503 2.680670 3.578292 4.483267 4.266155 2.172674 5.429478 3.177454 3.824233 3.438020 5.355278 1.094571 5.654785 3.457147 4.625853 3.914343 5.950666 2.182719 6.793090 4.736674 3.310655 4.337111 5.986682 0.000000 7.101094 7.899586 5.609471 7.783706 4.650399 5.556240 5.462198 6.697082 3.424395 4.763983 5.492455 6.871908 2.169053 4.953008 3.916108 4.430122 2.178746 4.455272 1.096173 4.791192 3.432635 4.258375 2.758605 5.021656 2.506096 5.609461 5.010433 4.777742 0.000000 7.898931 7.101755 7.781761 5.611391 5.554847 4.650425 5.461644 6.696905 4.762103 3.424396 6.870392 5.493204 4.951955 2.169051 4.427709 3.916130 4.454218 2.178748 4.790520 1.096171 4.256378 3.432641 5.021332 2.758621 5.608876 2.506110 4.774982 5.010458 5.345075 0.000000 6.915466 8.082607 5.153053 8.295393 4.638107 5.930494 5.612477 6.746069 3.426648 5.380716 5.258606 7.250820 3.918771 4.613890 2.169382 6.112718 2.179169 5.490171 3.432555 4.667504 1.096241 6.150289 2.760458 6.135438 5.013326 4.398192 2.508645 6.916194 4.342080 4.473645 0.000000 8.082208 6.915336 8.294690 5.153378 5.930199 4.638160 5.612294 6.745824 5.380369 3.426639 7.250498 5.258878 4.614448 3.918757 6.112232 2.169381 5.491101 2.179162 4.668770 3.432550 6.150388 1.096244 6.137004 2.760427 4.399106 5.013314 6.915341 2.508669 4.475801 4.342078 6.974799 0.000000 8.840524 9.734463 6.945714 9.401342 6.309073 7.261813 7.216500 8.503741 4.875701 6.315120 7.098199 8.603817 4.621787 5.587928 4.106572 6.556682 2.181325 5.313485 3.437593 5.031079 2.713802 6.089007 1.103862 5.376440 5.579389 5.785459 4.816829 7.372536 3.767366 4.770439 2.502622 6.616494 0.000000 8.909813 9.655852 7.119865 9.179591 6.313714 7.113671 7.158163 8.481615 4.875240 6.070759 7.184620 8.446312 4.120836 5.661380 4.608697 5.932745 2.181273 4.832418 2.732131 5.018922 3.423400 5.327674 1.104166 4.799900 4.835223 6.162769 5.563115 6.603914 2.536998 5.062756 3.744681 5.601997 1.788351 0.000000 8.660116 9.987414 6.366033 10.023264 6.261952 7.644064 7.366657 8.582001 4.844273 6.859736 6.824064 9.044783 4.328041 6.456066 4.354754 6.961959 2.173403 6.207550 3.060460 6.105801 3.098246 6.641560 1.107303 6.401003 5.153890 6.729946 5.195127 7.574633 3.156140 6.103621 3.218720 7.035632 1.780106 1.779973 0.000000 9.733323 8.840697 9.398959 6.947275 7.260386 6.309024 7.215778 8.503167 6.313263 4.875649 8.602186 7.098845 5.586623 4.621645 6.554573 4.106650 5.312219 2.181321 5.030098 3.437440 6.087164 2.713953 5.375849 1.103867 5.784580 5.579205 7.370264 4.816969 4.770196 3.767144 6.614600 2.502915 5.564727 4.648781 6.356511 0.000000 9.654927 8.910036 9.177522 7.121293 7.112364 6.313624 7.157520 8.481162 6.069091 4.875184 8.444813 7.185114 5.660424 4.120651 5.930713 4.608784 4.831532 2.181268 5.018396 2.731905 5.325972 3.423540 4.799849 1.104164 6.162232 4.834969 6.601608 5.563252 5.063021 2.536606 5.600164 3.744908 4.649303 4.306308 5.870558 1.788350 0.000000 9.987126 8.660966 10.021772 6.367983 7.643237 6.262248 7.366489 8.582131 6.858458 4.844354 9.043874 6.825086 6.455416 4.328375 6.960394 4.354571 6.206976 2.173416 6.105510 3.060861 6.640326 3.097923 6.401061 1.107304 6.729692 5.154408 7.572816 5.194857 6.103982 3.156822 7.034281 3.218100 6.357196 5.870542 7.470545 1.780099 1.779983 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2140584 0.1844388 0.1064531</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= 281 281 281 281 281 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 17766 NPrTT= 87278 LenC2= 15076 LenP2D= 46037.</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= 300 RedAO= T EigKep= 7.06D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 276 276 278 280 280 MxSgAt= 38 MxSgA2= 38.</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">-2394.26645778926</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.17832292883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088134860431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.32203904330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143716114471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.15992062066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.162118422648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.61354824188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.453627621222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.62256900508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009020763203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63090072331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008331718232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63150820672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000607483409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63155069798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042491256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63156026542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009567444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63147340275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000086862676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63147886606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005463313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63147487116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003994897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63147953028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004659116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63147969347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63147970386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63147970474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63147970479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.63147970487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-2394.63147970</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.388044021479e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.089747869409e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.489912009707e+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">IVT=      292226 IEndB=      292226 NGot=   939524096 MDV=   939338811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338811 LenY=   939248370</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">Fock matrices will be formed incrementally for  20 cycles.</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">2.68758235e+00 -6.95124687e-03 -2.42667890e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">16 16 16 16 7 7 6 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034212071 0.029195658 -0.007239305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034348145 -0.028982966 0.007251819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009935234 0.008600229 -0.003252983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009886652 -0.008660323 0.003241514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013201295 0.007138881 -0.004551620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013921619 -0.007008177 0.004681712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032999022 -0.000156248 0.000004922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020802977 0.000062650 -0.000003032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004756915 -0.000831463 -0.003514990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001240468 0.001690600 0.003946728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012975121 0.005432813 0.003751735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013042839 -0.005352027 -0.003790963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000907178 -0.001889585 -0.012753636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001244039 0.001746972 0.013759755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007254420 0.002795129 0.011799877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005557854 -0.003575094 -0.013191387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014540478 0.001722923 0.002941661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014699469 -0.001833397 -0.002894229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003748156 -0.003247970 -0.007802030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003463245 0.003327476 0.008128383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006403975 0.000766304 0.006297584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006394135 -0.000885589 -0.006828972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007976108 -0.002048333 0.002458788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007963399 0.002055388 -0.002426522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004130722 -0.001753099 -0.004049403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004198259 0.001762320 0.003980311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005738583 0.000667723 0.002578800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005813485 -0.000600968 -0.002539798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004753904 -0.000621000 -0.003536808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004781310 0.000577402 0.003509781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003052016 0.001997562 0.004869409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003076591 -0.001998795 -0.004795517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002305268 0.002200529 0.005518357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004675824 -0.000833317 -0.004540785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004653554 0.006887651 -0.001281028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002288098 -0.002212844 -0.005519497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004633310 0.000767046 0.004505092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004616498 -0.006904061 0.001286280</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034348145</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009058533</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">-2394.65657436943</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65660285452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028485088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65660092734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001927172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65660324004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002312696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65660329050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65660331352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65660331412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65660331412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65660331420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-2394.65660331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.386438472878e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.082815549324e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.456360542708e+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">IVT=      292226 IEndB=      292226 NGot=   939524096 MDV=   939338811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338811 LenY=   939248370</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">Fock matrices will be formed incrementally for  20 cycles.</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="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string" dictRef="x:label" size="300">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="300">-88.141610 -88.141608 -88.051100 -88.051096 -14.097466 -14.097458 -10.015155 -10.013104 -10.013089 -9.971357 -9.969337 -9.969325 -9.936796 -9.936795 -9.929355 -9.929354 -9.928434 -9.928432 -9.923112 -9.923111 -9.922714 -9.922711 -9.907559 -9.907558 -7.742256 -7.742225 -7.652958 -7.652944 -5.764959 -5.764956 -5.760052 -5.760048 -5.752462 -5.752461 -5.676610 -5.676607 -5.669063 -5.669059 -5.663951 -5.663948 -0.963554 -0.921842 -0.818400 -0.800722 -0.785702 -0.752603 -0.744285 -0.718542 -0.709431 -0.698317 -0.696260 -0.686642 -0.654249 -0.640792 -0.621390 -0.586605 -0.575524 -0.571975 -0.565894 -0.559261 -0.538443 -0.523382 -0.514952 -0.460002 -0.456193 -0.443794 -0.439894 -0.433936 -0.430250 -0.412366 -0.407654 -0.398866 -0.396120 -0.394958 -0.390638 -0.387045 -0.371199 -0.365333 -0.357587 -0.357089 -0.350320 -0.345529 -0.338319 -0.333566 -0.331137 -0.329670 -0.323947 -0.322218 -0.319024 -0.298864 -0.280977 -0.256031 -0.251519 -0.244529 -0.240341 -0.231198 -0.216178 -0.198785 -0.188879 -0.175313 -0.077585 -0.075838 -0.066850 -0.064144 -0.062196 -0.049171 -0.032741 -0.026834 -0.024839 -0.011554 0.039544 0.050563 0.065107 0.066351 0.075195 0.079832 0.081043 0.089291 0.104934 0.113820 0.114569 0.119466 0.124304 0.126507 0.134694 0.135955 0.140423 0.141600 0.144130 0.151611 0.160674 0.165637 0.168467 0.180848 0.186423 0.193445 0.197061 0.199387 0.206064 0.219956 0.227683 0.240095 0.240546 0.245961 0.250631 0.256029 0.257901 0.263029 0.271979 0.280231 0.285947 0.300273 0.301868 0.306394 0.310466 0.311054 0.312956 0.325014 0.326029 0.327210 0.338749 0.343049 0.349392 0.351392 0.353985 0.359188 0.366223 0.371444 0.373374 0.377801 0.387571 0.387935 0.398649 0.399651 0.410187 0.420019 0.422436 0.428077 0.446300 0.450037 0.454729 0.468782 0.476719 0.477103 0.487961 0.492767 0.497215 0.505928 0.509890 0.511269 0.515058 0.519903 0.523351 0.540192 0.565072 0.570623 0.574244 0.590162 0.598284 0.601572 0.606719 0.612947 0.613568 0.618748 0.632713 0.645087 0.658378 0.665646 0.666606 0.693815 0.697628 0.700078 0.721633 0.723928 0.737716 0.742330 0.759667 0.767897 0.783839 0.794163 0.811812 0.815007 0.825069 0.829979 0.875334 0.887541 0.888561 0.909725 0.933039 0.934540 0.954314 0.955564 0.970520 0.974982 0.989205 1.005518 1.012935 1.032020 1.034011 1.038626 1.049181 1.061896 1.066785 1.070146 1.082610 1.100726 1.103880 1.129257 1.171737 1.176487 1.226435 1.235698 1.260071 1.273413 1.358745 1.375912 1.440340 1.482054 1.512260 1.565297 5.065065 5.071333 5.073894 5.104788 5.135430 5.136767 5.163601 5.168793 5.191193 5.196186 5.209649 5.229665 7.306122 7.449418 7.485113 7.550764 22.277663 22.331744 22.355524 22.411615 22.452519 22.503663 22.523216 22.559413 22.569475 22.593486 22.602679 22.637873 22.642896 22.648942 22.675030 22.689141 22.761434 22.774446 31.482315 31.535749 191.536304 191.699402 191.749884 191.832909</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="300">121.095672 121.095939 121.096041 121.096063 22.044783 22.045827 15.955798 15.957331 15.958875 15.952424 15.955203 15.956443 15.956547 15.956562 15.954057 15.954167 15.954144 15.954308 15.954741 15.954765 15.954705 15.955005 15.955877 15.956043 18.393381 18.393306 18.391458 18.391444 17.454650 17.454722 17.460507 17.460628 17.473017 17.473048 17.449910 17.449913 17.463824 17.463824 17.469592 17.469594 1.831133 1.924716 1.661192 1.548583 1.743938 1.967371 1.916270 1.691470 1.791593 1.605579 1.620946 2.175132 1.765657 1.659712 2.130223 1.776117 1.423070 1.474676 1.712545 1.791007 2.087668 1.398516 1.346931 1.438264 1.239239 1.291746 1.509201 1.696209 1.464366 1.269909 1.351794 1.442214 1.178987 1.181476 0.943391 0.938717 1.278785 1.929859 1.368207 1.834619 1.471367 1.422888 1.909053 1.536384 1.695339 1.708712 1.185927 1.327524 1.350793 1.635216 1.361284 1.764385 1.119059 1.437169 1.196590 1.320220 1.848329 1.875869 1.938322 1.929645 1.876272 1.898433 1.657241 1.395351 1.759469 1.451814 2.147986 2.062187 2.701659 1.983462 2.503685 2.158458 1.566969 1.278056 2.057915 1.221397 1.758841 1.269688 1.824099 1.225020 1.093972 1.373946 1.146472 1.580522 1.186626 1.448560 1.070040 1.532791 1.217972 1.303410 1.906465 1.399376 0.859952 1.390497 1.282016 1.850771 1.287369 1.191035 1.309154 1.831060 1.662305 1.783037 1.450582 1.118163 1.084712 1.649390 1.451252 1.584685 1.487859 1.411489 1.417053 1.855902 1.573165 1.674437 1.881959 1.941761 1.724513 1.478331 1.674809 1.829840 2.078912 2.213957 1.836263 1.730190 1.391659 1.754718 1.859397 2.326919 2.006263 1.710529 2.073537 2.016868 1.904131 2.271334 1.864464 2.503683 1.957592 2.264534 2.458425 1.919831 1.819021 2.400599 1.975754 2.250178 2.359915 2.007710 2.201477 2.094717 2.061599 2.019242 2.587220 2.529280 2.568426 1.901001 2.607853 2.644794 2.471074 2.698818 2.365193 2.897508 3.196994 2.614651 2.855220 2.582831 2.851985 2.528852 2.315977 2.336898 2.284458 1.965360 2.749145 2.357919 2.392384 2.389725 2.222787 2.532661 2.580912 2.360635 2.459321 2.691912 2.516998 2.561596 2.823384 2.432068 3.105011 3.088167 2.723311 2.873459 3.005437 2.900391 3.020844 3.019727 2.983605 2.863709 3.054977 2.843319 3.084212 3.078125 3.090418 2.805698 2.847103 2.702119 2.770875 2.593440 2.927059 2.726381 2.935908 3.051964 2.623980 2.509350 2.729024 2.748029 2.565739 2.586414 2.825859 2.755498 3.566997 3.038835 3.502255 4.399967 13.890223 13.837972 13.832013 13.881526 13.853196 13.852430 13.875513 13.872973 13.886437 13.893575 13.875921 13.885962 29.694800 29.770385 29.805527 29.871747 57.404040 57.405222 57.401779 57.394492 57.394320 57.412160 57.408574 57.408732 57.408633 57.402243 57.401478 57.384815 57.384208 57.403144 57.397156 57.396561 57.383674 57.383933 80.072211 80.069120 495.077629 495.215222 495.314417 495.448467</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.386438472878D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8844.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T08:38:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S S S N N C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.456736 0.456537 0.107528 0.107345 -0.255856 -0.256813 0.775668 -0.902685 0.474041 0.477596 -0.610765 -0.610668 -0.345352 -0.346928 -0.348296 -0.349798 0.477951 0.477884 -0.384382 -0.384361 -0.396317 -0.396573 -0.811616 -0.811733 0.252178 0.253006 0.261131 0.261898 0.242337 0.242426 0.245468 0.245521 0.225760 0.225180 0.247557 0.225745 0.225129 0.247518</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-14.09746 -10.01516 -10.01310 -10.01309 -9.97136 -9.96934 -9.96933 -9.93680 -9.93679 -9.92936 -9.92935 -9.92843 -9.92843 -9.92311 -9.92311 -9.92271 -9.92271 -9.90756 -9.90756 -7.74226 -7.74223 -7.65296 -7.65294 -5.76496 -5.76496 -5.76005 -5.76005 -5.75246 -5.75246 -5.67661 -5.67661 -5.66906 -5.66906 -5.66395 -5.66395 -0.96355 -0.92184 -0.81840 -0.80072 -0.78570 -0.75260 -0.74428 -0.71854 -0.70943 -0.69832 -0.69626 -0.68664 -0.65425 -0.64079 -0.62139 -0.58660 -0.57552 -0.57198 -0.56589 -0.55926 -0.53844 -0.52338 -0.51495 -0.46000 -0.45619 -0.44379 -0.43989 -0.43394 -0.43025 -0.41237 -0.40765 -0.39887 -0.39612 -0.39496 -0.39064 -0.38704 -0.37120 -0.36533 -0.35759 -0.35709 -0.35032 -0.34553 -0.33832 -0.33357 -0.33114 -0.32967 -0.32395 -0.32222 -0.31902 -0.29886 -0.28098 -0.25603 -0.25152 -0.24453 -0.24034 -0.23120 -0.21618 -0.19879 -0.18888 -0.17531</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.07759 -0.07584 -0.06685 -0.06414 -0.06220 -0.04917 -0.03274 -0.02683 -0.02484 -0.01155 0.03954 0.05056 0.06511 0.06635 0.07519 0.07983 0.08104 0.08929 0.10493 0.11382 0.11457 0.11947 0.12430 0.12651 0.13469 0.13596 0.14042 0.14160 0.14413 0.15161 0.16067 0.16564 0.16847 0.18085 0.18642 0.19344 0.19706 0.19939 0.20606 0.21996 0.22768 0.24010 0.24055 0.24596 0.25063 0.25603 0.25790 0.26303 0.27198 0.28023 0.28595 0.30027 0.30187 0.30639 0.31047 0.31105 0.31296 0.32501 0.32603 0.32721 0.33875 0.34305 0.34939 0.35139 0.35398 0.35919 0.36622 0.37144 0.37337 0.37780 0.38757 0.38794 0.39865 0.39965 0.41019 0.42002 0.42244 0.42808 0.44630 0.45004 0.45473 0.46878 0.47672 0.47710 0.48796 0.49277 0.49722 0.50593 0.50989 0.51127 0.51506 0.51990 0.52335 0.54019 0.56507 0.57062 0.57424 0.59016 0.59828 0.60157 0.60672 0.61295 0.61357 0.61875 0.63271 0.64509 0.65838 0.66565 0.66661 0.69382 0.69763 0.70008 0.72163 0.72393 0.73772 0.74233 0.75967 0.76790 0.78384 0.79416 0.81181 0.81501 0.82507 0.82998 0.87533 0.88754 0.88856 0.90973 0.93304 0.93454 0.95431 0.95556 0.97052 0.97498 0.98921 1.00552 1.01294 1.03202 1.03401 1.03863 1.04918 1.06190 1.06678 1.07015 1.08261 1.10073 1.10388 1.12926 1.17174 1.17649 1.22643 1.23570 1.26007 1.27341 1.35875 1.37591 1.44034 1.48205 1.51226 1.56530 5.06507 5.07133 5.07389 5.10479 5.13543 5.13677 5.16360 5.16879 5.19119 5.19619 5.20965 5.22967 7.30612 7.44942 7.48511 7.55076 22.27766 22.33174 22.35552 22.41161 22.45252 22.50366 22.52322 22.55941 22.56948 22.59349 22.60268 22.63787 22.64290 22.64894 22.67503 22.68914 22.76143 22.77445 31.48232 31.53575 191.53630 191.69940 191.74988 191.83291</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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               </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S S S N N C C 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 H H H H</array>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.75199329e+00 -7.90337067e-03 -4.79531530e-04</array>
                  </module>
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               <property dictRef="cc:multipole">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.682E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.7689789,-19.6183713,9.8493924,-0.0874668,0.0117482,3.5453304</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H14N2S4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.7519933 -0.0079034 -0.0004795</array>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000212078 -0.000197929 0.000016054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000039974 0.000030708 0.000021816</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.7" size="3">0.000078375 -0.000001158 -0.000002898</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14N2S4/c1-11-3-7-13(8-4-11)19-15-16(23-17(19)21)24-18(22)20(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38SSS1S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s2s7;s5;s6;s1s3s5;s2s4s6;s9;s10;s9;s10;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178685</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H14N2S4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.0652"
                        y3="1.66857"
                        z3="-0.02467"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.07566"
                        y3="-1.64297"
                        z3="0.02471"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.01153"
                        y3="4.01558"
                        z3="-0.07413"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-2.03703"
                        y3="-4.00295"
                        z3="0.07417"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.42232"
                        y3="1.29035"
                        z3="-0.01174"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.43045"
                        y3="-1.28147"
                        z3="0.01234"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0126"
                        y3="0.00629"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.3898"
                        y3="0.01065"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00478"
                        y3="1.57951"
                        z3="0.03385"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00518"
                        y3="-1.57953"
                        z3="-0.03348"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.33982"
                        y3="2.3648"
                        z3="-0.03502"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35475"
                        y3="-2.35008"
                        z3="0.03573"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.78046"
                        y3="1.50554"
                        z3="-1.1405"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.77135"
                        y3="-1.50939"
                        z3="1.14054"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.57871"
                        y3="2.00411"
                        z3="1.2504"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.56588"
                        y3="-2.00795"
                        z3="-1.25006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.75581"
                        y3="2.25876"
                        z3="0.12697"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.74194"
                        y3="-2.27431"
                        z3="-0.1273"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.15054"
                        y3="1.83569"
                        z3="-1.08479"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.13952"
                        y3="-1.84729"
                        z3="1.08448"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.94759"
                        y3="2.33665"
                        z3="1.29138"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.93286"
                        y3="-2.3482"
                        z3="-1.29137"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.22107"
                        y3="2.65347"
                        z3="0.16774"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.20498"
                        y3="-2.67711"
                        z3="-0.16849"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.31687"
                        y3="1.20109"
                        z3="-2.08438"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.30985"
                        y3="-1.20172"
                        z3="2.0844"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.04534"
                        y3="2.08697"
                        z3="2.14582"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.05895"
                        y3="-2.0876"
                        z3="-2.14523"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.75595"
                        y3="1.76999"
                        z3="-1.99624"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.74565"
                        y3="-1.7845"
                        z3="1.99567"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.39323"
                        y3="2.66875"
                        z3="2.23629"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.37629"
                        y3="-2.68322"
                        z3="-2.23629"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.65329"
                        y3="2.50988"
                        z3="1.17326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.82005"
                        y3="2.06778"
                        z3="-0.55154"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.34769"
                        y3="3.72187"
                        z3="-0.0942"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.63779"
                        y3="-2.53553"
                        z3="-1.17405"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.80733"
                        y3="-2.09501"
                        z3="0.55089"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.32575"
                        y3="-3.7463"
                        z3="0.0930"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14 N 2 S 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.4659999999997</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/C18H14N2S4/c1-11-3-7-13(8-4-11)19-15-16(23-17(19)21)24-18(22)20(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38SSS1S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s2s7;s5;s6;s1s3s5;s2s4s6;s9;s10;s9;s10;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/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-28538.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=000178685-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178685</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 32 32 32 14 14 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 2 2 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000225 0.000059 0.110351 0.027142</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.395728e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2590.6998546488</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.065203"
                                 y3="1.668567"
                                 z3="-0.02467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.07566"
                                 y3="-1.642971"
                                 z3="0.024714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.011534"
                                 y3="4.015585"
                                 z3="-0.074128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.037031"
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                                 y3="1.290351"
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                                 x3="-3.389799"
                                 y3="0.010651"
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                                 id="a10"
                                 x3="-0.005175"
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.339816"
                                 y3="2.3648"
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                           <atom elementType="C"
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                                 x3="-2.35475"
                                 y3="-2.350077"
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                                 id="a13"
                                 x3="0.780462"
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                                 y3="-1.509386"
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                                 id="a15"
                                 x3="0.578707"
                                 y3="2.004111"
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                                 id="a16"
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                                 y3="-2.007947"
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                           <atom elementType="C"
                                 id="a17"
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                                 y3="2.258759"
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                           <atom elementType="C"
                                 id="a18"
                                 x3="2.74194"
                                 y3="-2.274308"
                                 z3="-0.127303">
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                           <atom elementType="C"
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                                 x3="2.150538"
                                 y3="1.835685"
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                                 id="a20"
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                                 y3="-1.847286"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="1.947594"
                                 y3="2.336647"
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                           <atom elementType="C"
                                 id="a22"
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                                 y3="-2.348195"
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                                 y3="2.653472"
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                           <atom elementType="H"
                                 id="a33"
                                 x3="4.653285"
                                 y3="2.509877"
                                 z3="1.173259">
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                           <atom elementType="H"
                                 id="a34"
                                 x3="4.820055"
                                 y3="2.06778"
                                 z3="-0.551541">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.347688"
                                 y3="3.72187"
                                 z3="-0.094203">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.637791"
                                 y3="-2.535527"
                                 z3="-1.174048">
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                                 id="a37"
                                 x3="4.807332"
                                 y3="-2.095006"
                                 z3="0.550885">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.32575"
                                 y3="-3.746296"
                                 z3="0.093004">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 N 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.4659999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14N2S4/c1-11-3-7-13(8-4-11)19-15-16(23-17(19)21)24-18(22)20(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38SSS1S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s2s7;s5;s6;s1s3s5;s2s4s6;s9;s10;s9;s10;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.898931 7.101755 7.781760 5.611391 5.554847 4.650424 5.461644 6.696905 4.762103 3.424396 6.870392 5.493204 4.951955 2.169051 4.427709 3.916131 4.454218 2.178749 4.790521 1.096171 4.256377 3.432641 5.021333 2.758621 5.608876 2.506111 4.774982 5.010458 5.345075 0.000000 6.915466 8.082608 5.153052 8.295393 4.638107 5.930494 5.612477 6.746069 3.426647 5.380716 5.258606 7.250820 3.918770 4.613890 2.169382 6.112718 2.179168 5.490171 3.432555 4.667504 1.096240 6.150289 2.760458 6.135438 5.013326 4.398192 2.508644 6.916193 4.342080 4.473644 0.000000 8.082208 6.915336 8.294689 5.153377 5.930198 4.638159 5.612293 6.745823 5.380369 3.426639 7.250498 5.258877 4.614447 3.918757 6.112231 2.169380 5.491101 2.179162 4.668769 3.432550 6.150388 1.096244 6.137004 2.760427 4.399105 5.013314 6.915341 2.508668 4.475801 4.342078 6.974799 0.000000 8.840524 9.734464 6.945714 9.401342 6.309074 7.261814 7.216500 8.503742 4.875700 6.315120 7.098199 8.603817 4.621787 5.587928 4.106572 6.556682 2.181325 5.313485 3.437593 5.031079 2.713803 6.089006 1.103862 5.376441 5.579389 5.785460 4.816829 7.372536 3.767366 4.770439 2.502622 6.616494 0.000000 8.909813 9.655853 7.119865 9.179591 6.313714 7.113671 7.158164 8.481615 4.875240 6.070760 7.184621 8.446312 4.120836 5.661380 4.608696 5.932746 2.181273 4.832418 2.732131 5.018922 3.423400 5.327674 1.104165 4.799900 4.835224 6.162770 5.563115 6.603914 2.536999 5.062756 3.744681 5.601997 1.788350 0.000000 8.660117 9.987415 6.366033 10.023264 6.261952 7.644064 7.366657 8.582001 4.844272 6.859736 6.824064 9.044783 4.328041 6.456066 4.354753 6.961959 2.173403 6.207550 3.060460 6.105800 3.098246 6.641560 1.107303 6.401003 5.153890 6.729946 5.195126 7.574633 3.156141 6.103621 3.218720 7.035632 1.780106 1.779973 0.000000 9.733323 8.840697 9.398958 6.947274 7.260386 6.309023 7.215778 8.503167 6.313263 4.875649 8.602186 7.098844 5.586623 4.621645 6.554573 4.106649 5.312220 2.181321 5.030098 3.437440 6.087164 2.713952 5.375849 1.103868 5.784580 5.579205 7.370264 4.816968 4.770196 3.767144 6.614600 2.502915 5.564727 4.648782 6.356512 0.000000 9.654927 8.910036 9.177521 7.121293 7.112364 6.313623 7.157520 8.481162 6.069091 4.875184 8.444813 7.185114 5.660424 4.120651 5.930713 4.608784 4.831532 2.181269 5.018397 2.731905 5.325972 3.423540 4.799849 1.104164 6.162232 4.834969 6.601608 5.563252 5.063022 2.536606 5.600164 3.744908 4.649304 4.306308 5.870559 1.788350 0.000000 9.987126 8.660966 10.021771 6.367983 7.643236 6.262248 7.366489 8.582131 6.858457 4.844355 9.043874 6.825085 6.455416 4.328374 6.960394 4.354572 6.206975 2.173416 6.105510 3.060860 6.640325 3.097923 6.401060 1.107304 6.729692 5.154408 7.572816 5.194857 6.103982 3.156822 7.034281 3.218101 6.357195 5.870541 7.470544 1.780099 1.779982 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H14N2S4</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="3.62674"
                                 y3="-1.657073"
                                 z3="-0.074877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.629608"
                                 y3="1.651477"
                                 z3="0.074545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="1.578455"
                                 y3="-4.006225"
                                 z3="-0.195328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="1.585576"
                                 y3="4.004205"
                                 z3="0.195187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.982994"
                                 y3="-1.285477"
                                 z3="-0.050655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.985237"
                                 y3="1.284456"
                                 z3="0.051128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.570329"
                                 y3="-0.001019"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.947538"
                                 y3="-0.002214"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.443435"
                                 y3="-1.579146"
                                 z3="-0.013894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.440722"
                                 y3="1.580498"
                                 z3="0.014263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.902953"
                                 y3="-2.356627"
                                 z3="-0.106337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.907082"
                                 y3="2.353981"
                                 z3="0.106841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.219309"
                                 y3="-1.471512"
                                 z3="-1.185503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.217063"
                                 y3="1.47313"
                                 z3="1.185586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.016362"
                                 y3="-2.041631"
                                 z3="1.189249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.012784"
                                 y3="2.044166"
                                 z3="-1.188844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.192901"
                                 y3="-2.267207"
                                 z3="0.058533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.189424"
                                 y3="2.271493"
                                 z3="-0.058656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.588624"
                                 y3="-1.806326"
                                 z3="-1.139859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.586004"
                                 y3="1.809433"
                                 z3="1.139704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.384482"
                                 y3="-2.37839"
                                 z3="1.220092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.380535"
                                 y3="2.382374"
                                 z3="-1.21992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.657246"
                                 y3="-2.666328"
                                 z3="0.08728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.653381"
                                 y3="2.672003"
                                 z3="-0.087724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.756438"
                                 y3="-1.13762"
                                 z3="-2.11973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.754839"
                                 y3="1.138147"
                                 z3="2.119741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.392104"
                                 y3="-2.15008"
                                 z3="2.081788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.388159"
                                 y3="2.152261"
                                 z3="-2.081169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.194206"
                                 y3="-1.714505"
                                 z3="-2.048943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.191964"
                                 y3="1.717752"
                                 z3="2.048548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.829337"
                                 y3="-2.739912"
                                 z3="2.154516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.824753"
                                 y3="2.744777"
                                 z3="-2.15431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.089772"
                                 y3="-2.554172"
                                 z3="1.096663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.257591"
                                 y3="-2.060544"
                                 z3="-0.6140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.781424"
                                 y3="-3.726611"
                                 z3="-0.206827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.085891"
                                 y3="2.559876"
                                 z3="-1.097122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.254386"
                                 y3="2.067049"
                                 z3="0.613704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.7766"
                                 y3="3.732519"
                                 z3="0.20595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 N 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.4659999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14N2S4/c1-11-3-7-13(8-4-11)19-15-16(23-17(19)21)24-18(22)20(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38SSS1S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s2s7;s5;s6;s1s3s5;s2s4s6;s9;s10;s9;s10;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2140584 0.1844388 0.1064531</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= 17766 NPrTT= 87278 LenC2= 15076 LenP2D= 46037.</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= 300 RedAO= T EigKep= 7.06D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 280 280 280 280 280 MxSgAt= 38 MxSgA2= 38.</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">-2394.31379213651</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.12127822833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.192513908182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.34927425430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227996025973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.15110926786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.198164986439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.64288479306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.491775525194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.64984809145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006963298392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65551539500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005667303549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65631322521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000797830216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65639936598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086140770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65641753960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018173614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65658742674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169887142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65659365778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006231038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65658888361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004774171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65659466223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005778618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65659491114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65659492356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65659492409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65659492426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2394.65659492434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-2394.65659492</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.386438438199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.082815562215e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.456360734379e+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">IVT=      292714 IEndB=      292714 NGot=   939524096 MDV=   939338323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338323 LenY=   939247882</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">Fock matrices will be formed incrementally for  20 cycles.</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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523412 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.16D+03 2.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 4.29D+02 6.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 5.23D+00 3.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.99D-02 2.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 9.95D-06 3.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.21D-09 2.60D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.13D-13 5.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 2.00D-14 1.00D-09 XBig12= 1.38D-15 2.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 583 with 117 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 277.73 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">328.473 0.046 334.093 -0.006 -5.509 170.625</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">641.628 0.206 756.469 -0.027 -21.386 370.593</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">PT6933.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T09:08:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-88.14160 -88.14160 -88.05110 -88.05109 -14.09746 -14.09745 -10.01515 -10.01310 -10.01309 -9.97136 -9.96934 -9.96933 -9.93680 -9.93680 -9.92936 -9.92936 -9.92844 -9.92843 -9.92312 -9.92311 -9.92272 -9.92271 -9.90756 -9.90756 -7.74225 -7.74222 -7.65295 -7.65294 -5.76495 -5.76495 -5.76005 -5.76004 -5.75246 -5.75246 -5.67661 -5.67660 -5.66906 -5.66906 -5.66395 -5.66395 -0.96355 -0.92184 -0.81840 -0.80072 -0.78570 -0.75260 -0.74428 -0.71854 -0.70943 -0.69832 -0.69626 -0.68664 -0.65425 -0.64079 -0.62139 -0.58660 -0.57552 -0.57198 -0.56589 -0.55926 -0.53844 -0.52338 -0.51495 -0.46000 -0.45619 -0.44379 -0.43989 -0.43393 -0.43025 -0.41236 -0.40765 -0.39887 -0.39612 -0.39496 -0.39064 -0.38705 -0.37120 -0.36533 -0.35759 -0.35709 -0.35032 -0.34553 -0.33832 -0.33357 -0.33114 -0.32967 -0.32395 -0.32222 -0.31902 -0.29886 -0.28098 -0.25603 -0.25152 -0.24453 -0.24034 -0.23120 -0.21618 -0.19878 -0.18888 -0.17531</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.07758 -0.07584 -0.06685 -0.06415 -0.06220 -0.04917 -0.03274 -0.02683 -0.02484 -0.01156 0.03955 0.05056 0.06510 0.06634 0.07519 0.07983 0.08104 0.08929 0.10494 0.11381 0.11457 0.11946 0.12430 0.12650 0.13469 0.13595 0.14042 0.14160 0.14413 0.15161 0.16067 0.16564 0.16846 0.18085 0.18642 0.19344 0.19705 0.19939 0.20606 0.21995 0.22768 0.24009 0.24054 0.24596 0.25063 0.25601 0.25789 0.26303 0.27197 0.28021 0.28593 0.30027 0.30186 0.30640 0.31045 0.31105 0.31296 0.32502 0.32603 0.32721 0.33874 0.34305 0.34937 0.35138 0.35398 0.35919 0.36622 0.37143 0.37337 0.37779 0.38756 0.38793 0.39865 0.39964 0.41019 0.42002 0.42243 0.42808 0.44630 0.45004 0.45472 0.46878 0.47671 0.47710 0.48796 0.49277 0.49721 0.50595 0.50988 0.51127 0.51505 0.51991 0.52336 0.54019 0.56507 0.57062 0.57424 0.59017 0.59829 0.60158 0.60672 0.61295 0.61357 0.61875 0.63271 0.64509 0.65838 0.66565 0.66660 0.69381 0.69763 0.70007 0.72162 0.72392 0.73771 0.74233 0.75967 0.76789 0.78383 0.79417 0.81180 0.81501 0.82507 0.82998 0.87533 0.88754 0.88856 0.90972 0.93303 0.93455 0.95431 0.95556 0.97052 0.97498 0.98920 1.00548 1.01292 1.03202 1.03401 1.03863 1.04918 1.06189 1.06679 1.07014 1.08262 1.10073 1.10388 1.12925 1.17172 1.17648 1.22643 1.23570 1.26007 1.27341 1.35875 1.37591 1.44033 1.48205 1.51226 1.56530 5.06507 5.07134 5.07390 5.10479 5.13542 5.13676 5.16360 5.16879 5.19120 5.19619 5.20965 5.22967 7.30612 7.44942 7.48512 7.55076 22.27766 22.33174 22.35553 22.41162 22.45252 22.50366 22.52321 22.55941 22.56947 22.59348 22.60268 22.63787 22.64289 22.64894 22.67503 22.68914 22.76143 22.77444 31.48232 31.53575 191.53631 191.69941 191.74989 191.83291</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">S S S S N N C C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.364206 0.364241 0.103655 0.103654 -0.249109 -0.249141 0.750958 -0.797993 0.451370 0.451412 -0.568367 -0.568390 -0.328531 -0.328556 -0.326562 -0.326545 0.451736 0.451734 -0.363937 -0.364005 -0.376321 -0.376236 -0.807669 -0.807669 0.245036 0.245039 0.261735 0.261735 0.233000 0.233004 0.235310 0.235306 0.226065 0.226755 0.245131 0.226066 0.226753 0.245128</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S S S N N C C 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="24">0.364206 0.364241 0.103655 0.103654 -0.249109 -0.249141 0.750958 -0.797993 0.451370 0.451412 -0.568367 -0.568390 -0.083496 -0.083517 -0.064827 -0.064809 0.451736 0.451734 -0.130937 -0.131001 -0.141011 -0.140929 -0.109718 -0.109722</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.75208322e+00 1.58349117e-03 -3.78184411e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.28473315e+02 4.57325951e-02 3.34093072e+02 -6.36651234e-03 -5.50856817e+00 1.70624685e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3357 -2.5944 0.0017 0.0024 0.0024 7.2832 8.4777 34.0755 37.0334</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14N2S4/c1-11-3-7-13(8-4-11)19-15-16(23-17(19)21)24-18(22)20(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
