<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.1843"
                        y3="-0.0102"
                        z3="-0.7740"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.5248"
                        y3="-0.6065"
                        z3="-0.4230"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.7804"
                        y3="-0.3540"
                        z3="-0.2094"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2012"
                        y3="0.9843"
                        z3="-0.0453"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.9681"
                        y3="-2.0024"
                        z3="-0.5950"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4533"
                        y3="0.3570"
                        z3="-0.4887"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7068"
                        y3="-1.3999"
                        z3="-0.1507"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2392"
                        y3="2.0014"
                        z3="-0.1120"/>
                  <atom elementType="C" id="a9" x3="2.5626" y3="1.2438" z3="0.1775"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0968"
                        y3="1.6865"
                        z3="-0.3351"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.4821"
                        y3="0.1943"
                        z3="0.2346"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.0552"
                        y3="-1.1231"
                        z3="0.0711"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3296"
                        y3="-2.5870"
                        z3="0.7558"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.9262"
                        y3="0.4831"
                        z3="0.4734"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.9470"
                        y3="0.6688"
                        z3="0.7242"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.4498"
                        y3="0.4640"
                        z3="0.6966"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.8134"
                        y3="-2.0610"
                        z3="-1.2849"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.2203"
                        y3="-2.5955"
                        z3="-1.1250"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.4606"
                        y3="-2.4511"
                        z3="-0.2310"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.5254"
                        y3="3.0439"
                        z3="0.0067"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.9053"
                        y3="2.2685"
                        z3="0.3086"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8223"
                        y3="2.4922"
                        z3="-0.3954"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.7651"
                        y3="-1.9446"
                        z3="0.1244"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.4687"
                        y3="-2.6008"
                        z3="1.4313"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.6774"
                        y3="-3.6181"
                        z3="0.6369"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.1228"
                        y3="-2.0213"
                        z3="1.2521"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1301"
                        y3="0.5141"
                        z3="1.5483"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.5643"
                        y3="-0.2817"
                        z3="0.0178"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.2140"
                        y3="1.4436"
                        z3="0.0326"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.5213"
                        y3="0.1731"
                        z3="1.6026"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.7354"
                        y3="1.7393"
                        z3="0.8017"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.9094"
                        y3="0.9722"
                        z3="-0.1579"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.7098"
                        y3="-0.5991"
                        z3="0.6513"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.8990"
                        y3="0.8754"
                        z3="1.6068"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.22149999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18NS/c1-4-15-13-8-6-11(3)10-12(13)7-9-14(15)16-5-2/h6-10H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,14,5,15,12,8,7,10,9,11,4,3,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34SNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s4;s6s8;s9;s7s11;s5;s11;s1;s15;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/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-1270.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=000092715.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000092715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">32 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 15 3 5 6 4 7 8 9 13 17 18 10 12 19 10 20 11 21 22 12 14 23 24 25 26 27 28 29 16 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7924 1.8131 1.3465 1.4747 1.3397 1.4125 1.3984 1.4016 1.4037 1.5156 1.0927 1.0917 1.385 1.3943 1.0826 1.3906 1.0876 1.3965 1.0884 1.0859 1.3945 1.4919 1.087 1.0944 1.0947 1.0934 1.0945 1.0953 1.0953 1.5169 1.0948 1.094 1.0953 1.0954 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">6 3 3 5 2 2 4 3 3 8 2 2 2 13 13 17 1 1 2 3 3 12 4 4 10 4 4 11 6 6 8 9 9 12 7 7 11 5 5 5 24 24 25 11 11 11 27 27 28 1 1 1 16 16 30 15 15 15 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 2 2 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">15 5 6 6 4 7 7 8 9 9 13 17 18 17 18 18 2 10 10 12 19 19 10 20 20 11 21 21 8 22 22 12 14 14 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">101.4203 119.171 123.0074 117.8215 119.0064 120.5686 120.425 118.527 118.8516 122.6214 109.4426 110.9139 111.4054 110.9481 112.7372 101.2005 121.9924 117.5741 120.4335 119.9249 124.9207 115.1184 120.1802 120.6504 119.1692 120.4076 119.9033 119.689 118.8455 122.2834 118.8664 120.2403 119.8938 119.8658 120.1507 119.2972 120.5495 111.5528 110.017 112.211 107.7648 107.2796 107.8275 110.0596 111.2331 111.0798 108.6482 108.7505 106.9683 110.5572 109.2604 110.0986 109.7972 108.967 108.1209 111.5464 111.5266 109.9067 108.5693 107.5761 107.5528</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">15 15 6 6 6 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 7 7 2 2 4 4 3 3 9 9 3 3 8 8 2 2 2 17 17 17 18 18 18 1 1 2 2 3 3 19 19 4 4 20 20 4 4 21 21 9 9 14 14 9 9 9 12 12 12 1 1 1 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 6 15 15 15 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">2 10 16 30 31 4 7 4 7 13 17 18 13 17 18 1 10 1 10 8 9 8 9 12 19 12 19 10 20 10 20 11 21 11 21 24 25 26 24 25 26 24 25 26 8 22 8 22 11 23 11 23 6 22 6 22 12 14 12 14 7 23 7 23 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">119.9835 -59.9945 179.9986 -59.0565 59.5432 179.992 -0.0042 0.0182 -179.978 89.9938 -147.2697 -35.3597 -90.0311 32.7054 144.6154 -179.9843 -0.007 0.0417 -179.981 -0.0199 179.9864 179.9764 -0.0174 179.9963 -2.2987 0.0002 177.7052 0.011 -179.8237 -179.9955 0.1698 0.0314 -179.8567 -179.9621 0.1499 -61.4755 178.9845 58.938 175.8084 56.2684 -63.7781 63.1058 -56.4342 -176.4807 179.9758 -0.8193 -0.0025 179.2024 0.0034 179.4136 -177.9184 1.4918 0.0 -179.2324 179.8372 0.6048 -0.0283 -179.9374 179.86 -0.0491 0.0106 -179.3922 179.9197 0.5169 87.9299 -151.6011 -32.5676 -91.9795 28.4896 147.523 -60.9155 60.6716 179.8572 178.4592 -59.9537 59.2319 60.2136 -178.1993 -59.0137</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">185</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 46142 LenC2= 8447 LenP2D= 27353.</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= 204 RedAO= T EigKep= 4.84D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 16 out of a maximum of 185</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="96">0.00041 0.00384 0.00496 0.00557 0.00725 0.01354 0.01486 0.01656 0.01835 0.02048 0.02059 0.02089 0.02115 0.02142 0.02143 0.02164 0.02171 0.02210 0.02247 0.02318 0.02548 0.04303 0.05099 0.05425 0.05458 0.05517 0.05798 0.05861 0.05889 0.07089 0.07346 0.09609 0.10864 0.12782 0.13410 0.15177 0.15747 0.15911 0.15995 0.16000 0.16000 0.16004 0.16006 0.16023 0.16025 0.16047 0.16089 0.16170 0.16272 0.19425 0.21495 0.22346 0.22431 0.22655 0.23262 0.24198 0.24713 0.24958 0.25205 0.26056 0.26472 0.30577 0.30884 0.32936 0.33724 0.34156 0.34193 0.34210 0.34218 0.34247 0.34279 0.34298 0.34361 0.34398 0.34425 0.34498 0.34744 0.34838 0.35034 0.35117 0.35194 0.35314 0.35617 0.36392 0.40510 0.42555 0.43224 0.44291 0.45117 0.46017 0.46061 0.47163 0.48264 0.50302 0.54833 0.61085</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.03374993D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00107043 0.00000159 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000155 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">3.41565 3.61965 2.67897 2.84687 2.60865 2.72488 2.69122 2.70138 2.69996 2.91080 2.08426 2.07959 2.69214 2.64518 2.06223 2.62581 2.06932 2.64766 2.07095 2.05942 2.71002 2.85855 2.07115 2.08482 2.08567 2.08437 2.08923 2.08933 2.08213 2.89791 2.08233 2.08233 2.08439 2.08483 2.08768 1.81236 2.07415 2.11848 2.09027 2.07959 2.13245 2.07115 2.06784 2.09075 2.12456 1.96311 1.87627 1.87739 1.93231 1.95385 1.85575 2.05639 2.13580 2.09098 2.09137 2.12538 2.06636 2.10654 2.08456 2.09202 2.12303 2.06464 2.09551 2.10179 2.08420 2.09719 2.05020 2.13364 2.09933 2.13969 2.07072 2.07277 1.95357 1.90341 1.94511 1.88621 1.89267 1.88059 1.93869 1.93788 1.95355 1.86491 1.88286 1.88237 1.86620 1.87791 1.87672 1.94921 1.95262 1.93668 1.95492 1.95512 1.89461 1.89936 1.87946 1.87727 -3.03985 0.10891 3.08347 -1.10344 0.98380 3.11389 -0.02901 -0.05337 3.08692 1.50672 -2.64491 -0.65275 -1.60963 0.52192 2.51409 -3.09052 0.04409 0.02517 -3.12340 0.02636 -3.12391 -3.11398 0.01894 3.12557 -0.02929 -0.01733 3.11100 0.00875 3.13779 -3.12399 0.00505 -0.00658 3.13712 3.12604 -0.01344 -1.05720 3.13979 1.06579 3.12647 1.04028 -1.03372 1.05912 -1.02707 -3.10107 3.12664 -0.01316 -0.00764 3.13575 0.00342 3.14010 -3.12535 0.01133 -0.01856 3.12122 3.13564 -0.00776 -0.00729 3.13938 3.13216 -0.00436 0.00905 -3.12762 -3.13751 0.00900 2.10819 -2.10233 0.00234 -1.02819 1.04448 -3.13404 -1.07665 1.06329 3.13362 -3.12661 -0.98666 1.08366 0.97375 3.11370 -1.09916</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">0.00000 -0.00005 0.00005 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">-0.00008 -0.00023 0.00008 -0.00005 0.00013 0.00008 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00007 0.00001 0.00004 0.00000 0.00001 -0.00006 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00003 0.00005 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00012 0.00003 -0.00001 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00004 0.00008 0.00004 -0.00012 -0.00004 0.00004 0.00001 -0.00005 0.00001 0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00009 0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00006 0.00002 -0.00010 0.00002 0.00006 0.00001 0.00001 0.00002 -0.00006 -0.00001 -0.00001 -0.00004 0.00007 0.00006 0.00008 0.00005 0.00006 -0.00008 -0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00049 0.00070 -0.00040 -0.00043 -0.00043 0.00047 0.00057 0.00014 0.00024 -0.00021 -0.00013 -0.00012 0.00011 0.00019 0.00021 0.00008 -0.00013 -0.00025 -0.00046 -0.00006 0.00010 -0.00016 0.00000 -0.00017 0.00007 -0.00007 0.00017 -0.00003 -0.00004 -0.00020 -0.00020 0.00001 -0.00003 0.00017 0.00013 0.00010 0.00014 0.00008 0.00002 0.00006 0.00000 0.00012 0.00016 0.00010 -0.00019 -0.00019 0.00003 0.00003 0.00012 0.00020 -0.00011 -0.00003 0.00005 0.00005 0.00005 0.00005 0.00004 0.00013 0.00008 0.00018 -0.00011 -0.00018 -0.00020 -0.00028 0.00273 0.00263 0.00270 0.00283 0.00273 0.00279 0.00025 0.00025 0.00023 0.00019 0.00019 0.00017 0.00034 0.00034 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">0.00004 -0.00010 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00006 0.00000 0.00010 -0.00005 0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00007 0.00006 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00012 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00006 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00004 -0.00017 -0.00006 0.00001 0.00002 0.00002 0.00022 0.00015 0.00014 0.00007 0.00000 -0.00010 0.00001 0.00008 -0.00001 0.00010 -0.00010 -0.00021 -0.00018 -0.00030 0.00002 -0.00012 0.00008 -0.00005 0.00017 -0.00002 0.00010 -0.00009 -0.00010 -0.00012 0.00005 0.00002 0.00000 0.00012 -0.00014 -0.00002 0.00003 0.00003 0.00005 0.00010 0.00009 0.00012 0.00001 0.00000 0.00003 0.00001 0.00012 0.00013 0.00024 -0.00010 -0.00019 0.00009 0.00000 0.00002 -0.00008 0.00005 -0.00006 0.00001 0.00000 -0.00011 -0.00012 0.00004 0.00013 0.00005 0.00014 0.00046 0.00049 0.00043 0.00046 0.00048 0.00043 -0.00008 -0.00011 -0.00009 -0.00015 -0.00018 -0.00016 -0.00008 -0.00011 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">-0.00004 -0.00034 0.00013 -0.00007 0.00014 0.00007 -0.00002 0.00003 -0.00004 0.00006 -0.00002 0.00002 0.00006 0.00000 0.00000 -0.00007 0.00001 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00009 0.00004 0.00003 0.00000 0.00001 0.00000 -0.00013 0.00002 -0.00005 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00007 -0.00002 -0.00012 0.00006 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00016 0.00011 -0.00005 0.00001 0.00004 0.00003 -0.00006 0.00003 -0.00009 -0.00002 0.00004 0.00003 0.00003 0.00002 0.00005 -0.00004 -0.00005 -0.00006 0.00005 0.00005 0.00010 0.00011 0.00005 -0.00011 -0.00006 -0.00007 -0.00003 -0.00001 -0.00004 0.00000 0.00006 0.00002 0.00031 0.00065 -0.00040 -0.00041 -0.00040 0.00069 0.00072 0.00028 0.00031 -0.00022 -0.00023 -0.00010 0.00019 0.00018 0.00030 -0.00002 -0.00034 -0.00043 -0.00075 -0.00004 -0.00002 -0.00007 -0.00005 0.00001 0.00005 0.00004 0.00008 -0.00013 -0.00016 -0.00015 -0.00018 0.00001 0.00009 0.00003 0.00011 0.00013 0.00017 0.00013 0.00012 0.00015 0.00012 0.00012 0.00016 0.00012 -0.00018 -0.00007 0.00016 0.00027 0.00002 0.00001 -0.00002 -0.00004 0.00007 -0.00004 0.00010 -0.00001 0.00005 0.00014 -0.00003 0.00006 -0.00006 -0.00005 -0.00015 -0.00014 0.00320 0.00312 0.00313 0.00329 0.00322 0.00322 0.00017 0.00015 0.00014 0.00004 0.00002 0.00001 0.00026 0.00024 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">3.41561 3.61931 2.67910 2.84679 2.60880 2.72495 2.69120 2.70141 2.69992 2.91086 2.08424 2.07961 2.69220 2.64518 2.06224 2.62574 2.06933 2.64771 2.07095 2.05943 2.70999 2.85853 2.07118 2.08483 2.08567 2.08438 2.08925 2.08936 2.08211 2.89800 2.08237 2.08236 2.08439 2.08484 2.08768 1.81223 2.07417 2.11843 2.09029 2.07961 2.13246 2.07112 2.06783 2.09074 2.12458 1.96309 1.87631 1.87746 1.93229 1.95373 1.85582 2.05638 2.13583 2.09096 2.09139 2.12537 2.06636 2.10656 2.08452 2.09204 2.12307 2.06462 2.09549 2.10184 2.08404 2.09730 2.05015 2.13365 2.09937 2.13972 2.07066 2.07280 1.95348 1.90338 1.94515 1.88624 1.89269 1.88061 1.93874 1.93784 1.95350 1.86485 1.88291 1.88243 1.86629 1.87802 1.87677 1.94910 1.95256 1.93661 1.95489 1.95512 1.89457 1.89936 1.87952 1.87728 -3.03954 0.10956 3.08307 -1.10385 0.98339 3.11458 -0.02829 -0.05309 3.08723 1.50650 -2.64514 -0.65285 -1.60944 0.52210 2.51439 -3.09054 0.04375 0.02474 -3.12415 0.02631 -3.12393 -3.11405 0.01889 3.12557 -0.02924 -0.01729 3.11108 0.00862 3.13763 -3.12414 0.00487 -0.00658 3.13721 3.12607 -0.01333 -1.05707 3.13995 1.06592 3.12659 1.04043 -1.03361 1.05925 -1.02691 -3.10095 3.12646 -0.01322 -0.00748 3.13601 0.00344 3.14011 -3.12538 0.01129 -0.01849 3.12119 3.13574 -0.00777 -0.00724 3.13952 3.13212 -0.00430 0.00899 -3.12767 -3.13766 0.00886 2.11138 -2.09921 0.00546 -1.02490 1.04769 -3.13082 -1.07648 1.06344 3.13376 -3.12657 -0.98665 1.08367 0.97401 3.11393 -1.09893</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">0.000050 0.000009 0.006476 0.001070</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">-7.032301e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 15 3 5 6 4 7 8 9 13 17 18 10 12 19 10 20 11 21 22 12 14 23 24 25 26 27 28 29 16 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8075 1.9154 1.4176 1.5065 1.3804 1.4419 1.4241 1.4295 1.4288 1.5403 1.1029 1.1005 1.4246 1.3998 1.0913 1.3895 1.095 1.4011 1.0959 1.0898 1.4341 1.5127 1.096 1.1032 1.1037 1.103 1.1056 1.1056 1.1018 1.5335 1.1019 1.1019 1.103 1.1032 1.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">6 3 3 5 2 2 4 3 3 8 2 2 2 13 13 17 1 1 2 3 3 12 4 4 10 4 4 11 6 6 8 9 9 12 7 7 11 5 5 5 24 24 25 11 11 11 27 27 28 1 1 1 16 16 30 15 15 15 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 2 2 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">15 5 6 6 4 7 7 8 9 9 13 17 18 17 18 18 2 10 10 12 19 19 10 20 20 11 21 21 8 22 22 12 14 14 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">103.8405 118.8398 121.3801 119.7639 119.1516 122.1802 118.6681 118.4786 119.7913 121.7282 112.478 107.5025 107.5663 110.7131 111.9473 106.3269 117.8223 122.3722 119.8042 119.8267 121.7754 118.3937 120.696 119.4363 119.8638 121.6406 118.2954 120.0639 120.4235 119.4161 120.1603 117.4681 122.2484 120.2829 122.5951 118.6436 118.7607 111.9313 109.0571 111.4466 108.0716 108.4418 107.7498 111.0786 111.0324 111.93 106.8517 107.8799 107.8521 106.9251 107.5964 107.5282 111.6812 111.8771 110.9637 112.0088 112.0204 108.5529 108.8253 107.6851 107.5594</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">15 15 6 6 6 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 7 7 2 2 4 4 3 3 9 9 3 3 8 8 2 2 2 17 17 17 18 18 18 1 1 2 2 3 3 19 19 4 4 20 20 4 4 21 21 9 9 14 14 9 9 9 12 12 12 1 1 1 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 6 15 15 15 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">2 10 16 30 31 4 7 4 7 13 17 18 13 17 18 1 10 1 10 8 9 8 9 12 19 12 19 10 20 10 20 11 21 11 21 24 25 26 24 25 26 24 25 26 8 22 8 22 11 23 11 23 6 22 6 22 12 14 12 14 7 23 7 23 27 28 29 27 28 29 32 33 34 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-174.1705 6.2403 176.6696 -63.2222 56.3673 178.4127 -1.6622 -3.0579 176.8672 86.3286 -151.5423 -37.3996 -92.2251 29.904 144.0467 -177.0738 2.5264 1.4422 -178.9576 1.5101 -178.987 -178.4177 1.0852 179.0817 -1.6782 -0.9929 178.2472 0.5013 179.7821 -178.9914 0.2894 -0.3773 179.7438 179.109 -0.7699 -60.5733 179.8964 61.0651 179.1337 59.6034 -59.2279 60.6834 -58.8468 -177.6782 179.1435 -0.7537 -0.4378 179.665 0.196 179.9147 -179.0696 0.6491 -1.0635 178.833 179.6588 -0.4448 -0.4175 179.8734 179.4593 -0.2498 0.5187 -179.1997 -179.7662 0.5154 120.7902 -120.4547 0.134 -58.9109 59.8442 -179.5671 -61.6874 60.9223 179.5433 -179.1413 -56.5317 62.0893 55.792 178.4016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.1843"
                                 y3="-0.0102"
                                 z3="-0.7740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.5248"
                                 y3="-0.6065"
                                 z3="-0.4230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.7804"
                                 y3="-0.3540"
                                 z3="-0.2094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.2012"
                                 y3="0.9843"
                                 z3="-0.0453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.9681"
                                 y3="-2.0024"
                                 z3="-0.5950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4533"
                                 y3="0.3570"
                                 z3="-0.4887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7068"
                                 y3="-1.3999"
                                 z3="-0.1507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.2392"
                                 y3="2.0014"
                                 z3="-0.1120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.5626" y3="1.2438" z3="0.1775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.0968"
                                 y3="1.6865"
                                 z3="-0.3351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.4821"
                                 y3="0.1943"
                                 z3="0.2346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.0552"
                                 y3="-1.1231"
                                 z3="0.0711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.3296"
                                 y3="-2.5870"
                                 z3="0.7558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.9262"
                                 y3="0.4831"
                                 z3="0.4734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.9470"
                                 y3="0.6688"
                                 z3="0.7242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.4498"
                                 y3="0.4640"
                                 z3="0.6966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.8134"
                                 y3="-2.0610"
                                 z3="-1.2849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.2203"
                                 y3="-2.5955"
                                 z3="-1.1250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.4606"
                                 y3="-2.4511"
                                 z3="-0.2310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.5254"
                                 y3="3.0439"
                                 z3="0.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.9053"
                                 y3="2.2685"
                                 z3="0.3086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.8223"
                                 y3="2.4922"
                                 z3="-0.3954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.7651"
                                 y3="-1.9446"
                                 z3="0.1244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.4687"
                                 y3="-2.6008"
                                 z3="1.4313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.6774"
                                 y3="-3.6181"
                                 z3="0.6369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.1228"
                                 y3="-2.0213"
                                 z3="1.2521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.1301"
                                 y3="0.5141"
                                 z3="1.5483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.5643"
                                 y3="-0.2817"
                                 z3="0.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.2140"
                                 y3="1.4436"
                                 z3="0.0326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.5213"
                                 y3="0.1731"
                                 z3="1.6026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.7354"
                                 y3="1.7393"
                                 z3="0.8017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.9094"
                                 y3="0.9722"
                                 z3="-0.1579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.7098"
                                 y3="-0.5991"
                                 z3="0.6513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.8990"
                                 y3="0.8754"
                                 z3="1.6068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.22149999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18NS/c1-4-15-13-8-6-11(3)10-12(13)7-9-14(15)16-5-2/h6-10H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,14,5,15,12,8,7,10,9,11,4,3,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34SNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s4;s6s8;s9;s7s11;s5;s11;s1;s15;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.748038 0.000000 4.019430 1.346450 0.000000 4.555507 2.377473 1.412462 0.000000 2.985372 1.474665 2.433755 3.732078 0.000000 1.792371 1.339687 2.360709 2.763418 2.411117 0.000000 5.122756 2.384045 1.398417 2.439498 2.777679 3.631415 0.000000 4.025560 2.735244 2.418738 1.401565 4.209665 2.389667 3.704617 0.000000 5.958584 3.649144 2.424643 1.403706 4.858026 4.166256 2.798081 2.460885 0.000000 2.725634 2.364902 2.775486 2.420304 3.700283 1.385011 4.173732 1.390623 3.721552 0.000000 6.745368 4.138716 2.792302 2.430010 5.031700 4.990772 2.416944 3.728558 1.396492 4.849489 0.000000 6.394068 3.650673 2.417625 2.809270 4.171786 4.778142 1.394273 4.210212 2.419957 5.029707 1.394460 0.000000 3.524216 2.441240 3.220248 4.449819 1.515619 3.198628 3.383884 4.926218 5.491692 4.416680 5.582091 4.673145 0.000000 8.220679 5.630645 4.284228 3.794190 6.485519 6.452872 3.781498 4.961441 2.500565 6.195028 1.491930 2.498472 6.974260 0.000000 1.813107 3.828043 4.926057 5.214943 4.213009 2.790499 6.083619 4.472060 6.557774 3.206473 7.460321 7.257289 4.177561 8.878686 0.000000 2.742266 5.162858 6.348650 6.712446 5.276078 4.169940 7.443720 5.948290 8.066976 4.637620 8.947906 8.674397 5.127197 10.378418 1.516942 0.000000 2.519160 2.125778 3.286084 4.460748 1.092670 2.571056 3.757030 4.700208 5.675358 3.931843 5.952947 5.140200 2.162220 7.415273 4.005064 4.850296 0.000000 3.948705 2.131114 2.619932 4.000173 1.091729 3.262273 2.468286 4.729566 4.917445 4.441590 4.831073 3.785171 2.183581 6.206378 5.288051 6.326645 1.687965 0.000000 5.275219 2.716841 2.204760 3.450181 2.496480 4.054954 1.082628 4.618521 3.877314 4.865271 3.361754 2.097045 2.962678 4.595225 6.315720 7.557240 3.461497 1.909322 0.000000 4.868151 3.822693 3.414301 2.168262 5.296955 3.373441 4.600852 1.087569 2.723916 2.142637 4.112692 4.875236 5.975718 5.112978 5.114515 6.544835 5.761790 5.799969 5.579079 0.000000 6.591489 4.535025 3.414825 2.162954 5.836121 4.825652 3.886453 2.712257 1.088412 4.095104 2.154177 3.403208 6.458347 2.701638 7.048814 8.556545 6.599238 5.956768 4.965174 2.521173 0.000000 2.874089 3.359495 3.861282 3.396746 4.579402 2.168858 5.259550 2.137986 4.595004 1.085882 5.814972 6.089173 5.231280 7.094614 3.015401 4.297071 4.639280 5.383624 5.936386 2.444944 4.784962 0.000000 7.269332 4.526964 3.398509 3.896259 4.787908 5.736284 2.146853 5.297053 3.408038 6.085565 2.160353 1.087042 5.173714 2.713610 8.164931 9.541653 5.754940 4.227066 2.386121 5.949340 4.303882 7.153630 0.000000 4.353049 2.723749 3.049632 4.221594 2.171031 3.661204 2.945791 4.905420 5.053884 4.679276 4.985328 4.056059 1.094367 6.287524 4.825852 5.894416 3.078530 2.568346 2.551049 5.905960 6.029462 5.577429 4.479246 0.000000 4.156721 3.394350 4.172691 5.471181 2.152015 4.137465 4.122322 5.984395 6.467358 5.424082 6.427805 5.379838 1.094655 7.775224 4.851414 5.558607 2.477170 2.504624 3.458639 7.044979 7.467327 6.198581 5.716998 1.768312 0.000000 3.045716 2.713157 3.653004 4.665389 2.178409 3.022404 4.125509 4.860240 5.811077 4.161690 6.112209 5.386391 1.093388 7.521090 3.292874 4.189776 2.556105 3.098357 3.901931 5.849806 6.676404 4.814171 5.995411 1.761811 1.768226 0.000000 8.648538 6.092591 4.771058 4.265783 6.936465 6.893127 4.274223 5.374901 3.000602 6.610295 2.131662 3.027830 7.209203 1.094507 9.115746 10.614245 7.929083 6.741137 5.042177 5.475370 3.092654 7.485100 3.152130 6.408030 8.015471 7.688989 0.000000 8.788553 6.113668 4.789838 4.543499 6.782963 7.064785 4.019835 5.795350 3.370884 6.954754 2.146890 2.646956 7.306498 1.095291 9.584742 11.060164 7.700220 6.334134 4.648500 6.037404 3.695723 7.901083 2.452289 6.616139 7.997316 7.977544 1.778836 0.000000 8.561284 6.110999 4.790275 4.039751 7.105432 6.775348 4.518799 5.008062 2.662863 6.326168 2.145002 3.354079 7.719291 1.095305 9.219683 10.729266 7.962561 6.869205 5.415366 4.954251 2.467130 7.126869 3.686141 7.113832 8.571895 8.204959 1.779988 1.760565 0.000000 2.407363 3.699979 4.697425 5.067112 4.010122 2.946859 5.734232 4.519280 6.339649 3.453008 7.135789 6.875753 3.624744 8.528273 1.094772 2.150482 4.030606 5.099171 5.921811 5.211926 6.882320 3.500976 7.730547 4.128224 4.325013 2.625651 8.658288 9.233989 8.965742 0.000000 2.418117 4.160603 5.079043 5.065319 4.858913 2.963759 6.354462 4.086684 6.348224 2.873554 7.402765 7.405360 4.950440 8.758375 1.093961 2.139300 4.742390 5.904117 6.754579 4.526414 6.679977 2.379046 8.383755 5.468473 5.741451 4.116485 8.980847 9.548998 8.987253 1.772078 0.000000 2.961564 5.617516 6.820182 7.111502 5.784094 4.510513 7.977055 6.234312 8.482986 4.868546 9.431832 9.209059 5.871739 10.864989 2.172824 1.095294 5.219928 6.784514 8.126575 6.762077 8.921712 4.367058 10.108579 6.700231 6.293837 5.028666 11.179961 11.543350 11.135014 3.072612 2.497108 0.000000 2.959127 5.295130 6.551609 7.124207 5.099631 4.509049 7.502696 6.537265 8.488426 5.241824 9.235483 8.799797 4.811322 10.692395 2.172636 1.095369 4.589984 6.105364 7.458082 7.250150 9.086282 5.075862 9.584452 5.664303 5.037342 3.905148 10.933767 11.296344 11.130356 2.508146 3.064146 1.778659 0.000000 3.717807 5.932802 7.030248 7.290688 6.119104 4.942075 8.131051 6.472994 8.589371 5.243089 9.505360 9.302154 5.795846 10.891439 2.152201 1.095214 5.803146 7.194269 8.282924 6.966752 9.007872 4.821030 10.175694 6.450033 6.241326 4.772459 11.035171 11.630608 11.238315 2.479254 2.464888 1.767384 1.767181 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1459457 0.2615464 0.2260620</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-10.07663 -10.07383 -10.06927 -10.05326 -10.05293 -10.05184 -10.04946 -10.04590 -10.01885 -10.00111 -10.00007 -7.83421 -5.85794 -5.85177 -5.84263 -1.10803 -0.95100 -0.93005 -0.89481 -0.85992 -0.84953 -0.83102 -0.79921 -0.76884 -0.74832 -0.73633 -0.70791 -0.68988 -0.66663 -0.65272 -0.62860 -0.59887 -0.59151 -0.57087 -0.56327 -0.55179 -0.54374 -0.53831 -0.52556 -0.51775 -0.50819 -0.50386 -0.49118 -0.47824 -0.47604 -0.46222 -0.45634 -0.45261 -0.44534 -0.44416 -0.43821 -0.43553 -0.43252 -0.41662 -0.38407 -0.35821 -0.33948</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.25341 -0.19985 -0.17157 -0.12426 -0.11680 -0.08522 -0.06135 -0.04686 -0.03168 -0.02248 -0.01950 -0.01663 -0.01332 -0.00317 -0.00022 0.00881 0.01746 0.02009 0.03287 0.03496 0.04463 0.05208 0.05625 0.05853 0.06236 0.06570 0.07514 0.07932 0.08235 0.08910 0.09230 0.09393 0.10729 0.11068 0.12379 0.12797 0.13114 0.13916 0.14315 0.14803 0.15283 0.15845 0.16471 0.17751 0.18857 0.19238 0.19555 0.19823 0.21112 0.21426 0.22027 0.23154 0.23368 0.24270 0.24748 0.25228 0.26064 0.26668 0.27551 0.28155 0.29064 0.29419 0.30744 0.31367 0.32017 0.33492 0.34214 0.36924 0.37703 0.38366 0.39290 0.41102 0.43087 0.43784 0.46261 0.48126 0.49150 0.52340 0.53250 0.54161 0.55001 0.57193 0.59663 0.60654 0.63888 0.65612 0.67240 0.72233 0.76386 0.77682 0.78698 0.79074 0.79862 0.81668 0.82227 0.85785 0.86527 0.88296 0.89961 0.90586 0.91595 0.92117 0.94518 0.96689 0.97104 0.97731 0.98566 0.99133 0.99624 1.00639 1.01781 1.06115 1.07457 1.09714 1.13126 1.16639 1.18645 1.19733 1.22124 1.28363 1.32535 1.40444 5.01405 5.06179 5.13080 7.36030 22.14948 22.30355 22.37698 22.39832 22.40840 22.44258 22.45710 22.50602 22.52390 22.52948 22.55177 22.58239 22.61546 22.66733 31.35280 191.62547</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">0.74104 1.22734 0.97787 1.00702 1.08301 0.85802 1.78786 1.80999 1.79881 0.21245 0.20832 0.21054 0.56825 0.85778 0.70860 0.24192 0.78458 0.57032 1.15916 0.83089 0.84025 0.68080 1.02416 1.02361 1.06820 -0.02953 0.10188 0.36014 1.17421 0.81376 0.76606 0.29056 0.84719 0.97291 0.82725 0.03897 -0.12230 0.17579 1.17424 0.81378 0.76169 0.36489 0.95499 0.91421 0.79451 -0.13285 -0.25227 0.19564 1.17422 0.81419 0.73539 0.65183 0.97795 0.74937 0.94611 0.19153 0.05545 0.12399 1.17431 0.81399 0.75043 0.55500 0.88156 0.92304 0.79557 0.02987 0.17393 0.19476 1.17427 0.81400 0.75158 0.52304 0.92688 0.94740 0.78353 0.02685 0.13380 0.23869 1.17441 0.81388 0.76418 0.55661 0.93510 0.97134 0.70360 0.00961 0.17059 0.19714 1.17433 0.81390 0.75112 0.59449 0.91369 0.95844 0.76440 0.14564 0.21638 0.21296 1.17430 0.81403 0.75457 0.50214 0.94757 0.93036 0.77562 -0.00683 0.00297 0.19458 1.17440 0.81391 0.76509 0.37239 0.93494 0.92679 0.72981 -0.11296 -0.26058 0.19384 1.17439 0.81391 0.75823 0.58824 0.93903 0.94947 0.73006 0.15725 0.10927 0.20303 1.17417 0.81436 0.72597 0.67999 0.94017 0.93724 0.86413 0.19941 0.21624 0.10994 1.17412 0.81430 0.72460 0.72928 0.87074 0.95295 0.94273 0.12586 0.23199 0.22255 1.17426 0.81422 0.72576 0.74650 0.89992 0.94709 0.83573 0.10797 0.24892 0.13685 1.17417 0.81439 0.72413 0.68417 0.83820 0.94832 0.94976 0.07638 0.20377 0.22800 0.51183 0.20235 0.51700 0.21788 0.51743 0.21250 0.51306 0.20102 0.51439 0.21373 0.51056 0.20684 0.51492 0.20889 0.51266 0.24294 0.50854 0.22828 0.51243 0.24285 0.50740 0.23054 0.51087 0.24638 0.51063 0.24572 0.51307 0.20632 0.51458 0.20692 0.50977 0.24500 0.51055 0.24780 0.50810 0.23630</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3599 -0.0528 1.1239</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1813</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.4058 -77.3071 -101.7583</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9858 -3.1546 2.3256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.4179 -0.4834 -24.9346 -1.9858 -3.1546 2.3256</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.8082 8.2924 8.3655 33.1520 21.2884 40.8484 22.9922 -1.4470 -0.8987 -1.3099</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4023.7191 -948.1016 -302.2537 -91.6904 -106.6576 8.6210 7.5798 -35.8325 7.4017 -943.4211 -893.4019 -242.8663 21.5989 -10.4864 1.6409</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.26113"
                                 y3="-0.394751"
                                 z3="0.133349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.562342"
                                 y3="-0.798618"
                                 z3="-0.101492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.816174"
                                 y3="-0.474445"
                                 z3="-0.035661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.205367"
                                 y3="0.88347"
                                 z3="0.253829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.961265"
                                 y3="-2.211334"
                                 z3="-0.44006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.535743"
                                 y3="0.142766"
                                 z3="0.16666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.834948"
                                 y3="-1.447341"
                                 z3="-0.244767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.179955"
                                 y3="1.849352"
                                 z3="0.496925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.590636"
                                 y3="1.229964"
                                 z3="0.302001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.160361"
                                 y3="1.484247"
                                 z3="0.465084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.594531"
                                 y3="0.277797"
                                 z3="0.081541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.181369"
                                 y3="-1.068923"
                                 z3="-0.187229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.016607"
                                 y3="-3.121272"
                                 z3="0.801538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.064953"
                                 y3="0.6300"
                                 z3="0.126475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.251287"
                                 y3="1.228396"
                                 z3="0.365451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.73722"
                                 y3="0.863347"
                                 z3="0.263527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.945318"
                                 y3="-2.168253"
                                 z3="-0.936306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.251237"
                                 y3="-2.585576"
                                 z3="-1.192952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.598133"
                                 y3="-2.494743"
                                 z3="-0.439125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.457953"
                                 y3="2.884361"
                                 z3="0.721823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.858704"
                                 y3="2.26999"
                                 z3="0.519903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.934266"
                                 y3="2.223553"
                                 z3="0.670414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.949452"
                                 y3="-1.833695"
                                 z3="-0.349695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.037558"
                                 y3="-3.191007"
                                 z3="1.305266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.314812"
                                 y3="-4.137405"
                                 z3="0.490615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.760212"
                                 y3="-2.761451"
                                 z3="1.532425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.592221"
                                 y3="0.038105"
                                 z3="0.897152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.555722"
                                 y3="0.408521"
                                 z3="-0.839189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.225924"
                                 y3="1.696754"
                                 z3="0.35035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.998804"
                                 y3="1.633507"
                                 z3="1.358611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.943203"
                                 y3="1.922182"
                                 z3="-0.433281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.992831"
                                 y3="0.44303"
                                 z3="-0.723707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.041689"
                                 y3="0.146787"
                                 z3="1.045185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.335157"
                                 y3="1.781885"
                                 z3="0.402238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.22149999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18NS/c1-4-15-13-8-6-11(3)10-12(13)7-9-14(15)16-5-2/h6-10H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,14,5,15,12,8,7,10,9,11,4,3,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34SNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s4;s6s8;s9;s7s11;s5;s11;s1;s15;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.738925 0.000000 4.081584 1.417650 0.000000 4.647360 2.465861 1.441947 0.000000 2.986327 1.506497 2.517858 3.841040 0.000000 1.807483 1.380440 2.439958 2.840761 2.497982 0.000000 5.217368 2.487644 1.424132 2.465290 2.905277 3.749569 0.000000 4.124227 2.814401 2.467480 1.429507 4.320821 2.442362 3.762618 0.000000 6.075467 3.770839 2.483494 1.428758 5.000918 4.269346 2.835134 2.496601 0.000000 2.837941 2.426954 2.827351 2.449945 3.810019 1.424620 4.250880 1.389519 3.763142 0.000000 6.888765 4.297880 2.880776 2.470755 5.217578 5.132756 2.485701 3.781753 1.401082 4.920531 0.000000 6.485604 3.754436 2.443465 2.812642 4.304700 4.883090 1.399771 4.241801 2.423467 5.078859 1.434083 0.000000 3.594200 2.533089 3.326511 4.612495 1.540330 3.365488 3.468164 5.121684 5.674063 4.620029 5.773617 4.776274 0.000000 8.388910 5.810282 4.392973 3.869997 6.686512 6.618776 3.858251 5.048490 2.552061 6.292768 1.512682 2.555903 7.177264 0.000000 1.915434 4.234989 5.360944 5.468683 4.827508 2.931261 6.676391 4.476469 6.842217 3.103096 7.908293 7.799198 5.438100 9.338496 0.000000 2.780428 5.447451 6.695236 6.942623 5.723499 4.263922 7.933182 6.003303 8.336011 4.623179 9.351875 9.136634 6.200873 10.805563 1.533508 0.000000 2.453738 2.117885 3.362438 4.544915 1.102940 2.593279 3.910033 4.765720 5.801393 3.990089 6.140774 5.296467 2.188801 7.622574 4.306888 5.000872 0.000000 3.951992 2.116906 2.633546 4.031023 1.100474 3.307921 2.558672 4.765521 4.986930 4.487655 4.961167 3.885164 2.202442 6.351590 5.742420 6.641717 1.763501 0.000000 5.324484 2.767398 2.203598 3.470847 2.575042 4.140605 1.091287 4.664609 3.925274 4.925368 3.455963 2.145472 2.961190 4.701357 6.980317 8.098018 3.593026 1.999169 0.000000 4.993040 3.909371 3.461746 2.186598 5.415741 3.435022 4.646940 1.095037 2.731596 2.155267 4.128227 4.885879 6.184521 5.163432 5.004614 6.532588 5.835582 5.838623 5.619837 0.000000 6.686002 4.637461 3.465906 2.174110 5.966234 4.895000 3.930820 2.711670 1.095899 4.095519 2.168510 3.428190 6.645528 2.777029 7.187540 8.714028 6.700535 6.015158 5.021101 2.486328 0.000000 2.984045 3.407570 3.916971 3.438991 4.674196 2.177675 5.340412 2.154079 4.647330 1.089799 5.890698 6.143750 5.424615 7.198913 2.540065 4.059333 4.676498 5.425167 5.997603 2.482341 4.795557 0.000000 7.368608 4.635653 3.429812 3.908610 4.926045 5.853237 2.152070 5.337669 3.414249 6.146772 2.184110 1.096004 5.257845 2.746065 8.782936 10.073813 5.933327 4.349966 2.444112 5.966471 4.334301 7.219420 0.000000 4.425365 2.824516 3.147484 4.387682 2.204350 3.828188 2.991530 5.109398 5.240127 4.881045 5.169350 4.134281 1.103241 6.482690 6.178178 7.071715 3.116123 2.579400 2.490617 6.123401 6.231181 5.772175 4.525201 0.000000 4.233586 3.473370 4.270286 5.622860 2.168157 4.298095 4.206925 6.170545 6.640538 5.623832 6.615361 5.485499 1.103688 7.972588 6.118037 6.679580 2.512211 2.524632 3.471024 7.245782 7.646816 6.393579 5.807382 1.786254 0.000000 3.132322 2.820867 3.785110 4.869797 2.198101 3.217169 4.220246 5.108426 6.031187 4.418709 6.325770 5.499189 1.103003 7.749937 4.846252 5.528640 2.545738 3.120196 3.903413 6.119847 6.904707 5.061979 6.083040 1.789876 1.782414 0.000000 8.896774 6.290950 4.893207 4.513646 7.056649 7.166062 4.198527 5.721313 3.283938 6.919204 2.171046 2.865938 7.325805 1.105574 9.929459 11.377115 8.064992 6.737822 4.914641 5.873042 3.549048 7.840638 2.785131 6.502934 8.081291 7.892995 0.000000 8.906624 6.279498 4.887597 4.510639 7.035202 7.167373 4.200205 5.723641 3.281588 6.925612 2.170508 2.871489 7.638516 1.105628 9.914675 11.355765 7.931886 6.542977 4.924582 5.878248 3.547690 7.853226 2.801293 6.988568 8.344943 8.318424 1.775786 0.000000 8.743658 6.319420 4.930416 4.103124 7.360652 6.940371 4.662426 5.050403 2.676747 6.390850 2.178793 3.481115 7.898489 1.101815 9.488788 10.995119 8.247453 7.121757 5.599356 4.927672 2.441532 7.186673 3.818837 7.246125 8.765747 8.371320 1.784456 1.784185 0.000000 2.481786 4.456052 5.437966 5.372754 5.219642 3.116044 6.789338 4.272133 6.685804 2.979501 7.818413 7.826086 5.640191 9.202004 1.101921 2.194185 4.892528 6.193173 7.183315 4.672559 6.937863 2.254792 8.838245 6.242616 6.423446 4.935298 9.733756 9.880277 9.279881 0.000000 2.480820 4.352362 5.343557 5.297057 5.096857 3.053214 6.691507 4.227413 6.611419 2.956866 7.732172 7.730897 5.960383 9.117562 1.101919 2.196627 4.579982 5.876018 7.086302 4.650831 6.877170 2.311882 8.741145 6.664931 6.669379 5.528641 9.810409 9.627332 9.205313 1.815847 0.000000 2.983054 5.605269 6.904906 7.277610 5.695854 4.555057 8.067032 6.447556 8.680279 5.084301 9.622538 9.313417 6.308203 11.091995 2.199100 1.103012 4.821447 6.508343 8.144583 7.047146 9.123268 4.646051 10.206486 7.265551 6.658740 5.768353 11.704896 11.549182 11.339571 3.119203 2.544251 0.000000 2.975940 5.677314 6.970255 7.327262 5.794601 4.590793 8.139204 6.473653 8.731703 5.094377 9.685170 9.384114 5.999252 11.155045 2.199422 1.103245 5.105484 6.782654 8.218744 7.060044 9.165201 4.617829 10.280608 6.874453 6.403532 5.198682 11.635360 11.752418 11.394924 2.545968 3.121143 1.794193 0.000000 3.776201 6.343353 7.511613 7.595306 6.747887 5.077065 8.808924 6.516150 8.943402 5.183729 10.048076 9.951826 7.244816 11.461474 2.156437 1.104754 6.055244 7.657247 9.051770 6.889407 9.207560 4.431121 10.927535 8.074953 7.762067 6.545941 12.064330 12.034130 11.561511 2.528875 2.537561 1.782547 1.781306 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0683017 0.2484152 0.2059744</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= 197 197 197 197 198 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 46142 LenC2= 8356 LenP2D= 26772.</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= 204 RedAO= T EigKep= 5.09D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34.</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">-995.653952374501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.640069538114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013882836388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.848321632418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208252094305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.303329784947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.544991847471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.925562890980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.622233106033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.963669832346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038106941366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974076961882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010407129536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974660220361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000583258479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974719446425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059226064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974723298573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003852148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974821061708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097763135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974821153664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974821139134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974821339737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974821359277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974821360010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974821360049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.974821360045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-995.974821360</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.930631039594e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.710470542391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.523952468547e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   402653184 MDV=   183882766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882766 LenY=   183840709</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.41603017e-01 -2.07607558e-02 4.42192208e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">16 7 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004292819 -0.021212380 -0.032341031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031332133 -0.024696966 -0.019384346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024395591 -0.007496243 0.001769118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009543195 0.008878175 0.003190319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007687675 -0.017669571 -0.008038089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026438756 0.010845196 0.001855284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022800425 -0.015834623 0.004610544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011656703 0.015358981 0.000108658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010178065 -0.000740249 0.001385072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015301800 0.025960834 0.006087263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015057232 0.024875978 0.002263924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016170159 -0.015137693 -0.002694348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001092294 -0.008295259 0.005989675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006222033 0.001518600 -0.004332319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007052442 0.017245729 0.029170704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005356322 -0.003779318 -0.005108794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007533513 0.006426231 0.000530598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009148803 0.000496716 0.001864646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006657157 -0.003071862 -0.001823891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003223716 0.004168052 0.000244802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000719125 0.004495534 -0.000011055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005689363 -0.001008949 -0.001887620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003929188 -0.003059564 0.000068338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005317766 -0.001070227 0.004115601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002126102 -0.005097889 -0.000172884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006093301 0.003336670 0.000766433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004587759 0.000684609 0.006602107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004099055 -0.003994448 0.000490952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481541 0.005286086 0.000921598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003782638 -0.002598712 0.003713123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003039150 0.005980214 0.000138806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003296710 0.002032760 -0.004368125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002643872 -0.005243136 -0.000600164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000892348 0.002416726 0.004875098</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032341031</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010553150</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">-996.004023488426</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004036604379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013115953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004036507232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000097147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004036636821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004036645549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004036646935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004036646951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004036647006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-996.004036647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.917985491185e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.648457742875e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.493921249851e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   402653184 MDV=   183882766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882766 LenY=   183840709</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-88.248931 -14.233224 -10.141975 -10.110242 -10.082486 -10.075150 -10.071760 -10.069111 -10.068914 -10.052985 -10.051942 -10.047791 -10.043704 -10.017597 -10.010798 -10.001440 -7.850010 -5.873350 -5.867189 -5.860175 -1.070000 -0.931916 -0.911928 -0.880024 -0.845259 -0.836220 -0.818829 -0.795374 -0.756040 -0.738668 -0.724181 -0.698363 -0.678908 -0.671734 -0.638065 -0.615023 -0.588573 -0.574817 -0.557302 -0.552303 -0.543439 -0.540628 -0.534925 -0.523086 -0.515453 -0.497658 -0.493036 -0.478492 -0.471428 -0.467299 -0.458830 -0.457112 -0.455897 -0.443729 -0.442641 -0.437541 -0.432778 -0.423697 -0.418715 -0.385467 -0.356598 -0.342914 -0.244441 -0.193984 -0.166833 -0.145270 -0.127868 -0.110568 -0.065724 -0.037309 -0.029658 -0.026084 -0.019653 -0.018969 -0.015687 -0.009247 0.001494 0.008018 0.013898 0.026667 0.027957 0.030923 0.038977 0.045592 0.048338 0.057074 0.061727 0.067556 0.073338 0.074788 0.077194 0.079679 0.085558 0.090679 0.099705 0.108990 0.124329 0.132071 0.136813 0.139898 0.142458 0.148998 0.157315 0.159005 0.163036 0.170250 0.172540 0.179700 0.191763 0.196255 0.207292 0.211246 0.215152 0.221145 0.233489 0.236220 0.239109 0.246610 0.254084 0.263687 0.269397 0.278685 0.286332 0.291241 0.302689 0.308712 0.309678 0.322714 0.334645 0.353048 0.368971 0.383213 0.385694 0.403095 0.415345 0.425894 0.475545 0.478177 0.486088 0.498233 0.513456 0.527293 0.551884 0.564346 0.579458 0.609177 0.638267 0.671137 0.676716 0.747692 0.758193 0.767465 0.778051 0.799714 0.808504 0.818868 0.831576 0.853383 0.869109 0.879176 0.884845 0.893390 0.925898 0.953240 0.954933 0.956818 0.962066 0.963587 0.972646 0.978410 0.994130 1.001169 1.007388 1.034838 1.070861 1.123175 1.154475 1.158710 1.180413 1.203862 1.223044 1.280524 1.319550 1.407214 4.994200 5.031394 5.169615 7.309306 22.142916 22.318253 22.373864 22.394031 22.407663 22.439919 22.449511 22.495051 22.507078 22.523311 22.541484 22.581634 22.615815 22.648432 31.353582 191.568723</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">121.095945 22.045730 15.955955 15.954505 15.957804 15.953358 15.952879 15.953252 15.957612 15.955738 15.953654 15.954258 15.953332 15.956767 15.956692 15.955464 18.392675 17.452009 17.461681 17.472015 1.872251 1.553158 1.672625 1.686704 1.605433 1.550256 1.606899 1.668470 1.641155 1.572853 1.494743 1.572157 1.412295 1.583307 1.351965 1.300700 1.548419 1.277854 1.296961 1.237146 1.122951 1.046392 1.313335 1.332843 1.343917 1.238942 1.061229 1.117050 1.286337 1.151739 1.360956 1.284329 1.139655 1.191608 1.405512 1.110711 1.336228 1.262516 1.673231 1.386297 1.318250 1.618569 1.652768 1.557665 1.508973 1.975290 2.515120 1.686167 1.799295 1.312868 1.516012 1.431487 1.209566 1.292370 1.275118 1.144412 1.381693 1.225658 1.219220 1.170838 1.346555 1.301891 1.220759 1.139782 1.156153 1.225367 1.293005 1.316268 0.930505 1.184010 1.238846 1.405126 1.130353 1.434010 1.341022 1.342104 1.400507 1.508716 1.429382 1.295134 1.295355 1.248664 1.442888 1.331398 1.534256 1.395159 1.392787 1.547849 1.676874 1.610878 1.804203 1.625477 1.593151 1.968813 1.586167 1.732484 2.004941 2.093495 1.687970 2.181088 1.947703 1.898300 2.136736 1.871274 1.934796 2.316855 1.733715 1.704826 2.014057 1.935385 2.052001 2.248733 1.770396 2.700825 1.782187 2.275863 2.306142 2.760312 2.730752 2.850223 2.449747 2.583249 2.203159 2.275577 2.102783 2.355484 2.496392 2.255971 2.143923 2.782167 2.682103 2.828105 3.057214 3.114511 2.939122 2.897735 2.919997 2.933614 2.945629 2.863338 2.881356 3.026159 2.835949 2.557154 2.786554 2.691925 2.540150 2.593515 2.650620 2.656267 2.617570 2.702484 2.732893 2.835596 2.798793 2.841679 2.596023 2.789528 2.628989 2.786286 3.003580 2.881288 2.924246 3.824421 13.833167 13.867865 13.870478 29.789027 57.407701 57.407520 57.405878 57.408275 57.410454 57.405381 57.401911 57.382652 57.381599 57.393614 57.399848 57.399376 57.393510 57.382290 80.069799 495.282187</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.917985491185D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4482S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T20:14:58.000+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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S N 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.346261 -0.059556 0.215598 0.411163 -0.420023 -0.292461 -0.320043 -0.296457 -0.545336 -0.089318 0.462358 -0.422889 -0.661618 -0.789106 -0.637213 -0.641295 0.285816 0.265129 0.270068 0.285918 0.271874 0.282595 0.276191 0.244400 0.263171 0.244714 0.262055 0.242749 0.243657 0.280613 0.278503 0.245233 0.241644 0.255604</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-10.07515 -10.07176 -10.06911 -10.06891 -10.05298 -10.05194 -10.04779 -10.04370 -10.01760 -10.01080 -10.00144 -7.85001 -5.87335 -5.86719 -5.86018 -1.07000 -0.93192 -0.91193 -0.88002 -0.84526 -0.83622 -0.81883 -0.79537 -0.75604 -0.73867 -0.72418 -0.69836 -0.67891 -0.67173 -0.63806 -0.61502 -0.58857 -0.57482 -0.55730 -0.55230 -0.54344 -0.54063 -0.53492 -0.52309 -0.51545 -0.49766 -0.49304 -0.47849 -0.47143 -0.46730 -0.45883 -0.45711 -0.45590 -0.44373 -0.44264 -0.43754 -0.43278 -0.42370 -0.41871 -0.38547 -0.35660 -0.34291</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.24444 -0.19398 -0.16683 -0.14527 -0.12787 -0.11057 -0.06572 -0.03731 -0.02966 -0.02608 -0.01965 -0.01897 -0.01569 -0.00925 0.00149 0.00802 0.01390 0.02667 0.02796 0.03092 0.03898 0.04559 0.04834 0.05707 0.06173 0.06756 0.07334 0.07479 0.07719 0.07968 0.08556 0.09068 0.09970 0.10899 0.12433 0.13207 0.13681 0.13990 0.14246 0.14900 0.15732 0.15900 0.16304 0.17025 0.17254 0.17970 0.19176 0.19626 0.20729 0.21125 0.21515 0.22115 0.23349 0.23622 0.23911 0.24661 0.25408 0.26369 0.26940 0.27869 0.28633 0.29124 0.30269 0.30871 0.30968 0.32271 0.33464 0.35305 0.36897 0.38321 0.38569 0.40310 0.41535 0.42589 0.47555 0.47818 0.48609 0.49823 0.51346 0.52729 0.55188 0.56435 0.57946 0.60918 0.63827 0.67114 0.67672 0.74769 0.75819 0.76746 0.77805 0.79971 0.80850 0.81887 0.83158 0.85338 0.86911 0.87918 0.88485 0.89339 0.92590 0.95324 0.95493 0.95682 0.96207 0.96359 0.97265 0.97841 0.99413 1.00117 1.00739 1.03484 1.07086 1.12317 1.15447 1.15871 1.18041 1.20386 1.22304 1.28052 1.31955 1.40721 4.99420 5.03139 5.16961 7.30931 22.14292 22.31825 22.37386 22.39403 22.40766 22.43992 22.44951 22.49505 22.50708 22.52331 22.54148 22.58163 22.61582 22.64843 31.35358 191.56872</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-88.24893 -14.23322 -10.14197 -10.11024 -10.08249 -10.07515 -10.07176 -10.06911 -10.06891 -10.05298 -10.05194 -10.04779 -10.04370 -10.01760 -10.01080 -10.00144 -7.85001 -5.87335 -5.86719 -5.86018 -1.07000 -0.93192 -0.91193 -0.88002 -0.84526 -0.83622 -0.81883 -0.79537 -0.75604 -0.73867 -0.72418 -0.69836 -0.67891 -0.67173 -0.63806 -0.61502 -0.58857 -0.57482 -0.55730 -0.55230 -0.54344 -0.54063 -0.53492 -0.52309 -0.51545 -0.49766 -0.49304 -0.47849 -0.47143 -0.46730 -0.45883 -0.45711 -0.45590 -0.44373 -0.44264 -0.43754 -0.43278 -0.42370 -0.41871 -0.38547 -0.35660 -0.34291 -0.24444 -0.19398 -0.16683 -0.14527 -0.12787 -0.11057 -0.06572 -0.03731 -0.02966 -0.02608 -0.01965 -0.01897 -0.01569 -0.00925 0.00149 0.00802 0.01390 0.02667 0.02796 0.03092 0.03898 0.04559 0.04834 0.05707 0.06173 0.06756 0.07334 0.07479 0.07719 0.07968 0.08556 0.09068 0.09970 0.10899 0.12433 0.13207 0.13681 0.13990 0.14246 0.14900 0.15732 0.15900 0.16304 0.17025 0.17254 0.17970 0.19176 0.19626 0.20729 0.21125 0.21515 0.22115 0.23349 0.23622 0.23911 0.24661 0.25408 0.26369 0.26940 0.27869 0.28633 0.29124 0.30269 0.30871 0.30968 0.32271 0.33464 0.35305 0.36897 0.38321 0.38569 0.40310 0.41535 0.42589 0.47555 0.47818 0.48609 0.49823 0.51346 0.52729 0.55188 0.56435 0.57946 0.60918 0.63827 0.67114 0.67672 0.74769 0.75819 0.76746 0.77805 0.79971 0.80850 0.81887 0.83158 0.85338 0.86911 0.87918 0.88485 0.89339 0.92590 0.95324 0.95493 0.95682 0.96207 0.96359 0.97265 0.97841 0.99413 1.00117 1.00739 1.03484 1.07086 1.12317 1.15447 1.15871 1.18041 1.20386 1.22304 1.28052 1.31955 1.40721 4.99420 5.03139 5.16961 7.30931 22.14292 22.31825 22.37386 22.39403 22.40766 22.43992 22.44951 22.49505 22.50708 22.52331 22.54148 22.58163 22.61582 22.64843 31.35358 191.56872</array>
                        <matrix cols="204"
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                                dictRef="g:orbitalcoeff"
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                               size="204">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">0.74109 1.22726 0.97886 1.00654 1.09308 0.85912 1.78804 1.79724 1.80885 0.21221 0.21072 0.20912 0.57076 0.68878 0.83331 0.27893 0.53669 0.87117 1.15925 0.83093 0.83140 0.73697 0.97883 1.00128 1.07798 0.04422 0.12643 0.36635 1.17435 0.81384 0.76144 0.37533 0.81586 0.94339 0.81923 0.00927 -0.11335 0.18042 1.17431 0.81386 0.75766 0.41615 0.93997 0.89242 0.79249 -0.11954 -0.25146 0.19085 1.17432 0.81420 0.73648 0.66989 0.97243 0.73503 0.92717 0.19929 0.04497 0.12218 1.17443 0.81401 0.75318 0.60666 0.85546 0.90250 0.78741 0.01243 0.09716 0.22790 1.17432 0.81404 0.75115 0.53276 0.91512 0.93528 0.78630 0.02666 0.13546 0.24164 1.17443 0.81389 0.76170 0.58160 0.93167 0.95154 0.71063 -0.00159 0.16777 0.19998 1.17437 0.81392 0.75202 0.59648 0.90603 0.94495 0.76552 0.17001 0.21719 0.22734 1.17430 0.81406 0.75087 0.52872 0.95099 0.89890 0.79415 -0.06005 -0.02786 0.22038 1.17445 0.81396 0.76264 0.40312 0.92702 0.90360 0.73264 -0.10604 -0.23271 0.18195 1.17443 0.81395 0.75672 0.60458 0.93683 0.92775 0.73060 0.11524 0.07382 0.20761 1.17421 0.81440 0.72487 0.69195 0.94389 0.90315 0.87386 0.20872 0.17464 0.13080 1.17416 0.81433 0.72275 0.74185 0.86171 0.94465 0.93799 0.12807 0.24053 0.22086 1.17440 0.81417 0.72972 0.76017 0.86098 0.79283 0.96501 0.10469 0.12618 0.25974 1.17420 0.81438 0.72181 0.70908 0.83228 0.94107 0.94837 0.08644 0.22325 0.20064 0.50966 0.22680 0.51403 0.22898 0.51421 0.22370 0.50987 0.21273 0.51197 0.22494 0.51215 0.21856 0.51136 0.22640 0.50881 0.24993 0.50484 0.23875 0.50700 0.24563 0.50403 0.24391 0.50390 0.24339 0.50904 0.25104 0.50931 0.20627 0.50858 0.20314 0.50633 0.24667 0.50623 0.24795 0.50364 0.24170</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S N 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.288231 -0.153654 0.220230 0.393289 -0.395959 -0.231139 -0.312728 -0.291616 -0.567822 -0.044449 0.439360 -0.341528 -0.640482 -0.786894 -0.587897 -0.651505 0.263540 0.256993 0.262090 0.277403 0.263086 0.269289 0.262235 0.241261 0.256401 0.247377 0.252063 0.252709 0.239920 0.284427 0.288283 0.247006 0.245818 0.254661</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.37668503e-01 1.33906817e-01 3.02853840e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8750 0.3404 0.7698</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0552</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-41.5002 -75.7797 -102.9804</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5831 -2.4575 4.9990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">31.9199 -2.3596 -29.5603 -6.5831 -2.4575 4.9990</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.7506 18.9141 -50.6226 23.7657 53.7698 -3.6734 23.5824 8.1253 -10.4073 0.1734</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4025.9062 -1141.5872 -226.0070 -170.2829 23.5501 42.9993 -5.7066 78.2134 -38.0830 -1009.1616 -953.6760 -255.5458 19.9944 22.4242 8.4116</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-996.0040366</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.241E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.687E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">23.7316793,-1.7542832,-21.9773961,-4.8943604,-1.8270741,3.7166087</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18N1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1087866 0.3460649 -0.0039583</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.26112971"
                        y3="-0.39475101"
                        z3="0.13334872">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027203 0.000028443 0.000007876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000024976 -0.000062987 -0.000027442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000040859 0.000001942 0.000003157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010750 0.000013245 0.000018028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000493 0.000022105 -0.000010723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000047094 0.000040447 -0.000008958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018772 0.000003024 0.000001602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032045 -0.000003108 -0.000000311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012799 -0.000002368 -0.000009825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000044503 0.000026529 0.000012665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000024136 0.000009159 -0.000020896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014825 0.000015486 0.000002488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002117 -0.000014446 0.000013962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011472 0.000018249 -0.000005610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000050718 -0.000055309 -0.000005900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000026122 0.000000629 0.000001735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001103 -0.000001252 0.000009231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009231 -0.000006757 0.000001718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003534 0.000001321 -0.000006695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003690 0.000000851 0.000003595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001954 -0.000001971 -0.000001427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013567 -0.000010938 0.000006317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002860 -0.000007808 -0.000007035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003966 0.000002997 -0.000005291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000281 -0.000001413 -0.000006576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001211 -0.000000327 -0.000000804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000013061 -0.000009552 0.000002013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000828 -0.000008888 -0.000002360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010096 -0.000006504 0.000006748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003286 0.000007609 0.000012370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001570 0.000008563 -0.000001306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003289 -0.000003092 0.000003706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000357 -0.000004895 0.000005892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003489 0.000001014 0.000008056</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.56234249"
                        y3="-0.79861803"
                        z3="-0.10149176"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.8161744"
                        y3="-0.47444549"
                        z3="-0.03566076"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.20536653"
                        y3="0.88347032"
                        z3="0.25382875"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.96126482"
                        y3="-2.21133359"
                        z3="-0.44006023"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.53574263"
                        y3="0.14276551"
                        z3="0.16665962"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.83494832"
                        y3="-1.4473413"
                        z3="-0.24476656"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.17995532"
                        y3="1.84935176"
                        z3="0.49692509"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.59063567"
                        y3="1.22996417"
                        z3="0.30200108"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1603613"
                        y3="1.48424716"
                        z3="0.46508397"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59453096"
                        y3="0.27779747"
                        z3="0.08154109"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.18136866"
                        y3="-1.06892251"
                        z3="-0.18722859"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.01660683"
                        y3="-3.12127156"
                        z3="0.80153773"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.06495309"
                        y3="0.6300001"
                        z3="0.12647517"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.25128679"
                        y3="1.22839579"
                        z3="0.36545077"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.73722025"
                        y3="0.86334663"
                        z3="0.26352703"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.94531848"
                        y3="-2.16825334"
                        z3="-0.9363059"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.25123744"
                        y3="-2.58557554"
                        z3="-1.19295233"/>
                  <atom elementType="H"
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                        x3="1.59813343"
                        y3="-2.49474307"
                        z3="-0.43912515"/>
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                        x3="0.45795297"
                        y3="2.88436088"
                        z3="0.72182328"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8587035"
                        y3="2.26998977"
                        z3="0.51990314"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.93426557"
                        y3="2.22355343"
                        z3="0.67041401"/>
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                        x3="3.94945236"
                        y3="-1.83369506"
                        z3="-0.34969499"/>
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                        x3="-0.03755841"
                        y3="-3.19100721"
                        z3="1.30526642"/>
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                        id="a25"
                        x3="-1.31481185"
                        y3="-4.13740537"
                        z3="0.49061541"/>
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                        x3="-1.76021212"
                        y3="-2.76145107"
                        z3="1.53242546"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.59222141"
                        y3="0.03810531"
                        z3="0.89715165"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.55572249"
                        y3="0.40852111"
                        z3="-0.83918866"/>
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                        id="a29"
                        x3="5.22592372"
                        y3="1.69675426"
                        z3="0.35035033"/>
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                        id="a30"
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                        y3="1.63350734"
                        z3="1.35861066"/>
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                        id="a31"
                        x3="-3.94320339"
                        y3="1.9221816"
                        z3="-0.43328073"/>
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                        id="a32"
                        x3="-5.99283082"
                        y3="0.44302952"
                        z3="-0.72370723"/>
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                        id="a33"
                        x3="-6.04168923"
                        y3="0.14678683"
                        z3="1.04518509"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.33515708"
                        y3="1.78188521"
                        z3="0.40223839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.22149999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18NS/c1-4-15-13-8-6-11(3)10-12(13)7-9-14(15)16-5-2/h6-10H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,14,5,15,12,8,7,10,9,11,4,3,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34SNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s4;s6s8;s9;s7s11;s5;s11;s1;s15;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18NS)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.26113"
                        y3="-0.39475"
                        z3="0.13335"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.56234"
                        y3="-0.79862"
                        z3="-0.10149"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.81617"
                        y3="-0.47445"
                        z3="-0.03566"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.20537"
                        y3="0.88347"
                        z3="0.25383"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.96127"
                        y3="-2.21133"
                        z3="-0.44006"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.53574"
                        y3="0.14277"
                        z3="0.16666"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.83495"
                        y3="-1.44734"
                        z3="-0.24477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.17996"
                        y3="1.84935"
                        z3="0.49693"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.59064"
                        y3="1.22996"
                        z3="0.3020"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.16036"
                        y3="1.48425"
                        z3="0.46508"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59453"
                        y3="0.2778"
                        z3="0.08154"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.18137"
                        y3="-1.06892"
                        z3="-0.18723"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.01661"
                        y3="-3.12127"
                        z3="0.80154"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.06495"
                        y3="0.6300"
                        z3="0.12648"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.25129"
                        y3="1.2284"
                        z3="0.36545"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.73722"
                        y3="0.86335"
                        z3="0.26353"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.94532"
                        y3="-2.16825"
                        z3="-0.93631"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.25124"
                        y3="-2.58558"
                        z3="-1.19295"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.59813"
                        y3="-2.49474"
                        z3="-0.43913"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.45795"
                        y3="2.88436"
                        z3="0.72182"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8587"
                        y3="2.26999"
                        z3="0.5199"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.93427"
                        y3="2.22355"
                        z3="0.67041"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.94945"
                        y3="-1.8337"
                        z3="-0.3497"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.03756"
                        y3="-3.19101"
                        z3="1.30527"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.31481"
                        y3="-4.13741"
                        z3="0.49062"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.76021"
                        y3="-2.76145"
                        z3="1.53243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.59222"
                        y3="0.03811"
                        z3="0.89715"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.55572"
                        y3="0.40852"
                        z3="-0.83919"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.22592"
                        y3="1.69675"
                        z3="0.35035"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.9988"
                        y3="1.63351"
                        z3="1.35861"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.9432"
                        y3="1.92218"
                        z3="-0.43328"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.99283"
                        y3="0.44303"
                        z3="-0.72371"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.04169"
                        y3="0.14679"
                        z3="1.04519"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.33516"
                        y3="1.78189"
                        z3="0.40224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.22149999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18NS/c1-4-15-13-8-6-11(3)10-12(13)7-9-14(15)16-5-2/h6-10H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,14,5,15,12,8,7,10,9,11,4,3,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34SNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s4;s6s8;s9;s7s11;s5;s11;s1;s15;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/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-21332.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=000092715-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000092715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">32 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000105 0.000033 0.053428 0.013327</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.438716e-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">1166.7338814768</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.26113"
                                 y3="-0.394751"
                                 z3="0.133349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.562342"
                                 y3="-0.798618"
                                 z3="-0.101492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.816174"
                                 y3="-0.474445"
                                 z3="-0.035661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.205367"
                                 y3="0.88347"
                                 z3="0.253829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.961265"
                                 y3="-2.211334"
                                 z3="-0.44006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.535743"
                                 y3="0.142766"
                                 z3="0.16666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.834948"
                                 y3="-1.447341"
                                 z3="-0.244767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.179955"
                                 y3="1.849352"
                                 z3="0.496925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.590636"
                                 y3="1.229964"
                                 z3="0.302001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.160361"
                                 y3="1.484247"
                                 z3="0.465084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.594531"
                                 y3="0.277797"
                                 z3="0.081541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.181369"
                                 y3="-1.068923"
                                 z3="-0.187229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.016607"
                                 y3="-3.121272"
                                 z3="0.801538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.064953"
                                 y3="0.6300"
                                 z3="0.126475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.251287"
                                 y3="1.228396"
                                 z3="0.365451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.73722"
                                 y3="0.863347"
                                 z3="0.263527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.945318"
                                 y3="-2.168253"
                                 z3="-0.936306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.251237"
                                 y3="-2.585576"
                                 z3="-1.192952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.598133"
                                 y3="-2.494743"
                                 z3="-0.439125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.457953"
                                 y3="2.884361"
                                 z3="0.721823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.858704"
                                 y3="2.26999"
                                 z3="0.519903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.934266"
                                 y3="2.223553"
                                 z3="0.670414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.949452"
                                 y3="-1.833695"
                                 z3="-0.349695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.037558"
                                 y3="-3.191007"
                                 z3="1.305266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.314812"
                                 y3="-4.137405"
                                 z3="0.490615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.760212"
                                 y3="-2.761451"
                                 z3="1.532425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.592221"
                                 y3="0.038105"
                                 z3="0.897152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.555722"
                                 y3="0.408521"
                                 z3="-0.839189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.225924"
                                 y3="1.696754"
                                 z3="0.35035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.998804"
                                 y3="1.633507"
                                 z3="1.358611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.943203"
                                 y3="1.922182"
                                 z3="-0.433281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.992831"
                                 y3="0.44303"
                                 z3="-0.723707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.041689"
                                 y3="0.146787"
                                 z3="1.045185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.335157"
                                 y3="1.781885"
                                 z3="0.402238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.22149999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18NS/c1-4-15-13-8-6-11(3)10-12(13)7-9-14(15)16-5-2/h6-10H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,14,5,15,12,8,7,10,9,11,4,3,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34SNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s4;s6s8;s9;s7s11;s5;s11;s1;s15;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.738926 0.000000 4.081583 1.417649 0.000000 4.647361 2.465861 1.441946 0.000000 2.986327 1.506497 2.517858 3.841040 0.000000 1.807483 1.380442 2.439958 2.840761 2.497983 0.000000 5.217368 2.487643 1.424132 2.465289 2.905277 3.749569 0.000000 4.124227 2.814401 2.467479 1.429508 4.320821 2.442362 3.762618 0.000000 6.075468 3.770838 2.483494 1.428758 5.000919 4.269347 2.835133 2.496602 0.000000 2.837942 2.426954 2.827350 2.449945 3.810019 1.424619 4.250879 1.389519 3.763142 0.000000 6.888766 4.297879 2.880776 2.470754 5.217578 5.132757 2.485701 3.781753 1.401082 4.920531 0.000000 6.485605 3.754436 2.443466 2.812642 4.304700 4.883091 1.399772 4.241802 2.423467 5.078859 1.434083 0.000000 3.594200 2.533089 3.326512 4.612495 1.540330 3.365489 3.468165 5.121685 5.674063 4.620029 5.773618 4.776275 0.000000 8.388911 5.810281 4.392973 3.869996 6.686512 6.618776 3.858251 5.048491 2.552060 6.292768 1.512682 2.555903 7.177264 0.000000 1.915434 4.234990 5.360944 5.468684 4.827508 2.931261 6.676391 4.476469 6.842217 3.103097 7.908293 7.799199 5.438101 9.338496 0.000000 2.780428 5.447452 6.695235 6.942623 5.723499 4.263922 7.933182 6.003302 8.336011 4.623179 9.351875 9.136634 6.200873 10.805562 1.533508 0.000000 2.453738 2.117885 3.362437 4.544915 1.102940 2.593279 3.910032 4.765720 5.801393 3.990089 6.140774 5.296467 2.188801 7.622573 4.306889 5.000872 0.000000 3.951992 2.116906 2.633546 4.031024 1.100474 3.307922 2.558672 4.765522 4.986930 4.487655 4.961166 3.885164 2.202442 6.351590 5.742421 6.641717 1.763501 0.000000 5.324484 2.767397 2.203599 3.470846 2.575042 4.140605 1.091287 4.664609 3.925274 4.925367 3.455962 2.145472 2.961190 4.701358 6.980317 8.098018 3.593025 1.999169 0.000000 4.993041 3.909371 3.461746 2.186598 5.415742 3.435022 4.646940 1.095037 2.731596 2.155267 4.128227 4.885880 6.184522 5.163432 5.004614 6.532588 5.835582 5.838624 5.619837 0.000000 6.686003 4.637461 3.465906 2.174110 5.966235 4.895000 3.930820 2.711671 1.095900 4.095520 2.168510 3.428190 6.645529 2.777029 7.187541 8.714028 6.700535 6.015158 5.021101 2.486328 0.000000 2.984045 3.407570 3.916970 3.438991 4.674196 2.177674 5.340411 2.154079 4.647331 1.089799 5.890699 6.143751 5.424615 7.198913 2.540064 4.059332 4.676498 5.425167 5.997603 2.482342 4.795557 0.000000 7.368608 4.635653 3.429812 3.908610 4.926045 5.853237 2.152070 5.337669 3.414249 6.146771 2.184109 1.096003 5.257845 2.746065 8.782935 10.073812 5.933326 4.349965 2.444112 5.966470 4.334301 7.219420 0.000000 4.425365 2.824516 3.147484 4.387681 2.204349 3.828188 2.991530 5.109398 5.240127 4.881044 5.169350 4.134280 1.103242 6.482689 6.178178 7.071715 3.116122 2.579399 2.490616 6.123400 6.231181 5.772174 4.525201 0.000000 4.233586 3.473370 4.270286 5.622860 2.168156 4.298095 4.206925 6.170545 6.640538 5.623831 6.615361 5.485499 1.103687 7.972587 6.118037 6.679579 2.512210 2.524631 3.471023 7.245782 7.646817 6.393578 5.807381 1.786254 0.000000 3.132321 2.820867 3.785110 4.869796 2.198100 3.217169 4.220245 5.108426 6.031187 4.418709 6.325770 5.499189 1.103003 7.749936 4.846252 5.528640 2.545738 3.120195 3.903412 6.119847 6.904707 5.061978 6.083040 1.789876 1.782414 0.000000 8.896774 6.290949 4.893207 4.513645 7.056649 7.166062 4.198527 5.721313 3.283937 6.919203 2.171046 2.865938 7.325805 1.105574 9.929459 11.377115 8.064991 6.737821 4.914641 5.873042 3.549048 7.840638 2.785131 6.502933 8.081291 7.892994 0.000000 8.906624 6.279497 4.887597 4.510638 7.035202 7.167373 4.200205 5.723641 3.281588 6.925611 2.170507 2.871488 7.638516 1.105628 9.914675 11.355765 7.931885 6.542976 4.924582 5.878247 3.547690 7.853226 2.801293 6.988567 8.344942 8.318423 1.775787 0.000000 8.743659 6.319420 4.930416 4.103124 7.360653 6.940372 4.662426 5.050403 2.676747 6.390850 2.178793 3.481116 7.898490 1.101815 9.488789 10.995119 8.247453 7.121757 5.599356 4.927672 2.441532 7.186674 3.818837 7.246124 8.765747 8.371319 1.784456 1.784184 0.000000 2.481786 4.456052 5.437966 5.372755 5.219642 3.116043 6.789338 4.272133 6.685805 2.979501 7.818414 7.826087 5.640191 9.202004 1.101921 2.194184 4.892528 6.193173 7.183314 4.672560 6.937864 2.254792 8.838245 6.242616 6.423446 4.935297 9.733756 9.880277 9.279881 0.000000 2.480821 4.352362 5.343556 5.297057 5.096857 3.053214 6.691506 4.227413 6.611419 2.956866 7.732172 7.730898 5.960383 9.117562 1.101920 2.196627 4.579982 5.876019 7.086301 4.650831 6.877170 2.311881 8.741144 6.664931 6.669379 5.528641 9.810408 9.627331 9.205313 1.815847 0.000000 2.983054 5.605270 6.904905 7.277611 5.695855 4.555057 8.067032 6.447555 8.680279 5.084302 9.622538 9.313418 6.308203 11.091995 2.199100 1.103011 4.821448 6.508344 8.144583 7.047146 9.123268 4.646051 10.206486 7.265551 6.658740 5.768353 11.704895 11.549182 11.339572 3.119203 2.544251 0.000000 2.975940 5.677315 6.970254 7.327262 5.794601 4.590792 8.139203 6.473652 8.731703 5.094377 9.685170 9.384114 5.999252 11.155045 2.199422 1.103245 5.105485 6.782654 8.218743 7.060044 9.165201 4.617828 10.280608 6.874453 6.403531 5.198682 11.635359 11.752417 11.394924 2.545968 3.121143 1.794192 0.000000 3.776200 6.343353 7.511612 7.595306 6.747887 5.077064 8.808923 6.516149 8.943402 5.183730 10.048076 9.951826 7.244816 11.461474 2.156436 1.104754 6.055244 7.657247 9.051769 6.889407 9.207561 4.431121 10.927534 8.074953 7.762066 6.545941 12.064330 12.034130 11.561511 2.528875 2.537562 1.782546 1.781306 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18NS(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.92008"
                                 y3="0.350291"
                                 z3="-0.07901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.208311"
                                 y3="0.708096"
                                 z3="-0.220438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.160976"
                                 y3="0.348882"
                                 z3="-0.14463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.514087"
                                 y3="-1.034389"
                                 z3="0.058059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.568749"
                                 y3="2.149659"
                                 z3="-0.468456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.207765"
                                 y3="-0.227312"
                                 z3="-0.042324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.204939"
                                 y3="1.310574"
                                 z3="-0.260565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.462773"
                                 y3="-1.991302"
                                 z3="0.208225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.890103"
                                 y3="-1.414788"
                                 z3="0.114851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.868339"
                                 y3="-1.594502"
                                 z3="0.170098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.919049"
                                 y3="-0.47264"
                                 z3="-0.014216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.54122"
                                 y3="0.898568"
                                 z3="-0.1976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.636492"
                                 y3="2.971948"
                                 z3="0.832262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.380134"
                                 y3="-0.860442"
                                 z3="0.040979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.949682"
                                 y3="-1.262157"
                                 z3="0.014908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.424552"
                                 y3="-0.857223"
                                 z3="-0.096589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.540567"
                                 y3="2.163614"
                                 z3="-0.989851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.167877"
                                 y3="2.55919"
                                 z3="-1.176064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.995186"
                                 y3="2.374078"
                                 z3="-0.386537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.713171"
                                 y3="-3.04551"
                                 z3="0.366506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.130649"
                                 y3="-2.473286"
                                 z3="0.265567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.662565"
                                 y3="-2.328533"
                                 z3="0.304506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.329074"
                                 y3="1.655144"
                                 z3="-0.287614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.330694"
                                 y3="2.984167"
                                 z3="1.36287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.905297"
                                 y3="4.01378"
                                 z3="0.586386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.405816"
                                 y3="2.579094"
                                 z3="1.518136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.899968"
                                 y3="-0.335788"
                                 z3="0.86366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.899818"
                                 y3="-0.583464"
                                 z3="-0.89477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.512928"
                                 y3="-1.943578"
                                 z3="0.193218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.731072"
                                 y3="-1.74108"
                                 z3="0.982933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.636045"
                                 y3="-1.905458"
                                 z3="-0.82296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.646119"
                                 y3="-0.363477"
                                 z3="-1.057712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.733664"
                                 y3="-0.190102"
                                 z3="0.725937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.044978"
                                 y3="-1.769364"
                                 z3="-0.036994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.22149999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18NS/c1-4-15-13-8-6-11(3)10-12(13)7-9-14(15)16-5-2/h6-10H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,14,5,15,12,8,7,10,9,11,4,3,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34SNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s4;s6s8;s9;s7s11;s5;s11;s1;s15;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0683016 0.2484152 0.2059744</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= 9316 NPrTT= 46142 LenC2= 8356 LenP2D= 26772.</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= 204 RedAO= T EigKep= 5.09D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34.</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">-995.678180867770</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.601036940871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077143926898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.854256121857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253219180986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.937056961622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082800839765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.997736635916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060679674294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.003317751623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005581115707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.003829373751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000511622129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004087482142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000258108390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004097632844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010150702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004019389976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078242867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004018467842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000922134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004019791763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001323921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004019869918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004019920654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004019923247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004019923378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.004019923473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</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">-996.004019923</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.917985378619e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.648457618093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.493921178831e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=223078219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146254 IEndB=      146254 NGot=   402653184 MDV=   183882426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882426 LenY=   183840369</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652636 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=222942003.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 9.30D+02 1.85D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 1.94D+02 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 1.42D+00 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 3.95D-04 2.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 3.46D-08 1.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 2.75D-12 1.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 1.29D-15 4.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 475 with 105 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 192.86 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">315.168 -7.645 173.556 1.444 -6.820 89.842</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">599.157 -21.870 356.831 5.485 -27.107 143.765</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">PT1998.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T20:23:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-88.24892 -14.23322 -10.14197 -10.11025 -10.08248 -10.07515 -10.07176 -10.06911 -10.06892 -10.05299 -10.05195 -10.04779 -10.04371 -10.01760 -10.01080 -10.00144 -7.85001 -5.87334 -5.86719 -5.86017 -1.07000 -0.93192 -0.91193 -0.88002 -0.84526 -0.83622 -0.81883 -0.79537 -0.75604 -0.73867 -0.72418 -0.69836 -0.67891 -0.67174 -0.63806 -0.61502 -0.58857 -0.57482 -0.55730 -0.55230 -0.54344 -0.54063 -0.53492 -0.52309 -0.51545 -0.49766 -0.49304 -0.47849 -0.47143 -0.46730 -0.45883 -0.45711 -0.45590 -0.44373 -0.44264 -0.43754 -0.43278 -0.42370 -0.41872 -0.38547 -0.35660 -0.34291</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.24444 -0.19399 -0.16683 -0.14527 -0.12787 -0.11057 -0.06573 -0.03731 -0.02966 -0.02608 -0.01966 -0.01898 -0.01570 -0.00925 0.00149 0.00802 0.01390 0.02667 0.02795 0.03092 0.03897 0.04559 0.04834 0.05707 0.06172 0.06755 0.07332 0.07478 0.07719 0.07968 0.08555 0.09067 0.09966 0.10895 0.12433 0.13207 0.13680 0.13989 0.14246 0.14898 0.15728 0.15899 0.16300 0.17024 0.17253 0.17970 0.19176 0.19620 0.20728 0.21124 0.21512 0.22113 0.23352 0.23619 0.23911 0.24661 0.25407 0.26369 0.26939 0.27867 0.28631 0.29120 0.30268 0.30871 0.30966 0.32272 0.33462 0.35303 0.36895 0.38322 0.38569 0.40310 0.41531 0.42590 0.47554 0.47817 0.48610 0.49824 0.51346 0.52731 0.55190 0.56430 0.57944 0.60915 0.63825 0.67111 0.67673 0.74770 0.75821 0.76747 0.77805 0.79972 0.80850 0.81888 0.83158 0.85336 0.86910 0.87916 0.88481 0.89339 0.92588 0.95324 0.95494 0.95680 0.96206 0.96357 0.97265 0.97841 0.99413 1.00117 1.00738 1.03483 1.07083 1.12315 1.15447 1.15871 1.18041 1.20386 1.22306 1.28052 1.31955 1.40721 4.99420 5.03140 5.16960 7.30931 22.14291 22.31825 22.37386 22.39403 22.40766 22.43992 22.44951 22.49505 22.50707 22.52331 22.54148 22.58163 22.61581 22.64843 31.35358 191.56873</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">S N 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.288235 -0.153547 0.219983 0.393353 -0.395833 -0.231161 -0.312636 -0.291619 -0.567765 -0.044450 0.439348 -0.341513 -0.640553 -0.786915 -0.587941 -0.651459 0.263523 0.256977 0.262060 0.277388 0.263069 0.269288 0.262233 0.241272 0.256401 0.247382 0.252071 0.252716 0.239925 0.284424 0.288295 0.246991 0.245808 0.254648</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.288235 -0.153547 0.219983 0.393353 0.124666 -0.231161 -0.050576 -0.014231 -0.304696 0.224838 0.439348 -0.079279 0.104502 -0.042202 -0.015221 0.095989</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.15959555e-01 -3.42399044e-01 -3.08393761e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15168168e+02 -7.64467397e+00 1.73556100e+02 1.44392219e+00 -6.81980649e+00 8.98423154e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.2228 -6.1623 -0.0018 -0.0011 -0.0005 5.0202 26.9066 64.7364 70.8013</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">26.7914 64.7313 70.7891 79.3417 95.4529 106.0189 111.9298 176.0213 183.7477 196.6082 220.8298 236.0706 246.4043 301.7825 326.2915 344.9262 377.0845 405.5272 420.6990 482.5157 508.0873 528.2285 533.1874 556.3180 590.4281 610.9374 661.8887 704.1835 732.4538 765.8564 791.9582 800.7480 817.4137 834.0513 848.8757 902.5671 926.4265 962.0629 977.5409 984.1656 992.9283 1010.8852 1035.8495 1044.9997 1052.3006 1069.0956 1086.1190 1103.3970 1163.5977 1177.7794 1190.6236 1203.3679 1236.7674 1249.0492 1267.6746 1278.2991 1291.1151 1311.9712 1346.8681 1377.3189 1386.6560 1399.3759 1407.1017 1407.4034 1420.4333 1450.8591 1464.6367 1465.7717 1467.8473 1469.2972 1473.3599 1479.0749 1482.3405 1509.6700 1517.8087 1572.2669 1592.5898 1629.1423 2989.6707 3000.9134 3003.2456 3031.6336 3041.7106 3068.4639 3092.3469 3095.8267 3101.1824 3104.7750 3105.1226 3114.6956 3126.8018 3143.4646 3146.4629 3157.5182 3188.9744 3210.2942</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">3.8694 3.5931 2.9953 1.1459 3.1628 1.9573 3.2329 3.8108 3.1808 1.0800 4.1088 1.1308 4.0888 3.4492 3.5632 3.8985 3.9478 3.6854 3.3000 3.7529 3.9345 5.1892 3.3900 3.8774 4.9825 4.8928 4.2108 5.3681 4.2891 3.2048 1.3197 1.1601 1.4676 1.2881 3.0985 1.4399 3.0155 2.5231 1.3373 1.8325 1.3952 1.5522 1.2044 4.1427 1.5939 2.2943 1.9968 2.0271 2.6043 1.6421 1.4754 1.4273 1.6782 1.2284 1.2642 2.3200 1.5258 1.8014 1.3928 3.1529 2.3507 1.2025 1.2168 1.2324 6.4135 1.1348 1.4089 1.0441 1.1422 1.0369 1.5476 1.0486 1.0507 2.3910 1.1623 6.5933 6.3561 6.0670 1.0385 1.0363 1.0363 1.0561 1.0642 1.0972 1.1003 1.0987 1.1043 1.0992 1.0998 1.1023 1.1085 1.0923 1.0916 1.0925 1.0941 1.0942</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0016 0.0089 0.0088 0.0043 0.0170 0.0130 0.0239 0.0696 0.0633 0.0246 0.1181 0.0371 0.1463 0.1851 0.2235 0.2733 0.3307 0.3571 0.3441 0.5148 0.5984 0.8531 0.5678 0.7070 1.0234 1.0760 1.0869 1.5683 1.3557 1.1075 0.4877 0.4383 0.5778 0.5279 1.3155 0.6911 1.5248 1.3759 0.7529 1.0458 0.8105 0.9346 0.7614 2.6654 1.0399 1.5450 1.3879 1.4541 2.0775 1.3420 1.2322 1.2178 1.5124 1.1291 1.1970 2.2336 1.4986 1.8269 1.4886 3.5240 2.6631 1.3874 1.4195 1.4383 7.6241 1.4074 1.7807 1.3217 1.4500 1.3188 1.9793 1.3516 1.3603 3.2106 1.5776 9.6029 9.4984 9.4874 5.4687 5.4983 5.5071 5.7188 5.8010 6.0867 6.1991 6.2042 6.2576 6.2432 6.2475 6.3005 6.3853 6.3595 6.3675 6.4174 6.5554 6.6444</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.6876 0.8742 0.2080 1.4495 0.4022 1.0307 0.3207 2.0830 0.2776 0.0585 1.4467 0.0468 0.9901 1.7289 0.0842 5.4381 8.7509 1.1223 7.5362 8.7691 7.5878 6.3514 3.1846 1.5623 6.1808 4.4056 4.8610 2.3438 4.4402 2.8401 5.3904 15.7181 28.4748 27.7844 9.5790 11.2559 1.5232 5.6490 0.3096 32.5591 3.0916 9.5727 2.0201 26.7636 13.4064 6.1484 16.6332 51.7856 39.3579 10.1542 21.2486 14.0108 1.2213 0.0093 16.2167 59.5995 1.9574 11.6940 2.9719 3.6741 11.1720 19.7096 49.0968 0.5501 23.2282 37.7679 23.2920 18.2076 9.8784 22.6320 14.5285 11.3936 3.0450 86.3251 29.1576 131.1096 114.9221 5.7250 5.3536 8.5307 6.2781 7.9354 6.2208 6.9987 1.6361 7.1948 2.1117 11.1031 12.4107 13.8093 17.1702 3.4317 3.8556 0.6329 2.4941 0.4243</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">16 7 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 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">0.00 0.01 0.13 0.01 0.00 0.06 0.00 0.00 0.02 0.00 0.01 0.05 0.01 0.00 0.02 0.00 0.01 0.11 0.01 -0.01 -0.04 0.00 0.01 0.13 0.00 0.00 0.01 0.00 0.02 0.16 0.00 -0.01 -0.07 0.00 -0.01 -0.09 -0.03 0.04 0.00 0.00 -0.01 -0.13 0.00 -0.02 -0.11 -0.02 -0.03 -0.33 0.02 -0.02 0.05 0.03 -0.03 -0.01 0.01 -0.01 -0.06 0.00 0.02 0.17 0.00 0.00 0.03 0.00 0.03 0.22 0.00 -0.02 -0.15 -0.04 0.05 -0.03 -0.03 0.03 -0.03 -0.04 0.06 0.03 -0.05 0.02 -0.18 0.05 -0.06 -0.17 0.00 -0.01 -0.09 0.14 -0.06 -0.10 -0.15 0.03 -0.09 -0.16 0.00 -0.34 0.13 -0.07 -0.35 -0.02 -0.05 -0.46 -0.02 0.01 0.20 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 -0.02 -0.08 0.00 -0.04 -0.11 -0.01 -0.02 0.02 0.00 0.00 0.06 -0.01 -0.04 -0.13 -0.01 -0.02 -0.07 -0.01 -0.03 -0.06 -0.01 0.00 0.03 0.00 0.01 0.09 0.09 0.06 -0.18 -0.01 0.02 0.09 0.01 0.01 -0.04 0.00 0.05 -0.01 -0.02 -0.10 -0.16 -0.03 -0.08 -0.10 0.01 0.00 0.11 -0.01 -0.05 -0.20 -0.02 -0.02 -0.13 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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">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000018998 -0.000033190 -0.000012886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000022021 0.000036115 -0.000010162</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000101224 -0.000088490 0.000046821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000016052 0.000000050 -0.000003538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000010049 0.000045571 -0.000038259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000003249 0.000006062 -0.000014333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000002509 0.000025620 -0.000002739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000005787 -0.000006760 0.000010075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000002814 -0.000013344 0.000001850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000006171 -0.000001562 -0.000000939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000028930 -0.000034101 0.000002864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000030995 0.000048822 0.000001987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000025429 -0.000005383 0.000011130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000004703 -0.000018236 -0.000001852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">0.000006899 0.000004894 0.000015825</array>
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                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.562342"
                        y3="-0.798618"
                        z3="-0.101492"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.816174"
                        y3="-0.474445"
                        z3="-0.035661"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.205367"
                        y3="0.88347"
                        z3="0.253829"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.961265"
                        y3="-2.211334"
                        z3="-0.44006"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.535743"
                        y3="0.142766"
                        z3="0.16666"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.834948"
                        y3="-1.447341"
                        z3="-0.244767"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.179955"
                        y3="1.849352"
                        z3="0.496925"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.590636"
                        y3="1.229964"
                        z3="0.302001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.160361"
                        y3="1.484247"
                        z3="0.465084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.594531"
                        y3="0.277797"
                        z3="0.081541"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.181369"
                        y3="-1.068923"
                        z3="-0.187229"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.016607"
                        y3="-3.121272"
                        z3="0.801538"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.064953"
                        y3="0.6300"
                        z3="0.126475"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.251287"
                        y3="1.228396"
                        z3="0.365451"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.73722"
                        y3="0.863347"
                        z3="0.263527"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.945318"
                        y3="-2.168253"
                        z3="-0.936306"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.251237"
                        y3="-2.585576"
                        z3="-1.192952"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.598133"
                        y3="-2.494743"
                        z3="-0.439125"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.457953"
                        y3="2.884361"
                        z3="0.721823"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.858704"
                        y3="2.26999"
                        z3="0.519903"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.934266"
                        y3="2.223553"
                        z3="0.670414"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.949452"
                        y3="-1.833695"
                        z3="-0.349695"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.037558"
                        y3="-3.191007"
                        z3="1.305266"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.314812"
                        y3="-4.137405"
                        z3="0.490615"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.760212"
                        y3="-2.761451"
                        z3="1.532425"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.592221"
                        y3="0.038105"
                        z3="0.897152"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.555722"
                        y3="0.408521"
                        z3="-0.839189"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.225924"
                        y3="1.696754"
                        z3="0.35035"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.998804"
                        y3="1.633507"
                        z3="1.358611"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.943203"
                        y3="1.922182"
                        z3="-0.433281"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.992831"
                        y3="0.44303"
                        z3="-0.723707"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.041689"
                        y3="0.146787"
                        z3="1.045185"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.335157"
                        y3="1.781885"
                        z3="0.402238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.22149999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18NS/c1-4-15-13-8-6-11(3)10-12(13)7-9-14(15)16-5-2/h6-10H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,14,5,15,12,8,7,10,9,11,4,3,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34SNC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s3;s4;s4;s6s8;s9;s7s11;s5;s11;s1;s15;s5;s5;s7;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
