<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178425</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.7407"
                        y3="-2.0221"
                        z3="-0.5761"/>
                  <atom elementType="O" id="a2" x3="2.1109" y3="2.0800" z3="0.4733"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.3309"
                        y3="3.2931"
                        z3="-1.1947"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.5864"
                        y3="-0.1483"
                        z3="0.0685"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.5068"
                        y3="1.6949"
                        z3="0.4885"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.3769"
                        y3="-2.2617"
                        z3="-0.3323"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2615"
                        y3="0.6496"
                        z3="-0.1513"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.2013"
                        y3="-0.7370"
                        z3="0.3183"/>
                  <atom elementType="C" id="a9" x3="1.7206" y3="0.9450" z3="0.1920"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.9970"
                        y3="-0.0275"
                        z3="0.3081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3491"
                        y3="-1.4764"
                        z3="-0.2656"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6903"
                        y3="-0.9903"
                        z3="0.1532"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.5435"
                        y3="-1.4043"
                        z3="-0.0230"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3512"
                        y3="-1.8435"
                        z3="1.0344"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.3901"
                        y3="-0.3683"
                        z3="-0.8787"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7353"
                        y3="2.9292"
                        z3="-0.0935"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7182"
                        y3="-2.0759"
                        z3="0.8830"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7572"
                        y3="-0.6007"
                        z3="-1.0298"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.4212"
                        y3="-1.4546"
                        z3="-0.1489"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.5843"
                        y3="3.8188"
                        z3="0.7745"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1787"
                        y3="0.7665"
                        z3="-1.2397"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0422"
                        y3="-0.8402"
                        z3="1.3850"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.1619"
                        y3="0.2440"
                        z3="1.3564"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.4224"
                        y3="0.7598"
                        z3="-0.3228"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.2096"
                        y3="-1.3658"
                        z3="-0.8916"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1049"
                        y3="-1.8217"
                        z3="0.8192"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.8378"
                        y3="1.5325"
                        z3="1.4356"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8152"
                        y3="-2.3341"
                        z3="1.8424"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.9089"
                        y3="0.2826"
                        z3="-1.6007"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.2352"
                        y3="-2.7411"
                        z3="1.5686"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.3041"
                        y3="-0.1216"
                        z3="-1.8367"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.4852"
                        y3="-1.6366"
                        z3="-0.2676"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.6696"
                        y3="4.8085"
                        z3="0.3175"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.5829"
                        y3="3.3854"
                        z3="0.8791"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.1267"
                        y3="3.9248"
                        z3="1.7622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C 14 H 15 N 3 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2336999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N3O2S/c1-9(18)16-11-12(10-5-3-2-4-6-10)20-14-15-7-8-17(14)13(11)19/h2-6,11-12,16H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,14,15,13,10,16,12,7,8,9,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.2,18.1,19.1/rA:35SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s17s18;s16;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s19;s20;s20;s20;/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-18478.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=000178425.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178425</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">8 11 9 16 9 10 11 7 16 27 11 13 8 9 21 12 22 13 23 24 14 15 25 26 17 28 18 29 20 19 30 19 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8272 1.7266 1.2328 1.2283 1.4001 1.4359 1.3899 1.4465 1.3836 1.0163 1.2952 1.4805 1.5354 1.5278 1.0978 1.5194 1.099 1.5178 1.0954 1.0949 1.3933 1.3933 1.0953 1.0948 1.3949 1.0867 1.3949 1.0847 1.5052 1.3946 1.0862 1.395 1.0862 1.086 1.0934 1.0936 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">8 9 9 10 7 7 16 11 5 5 5 8 8 9 1 1 1 7 7 12 2 2 4 4 4 4 13 13 23 1 1 4 8 8 14 6 6 6 10 10 25 12 12 17 12 12 18 3 3 5 14 14 19 15 15 19 17 17 18 16 16 16 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">11 10 11 11 16 27 27 13 8 9 21 9 21 21 7 12 22 12 22 22 4 7 7 13 23 24 23 24 24 4 6 6 14 15 15 10 25 26 25 26 26 17 28 28 18 29 29 5 20 20 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">99.7839 121.8093 131.4376 106.7517 123.1153 118.0148 118.7337 105.2726 110.931 105.5548 108.7549 113.1891 112.1277 105.9161 109.2718 109.5594 107.1474 114.3758 108.3539 107.8754 122.9092 122.1185 114.8217 103.9453 109.1739 110.2442 112.2958 112.7463 108.3447 120.2834 122.5703 117.146 119.8825 119.8844 120.2332 106.6893 109.5057 110.1193 111.1047 111.262 108.1555 119.8844 120.8481 119.2674 119.8727 122.5501 117.5591 125.9477 121.8451 112.1985 120.006 119.9994 119.9946 120.0047 120.0306 119.9637 119.999 120.006 119.995 109.7507 109.632 110.0027 109.1136 108.8053 109.5166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">11 11 11 8 8 10 10 11 11 9 9 9 11 11 11 9 9 10 10 16 16 16 27 27 27 7 7 27 27 13 13 11 11 11 5 5 5 9 9 9 21 21 21 5 5 8 8 21 21 1 1 7 7 22 22 4 4 4 23 23 23 24 24 24 8 8 15 15 8 8 14 14 12 12 28 28 12 12 29 29 3 3 3 5 5 5 14 14 30 30 15 15 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">8 8 8 11 11 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 16 16 16 16 11 11 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">7 12 22 4 6 2 7 2 7 13 23 24 13 23 24 1 6 1 6 8 9 21 8 9 21 3 20 3 20 1 4 10 25 26 1 12 22 1 12 22 1 12 22 2 4 2 4 2 4 14 15 14 15 14 15 6 25 26 6 25 26 6 25 26 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 33 34 35 33 34 35 18 32 18 32 17 32 17 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">52.4213 178.452 -64.7709 -22.2934 157.8627 2.1507 177.7705 -178.3419 -2.722 -176.4736 63.5122 -55.3956 3.912 -116.1022 124.99 -1.5793 178.2729 177.9836 -2.1642 -151.7831 85.255 -28.0192 32.5184 -90.4435 156.2823 -0.0013 178.9378 175.6679 -5.393 179.0749 -0.7736 3.2353 -117.0958 124.1001 177.2678 54.052 -66.3043 -64.2956 172.4886 52.1323 55.4559 -67.7599 171.8838 -24.7995 159.5422 -146.3102 38.0315 90.4413 -85.217 86.9581 -93.0569 -149.9813 30.0036 -29.3592 150.6257 -4.3934 114.9053 -124.5254 113.4837 -127.2176 -6.6483 -123.7804 -4.4818 116.0876 179.9897 -0.0389 0.0048 179.9762 -179.9802 1.6033 0.0047 -178.4118 -0.0092 179.9685 -179.981 -0.0033 -0.0098 -179.6529 178.4846 -1.1585 -5.7449 114.0872 -125.4272 175.2662 -64.9017 55.5838 0.0041 179.9161 -179.9736 -0.0616 0.0054 -179.9066 179.6488 -0.2632</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 60495 LenC2= 10645 LenP2D= 33997.</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= 238 RedAO= T EigKep= 9.30D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 37 out of a maximum of 206</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="99">0.00043 0.00186 0.00247 0.00626 0.00782 0.00983 0.01054 0.01520 0.01761 0.01953 0.02133 0.02156 0.02157 0.02158 0.02161 0.02169 0.02178 0.02214 0.02568 0.02709 0.03141 0.03861 0.04274 0.04623 0.04849 0.05262 0.05419 0.05641 0.05930 0.06039 0.07037 0.07048 0.07641 0.08532 0.08767 0.08929 0.11243 0.11945 0.14279 0.14885 0.15727 0.15977 0.15997 0.16004 0.16007 0.16098 0.16213 0.16950 0.17082 0.18029 0.19817 0.21882 0.21928 0.22011 0.22922 0.23467 0.23784 0.23927 0.24541 0.25313 0.26680 0.27277 0.27915 0.28210 0.29772 0.30292 0.31475 0.33161 0.33496 0.33899 0.34121 0.34203 0.34236 0.34301 0.34364 0.34499 0.34521 0.35199 0.35257 0.35271 0.35330 0.35419 0.36454 0.36610 0.39480 0.41813 0.42343 0.42478 0.43497 0.45226 0.46372 0.46417 0.46538 0.46889 0.47271 0.49447 0.65747 0.84448 0.89462</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.26314275D-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">0.00138369 0.00000213 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000204 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">3.67066 3.41596 2.39670 2.39872 2.61987 2.82426 2.71258 2.75868 2.63056 1.93348 2.46673 2.84183 2.94661 2.92945 2.09722 2.86094 2.08735 2.96004 2.08614 2.08183 2.68120 2.68168 2.08836 2.08370 2.66819 2.07345 2.66724 2.06852 2.87595 2.67192 2.07025 2.67310 2.06983 2.07070 2.08334 2.08707 2.08484 1.71109 2.13355 2.26882 1.88078 2.11240 2.03735 2.07009 1.87096 1.98803 1.88743 1.85794 1.92925 1.89270 1.90608 1.86722 1.86366 1.83740 2.04304 1.92359 1.91611 2.11375 2.13093 2.03851 1.77238 1.91675 1.91415 1.97508 1.99217 1.88987 2.10886 2.15920 2.01504 2.07432 2.12915 2.07913 1.86616 1.89825 1.90070 1.95584 1.95934 1.88229 2.10652 2.08629 2.09037 2.09671 2.09943 2.08659 2.12960 2.13818 2.01521 2.09258 2.09302 2.09759 2.10245 2.08516 2.09557 2.08896 2.09670 2.09752 1.90205 1.90313 1.97913 1.87424 1.90659 1.89587 0.90128 3.10175 -1.14517 -0.29379 2.83395 -0.10109 3.04002 3.05018 -0.09190 -2.97390 1.21439 -0.86046 0.15990 -1.93499 2.27335 -0.10812 3.04623 3.04207 -0.08677 -1.95181 2.17936 0.13306 1.56986 -0.58216 -2.62846 0.12737 -3.03463 2.88196 -0.28005 3.11705 -0.03771 0.14101 -1.97427 2.26188 2.93332 0.84472 -1.36099 -1.22076 2.97383 0.76811 0.86826 -1.22034 2.85713 -0.13670 3.00538 -2.32391 0.81816 1.87833 -1.26277 1.77193 -1.33247 -2.42077 0.75802 -0.21137 2.96741 -0.18096 1.89741 -2.26435 1.87222 -2.33260 -0.21117 -2.23893 -0.16056 1.96087 -3.11111 0.02847 -0.00563 3.13395 3.10958 -0.06464 0.00527 3.11424 0.00434 -3.13985 -3.13524 0.00376 -0.00369 3.13376 -3.11289 0.02456 -0.85442 1.18648 -2.98203 2.30770 -1.93459 0.18008 -0.00264 3.13936 3.14155 0.00036 0.00234 -3.13966 -3.13508 0.00610</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">-0.00019 0.00006 0.00001 0.00000 0.00004 0.00003 -0.00004 -0.00001 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00007 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00002 0.00001 -0.00009 0.00001 0.00001 0.00002 0.00001 0.00001 0.00010 -0.00002 -0.00006 -0.00001 -0.00001 -0.00002 0.00003 -0.00009 -0.00004 0.00010 0.00008 0.00004 -0.00005 0.00006 -0.00003 -0.00005 0.00004 0.00000 0.00003 0.00009 -0.00012 0.00000 0.00002 0.00005 -0.00004 -0.00001 0.00008 0.00002 -0.00005 0.00007 -0.00010 -0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00008 0.00002 -0.00002 0.00006 -0.00004 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00004 -0.00032 0.00029 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00012 0.00031 -0.00037 -0.00005 0.00012 0.00007 -0.00005 0.00002 -0.00024 -0.00021 -0.00015 -0.00027 -0.00033 -0.00045 -0.00078 -0.00092 -0.00087 -0.00063 -0.00077 -0.00073 0.00047 0.00045 0.00031 0.00029 0.00028 0.00033 0.00027 0.00031 0.00036 0.00031 0.00003 0.00025 -0.00003 0.00018 0.00021 0.00024 -0.00064 -0.00063 -0.00063 -0.00001 0.00002 0.00009 -0.00007 -0.00003 0.00004 -0.00007 -0.00004 0.00003 0.00006 0.00019 0.00007 0.00019 0.00013 0.00025 0.00060 0.00060 0.00055 0.00055 0.00047 0.00047 0.00077 0.00081 0.00081 0.00088 0.00092 0.00092 0.00082 0.00087 0.00087 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00006 -0.00003 -0.00006 0.00002 0.00001 0.00003 0.00001 0.00004 0.00003 0.00007 0.00006 -0.00354 -0.00400 -0.00373 -0.00376 -0.00422 -0.00395 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">-0.00020 0.00004 0.00000 0.00004 0.00005 0.00000 -0.00004 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00005 -0.00012 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00000 0.00003 0.00004 0.00000 0.00000 0.00001 -0.00013 0.00000 0.00001 0.00003 0.00000 0.00001 0.00013 -0.00003 -0.00006 -0.00002 0.00000 -0.00005 0.00006 -0.00014 -0.00001 0.00012 0.00011 -0.00010 0.00001 -0.00002 0.00005 -0.00001 0.00009 0.00001 0.00014 0.00008 -0.00026 0.00003 0.00004 0.00004 0.00000 -0.00005 0.00008 0.00010 -0.00004 0.00011 -0.00017 -0.00007 0.00008 -0.00003 -0.00005 0.00012 -0.00013 0.00001 -0.00003 0.00015 -0.00005 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00006 0.00004 0.00006 -0.00027 0.00022 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00009 0.00028 -0.00032 -0.00004 0.00012 -0.00004 -0.00026 -0.00011 -0.00030 -0.00044 -0.00009 -0.00028 -0.00052 -0.00072 -0.00112 -0.00133 -0.00128 -0.00077 -0.00098 -0.00093 0.00073 0.00086 0.00035 0.00047 0.00012 0.00013 0.00003 0.00020 0.00020 0.00010 -0.00003 0.00018 -0.00013 0.00008 0.00023 0.00010 -0.00061 -0.00065 -0.00066 0.00000 -0.00002 0.00012 -0.00003 -0.00005 0.00009 0.00010 0.00007 0.00022 0.00001 0.00020 0.00010 0.00030 0.00003 0.00023 0.00135 0.00123 0.00131 0.00119 0.00116 0.00104 0.00083 0.00099 0.00092 0.00105 0.00120 0.00113 0.00091 0.00106 0.00099 -0.00012 -0.00013 -0.00001 -0.00002 0.00009 0.00010 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00006 0.00004 0.00005 0.00003 -0.00396 -0.00438 -0.00411 -0.00417 -0.00459 -0.00433 0.00000 -0.00004 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">3.67046 3.41600 2.39670 2.39876 2.61992 2.82425 2.71254 2.75868 2.63052 1.93348 2.46675 2.84183 2.94667 2.92932 2.09724 2.86094 2.08737 2.96007 2.08613 2.08186 2.68116 2.68171 2.08835 2.08372 2.66823 2.07345 2.66723 2.06853 2.87583 2.67192 2.07026 2.67313 2.06984 2.07070 2.08347 2.08704 2.08478 1.71107 2.13355 2.26877 1.88084 2.11226 2.03734 2.07021 1.87107 1.98792 1.88743 1.85792 1.92929 1.89268 1.90617 1.86723 1.86380 1.83748 2.04278 1.92361 1.91615 2.11379 2.13093 2.03847 1.77246 1.91685 1.91411 1.97519 1.99201 1.88980 2.10894 2.15917 2.01500 2.07443 2.12902 2.07914 1.86614 1.89839 1.90065 1.95582 1.95934 1.88225 2.10650 2.08631 2.09038 2.09673 2.09937 2.08663 2.12967 2.13791 2.01543 2.09259 2.09301 2.09758 2.10242 2.08519 2.09557 2.08897 2.09669 2.09753 1.90208 1.90304 1.97941 1.87392 1.90655 1.89598 0.90124 3.10149 -1.14528 -0.29410 2.83351 -0.10118 3.03974 3.04965 -0.09262 -2.97502 1.21306 -0.86174 0.15914 -1.93597 2.27242 -0.10739 3.04709 3.04241 -0.08630 -1.95168 2.17948 0.13309 1.57006 -0.58196 -2.62836 0.12734 -3.03445 2.88183 -0.27996 3.11728 -0.03761 0.14041 -1.97492 2.26122 2.93332 0.84470 -1.36087 -1.22078 2.97378 0.76821 0.86836 -1.22026 2.85735 -0.13669 3.00559 -2.32381 0.81846 1.87837 -1.26254 1.77328 -1.33124 -2.41946 0.75920 -0.21021 2.96845 -0.18012 1.89840 -2.26343 1.87326 -2.33140 -0.21004 -2.23802 -0.15950 1.96186 -3.11123 0.02833 -0.00563 3.13393 3.10967 -0.06454 0.00524 3.11422 0.00436 -3.13984 -3.13520 0.00378 -0.00363 3.13380 -3.11284 0.02459 -0.85838 1.18210 -2.98614 2.30352 -1.93918 0.17576 -0.00264 3.13932 3.14157 0.00034 0.00229 -3.13967 -3.13511 0.00612</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">0.000034 0.000009 0.007413 0.001384</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">-1.016301e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">8 11 9 16 9 10 11 7 16 27 11 13 8 9 21 12 22 13 23 24 14 15 25 26 17 28 18 29 20 19 30 19 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.9424 1.8076 1.2683 1.2693 1.3864 1.4945 1.4354 1.4598 1.392 1.0232 1.3053 1.5038 1.5593 1.5502 1.1098 1.5139 1.1046 1.5664 1.1039 1.1017 1.4188 1.4191 1.1051 1.1026 1.4119 1.0972 1.4114 1.0946 1.5219 1.4139 1.0955 1.4145 1.0953 1.0958 1.1025 1.1044 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">8 9 9 10 7 7 16 11 5 5 5 8 8 9 1 1 1 7 7 12 2 2 4 4 4 4 13 13 23 1 1 4 8 8 14 6 6 6 10 10 25 12 12 17 12 12 18 3 3 5 14 14 19 15 15 19 17 17 18 16 16 16 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">11 10 11 11 16 27 27 13 8 9 21 9 21 21 7 12 22 12 22 22 4 7 7 13 23 24 23 24 24 4 6 6 14 15 15 10 25 26 25 26 26 17 28 28 18 29 29 5 20 20 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">98.0384 122.2435 129.9938 107.7609 121.0317 116.7314 118.6074 107.1981 113.9055 108.1415 106.4519 110.5376 108.4436 109.2104 106.9838 106.78 105.2753 117.0576 110.2134 109.7852 121.1088 122.093 116.7982 101.5496 109.8218 109.6725 113.1636 114.1431 108.2815 120.829 123.7131 115.4535 118.8497 121.9912 119.1254 106.9231 108.7615 108.902 112.0613 112.2621 107.8471 120.695 119.5356 119.7693 120.1327 120.2885 119.5526 122.0173 122.5087 115.4632 119.8959 119.921 120.183 120.4613 119.4708 120.0674 119.6888 120.132 120.1792 108.9794 109.0415 113.3961 107.386 109.2398 108.6253</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">11 11 11 8 8 10 10 11 11 9 9 9 11 11 11 9 9 10 10 16 16 16 27 27 27 7 7 27 27 13 13 11 11 11 5 5 5 9 9 9 21 21 21 5 5 8 8 21 21 1 1 7 7 22 22 4 4 4 23 23 23 24 24 24 8 8 15 15 8 8 14 14 12 12 28 28 12 12 29 29 3 3 3 5 5 5 14 14 30 30 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">8 8 8 11 11 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 16 16 16 16 11 11 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">7 12 22 4 6 2 7 2 7 13 23 24 13 23 24 1 6 1 6 8 9 21 8 9 21 3 20 3 20 1 4 10 25 26 1 12 22 1 12 22 1 12 22 2 4 2 4 2 4 14 15 14 15 14 15 6 25 26 6 25 26 6 25 26 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 33 34 35 33 34 35 18 32 18 32 17 32 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">51.6395 177.7169 -65.6133 -16.8331 162.3735 -5.7922 174.1803 174.7622 -5.2653 -170.3921 69.5792 -49.3007 9.1618 -110.8668 130.2533 -6.1947 174.5362 174.2977 -4.9714 -111.8303 124.868 7.6236 89.9465 -33.3552 -150.5996 7.2978 -173.8717 165.124 -16.0455 178.5939 -2.1606 8.0793 -113.1176 129.5961 168.0668 48.3991 -77.9791 -69.9443 170.388 44.0097 49.7476 -69.9201 163.7016 -7.8322 172.1956 -133.1505 46.8773 107.6205 -72.3517 101.5242 -76.345 -138.6998 43.4311 -12.1108 170.02 -10.368 108.7137 -129.7375 107.27 -133.6483 -12.0994 -128.2812 -9.1996 112.3493 -178.2535 1.6311 -0.3223 179.5623 178.1656 -3.7038 0.3022 178.4328 0.2485 -179.8999 -179.6359 0.2157 -0.2112 179.5513 -178.3556 1.407 -48.9546 67.9803 -170.8577 132.2212 -110.8438 10.3181 -0.1515 179.872 179.9974 0.0208 0.134 -179.8895 -179.6271</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.7407"
                                 y3="-2.0221"
                                 z3="-0.5761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.1109" y3="2.0800" z3="0.4733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.3309"
                                 y3="3.2931"
                                 z3="-1.1947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.5864"
                                 y3="-0.1483"
                                 z3="0.0685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.5068"
                                 y3="1.6949"
                                 z3="0.4885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.3769"
                                 y3="-2.2617"
                                 z3="-0.3323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.2615"
                                 y3="0.6496"
                                 z3="-0.1513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.2013"
                                 y3="-0.7370"
                                 z3="0.3183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.7206" y3="0.9450" z3="0.1920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.9970"
                                 y3="-0.0275"
                                 z3="0.3081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3491"
                                 y3="-1.4764"
                                 z3="-0.2656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.6903"
                                 y3="-0.9903"
                                 z3="0.1532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.5435"
                                 y3="-1.4043"
                                 z3="-0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3512"
                                 y3="-1.8435"
                                 z3="1.0344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.3901"
                                 y3="-0.3683"
                                 z3="-0.8787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.7353"
                                 y3="2.9292"
                                 z3="-0.0935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7182"
                                 y3="-2.0759"
                                 z3="0.8830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.7572"
                                 y3="-0.6007"
                                 z3="-1.0298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.4212"
                                 y3="-1.4546"
                                 z3="-0.1489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.5843"
                                 y3="3.8188"
                                 z3="0.7745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.1787"
                                 y3="0.7665"
                                 z3="-1.2397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.0422"
                                 y3="-0.8402"
                                 z3="1.3850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.1619"
                                 y3="0.2440"
                                 z3="1.3564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.4224"
                                 y3="0.7598"
                                 z3="-0.3228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.2096"
                                 y3="-1.3658"
                                 z3="-0.8916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.1049"
                                 y3="-1.8217"
                                 z3="0.8192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.8378"
                                 y3="1.5325"
                                 z3="1.4356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.8152"
                                 y3="-2.3341"
                                 z3="1.8424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.9089"
                                 y3="0.2826"
                                 z3="-1.6007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.2352"
                                 y3="-2.7411"
                                 z3="1.5686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.3041"
                                 y3="-0.1216"
                                 z3="-1.8367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.4852"
                                 y3="-1.6366"
                                 z3="-0.2676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.6696"
                                 y3="4.8085"
                                 z3="0.3175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.5829"
                                 y3="3.3854"
                                 z3="0.8791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.1267"
                                 y3="3.9248"
                                 z3="1.7622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2336999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O2S/c1-9(18)16-11-12(10-5-3-2-4-6-10)20-14-15-7-8-17(14)13(11)19/h2-6,11-12,16H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,14,15,13,10,16,12,7,8,9,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.2,18.1,19.1/rA:35SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s17s18;s16;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.450383 0.000000 5.457320 3.196283 0.000000 2.707996 2.314149 4.685034 0.000000 4.062723 2.645919 2.327734 3.625144 0.000000 2.658270 4.593703 6.734042 2.291722 5.604598 0.000000 2.747375 2.420010 2.903052 2.467816 1.446472 4.267803 0.000000 1.827238 3.647709 4.306701 2.860112 2.456916 3.943540 1.535372 0.000000 3.217742 1.232757 3.412501 1.400060 2.368876 3.647073 1.527773 2.557103 0.000000 3.919659 2.833059 5.658225 1.435895 4.825290 2.405470 3.824065 4.257842 2.478151 0.000000 1.726601 3.640150 5.549212 1.389886 4.333818 1.295190 2.981780 2.718859 2.543145 2.268043 0.000000 2.739754 4.896767 4.691729 4.359622 2.953540 5.246778 2.567395 1.519388 3.921878 5.770300 4.090041 0.000000 3.892157 4.278341 6.870096 2.327262 5.947453 1.480458 4.750841 4.803634 3.678886 1.517850 2.208946 6.250016 0.000000 3.490767 5.968167 5.952744 5.309102 4.027418 5.903718 3.801004 2.521748 5.006488 6.642666 4.890561 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
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                           </atom>
                           <atom elementType="O"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                           </atom>
                           <atom elementType="N"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                                 x3="2.407439"
                                 y3="-1.4419"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.687723"
                                 y3="-0.914043"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="4.665529"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.406826"
                                 y3="-1.677026"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a15"
                                 x3="-2.370384"
                                 y3="-0.412901"
                                 z3="-0.975413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.147909"
                                 y3="2.688634"
                                 z3="-0.119226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.785085"
                                 y3="-1.931859"
                                 z3="0.948798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.74808"
                                 y3="-0.668556"
                                 z3="-1.145002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.459681"
                                 y3="-1.428271"
                                 z3="-0.187198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.78299"
                                 y3="3.853045"
                                 z3="0.627076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.319001"
                                 y3="0.885209"
                                 z3="-1.037704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.083103"
                                 y3="-1.010305"
                                 z3="1.387683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.315011"
                                 y3="-0.212286"
                                 z3="1.587566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.562645"
                                 y3="0.814192"
                                 z3="0.145231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.246938"
                                 y3="-1.112386"
                                 z3="-1.1821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.301235"
                                 y3="-2.045405"
                                 z3="0.337945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.130573"
                                 y3="2.10056"
                                 z3="1.603472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.884082"
                                 y3="-2.073881"
                                 z3="1.998512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.840255"
                                 y3="0.199416"
                                 z3="-1.711763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.328292"
                                 y3="-2.521163"
                                 z3="1.69568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.265826"
                                 y3="-0.270287"
                                 z3="-2.024219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.528785"
                                 y3="-1.625488"
                                 z3="-0.324392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.568705"
                                 y3="4.787457"
                                 z3="0.082684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.879376"
                                 y3="3.720302"
                                 z3="0.63598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.431344"
                                 y3="3.950083"
                                 z3="1.668271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2336999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O2S/c1-9(18)16-11-12(10-5-3-2-4-6-10)20-14-15-7-8-17(14)13(11)19/h2-6,11-12,16H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,14,15,13,10,16,12,7,8,9,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.2,18.1,19.1/rA:35SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s17s18;s16;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.553111 0.000000 4.916504 4.423075 0.000000 2.826230 2.312459 5.064270 0.000000 4.180015 2.701921 2.328650 3.711230 0.000000 2.755141 4.618589 6.705123 2.318392 5.716730 0.000000 2.823796 2.469975 2.826840 2.502605 1.459833 4.309604 0.000000 1.942430 3.620962 3.814983 2.933246 2.531266 4.089022 1.559281 0.000000 3.292483 1.268277 4.023161 1.386374 2.437925 3.653363 1.550197 2.555480 0.000000 4.095291 2.847055 6.338688 1.494532 4.960431 2.467074 3.911806 4.387337 2.523199 0.000000 1.807648 3.681488 5.498913 1.435434 4.441061 1.305335 3.023341 2.832423 2.557445 2.367050 0.000000 2.786221 4.906349 3.777985 4.428875 3.045073 5.366271 2.621271 1.513946 3.946986 5.894957 4.173521 0.000000 4.027947 4.316601 7.211873 2.371627 6.076915 1.503833 4.812934 4.960991 3.710798 1.566388 2.264122 6.387277 0.000000 3.679712 5.824784 5.001483 5.378419 4.038527 6.162405 3.810658 2.525474 4.960213 6.759481 5.067288 1.418830 7.216090 0.000000 3.440876 5.573509 3.145750 5.193595 3.383185 6.089083 3.130560 2.565590 4.635648 6.687409 4.916136 1.419084 7.137562 2.446805 0.000000 5.034667 3.731387 1.269347 4.803941 1.392034 6.720223 2.482751 3.551298 3.560657 6.036092 5.459630 3.653832 7.106567 4.709313 3.441950 0.000000 4.830314 7.109067 5.600199 6.737483 5.042013 7.432587 4.999593 3.832539 6.273122 8.143718 6.366196 2.460063 8.557172 1.411943 2.830406 5.426263 0.000000 4.646811 6.901984 4.026813 6.587884 4.530413 7.369055 4.498900 3.854249 6.016659 8.081426 6.243340 2.452947 8.488530 2.818281 1.411440 4.368504 2.445671 0.000000 5.233113 7.579807 5.193772 7.258321 5.250151 7.965972 5.281112 4.354053 6.723137 8.729071 6.871949 2.840954 9.125803 2.445984 2.453043 5.284067 1.413919 1.414543 0.000000 6.468636 4.530069 2.450265 6.039953 2.464861 8.095681 3.834662 4.826377 4.698730 7.151748 6.836976 4.790543 8.364406 5.586866 4.594703 1.521889 6.130008 5.238961 5.976622 0.000000 2.858560 3.104586 2.319167 2.880449 2.068925 4.390004 1.109804 2.181279 2.183332 4.250943 3.182610 2.950698 4.965754 4.318279 2.986932 2.499554 5.359626 4.355094 5.376928 3.999738 0.000000 2.474602 3.576658 4.683861 2.968734 2.948376 4.141994 2.200376 1.104579 2.681683 4.249414 2.990886 2.155050 4.893660 2.591588 3.458426 4.179512 4.000595 4.605350 4.826161 5.264314 3.087252 0.000000 4.665387 2.948265 6.903791 2.138042 5.221587 3.148442 4.344148 4.705235 2.899675 1.103935 3.046265 6.209175 2.243352 6.895499 7.162655 6.416539 8.305210 8.525758 9.034580 7.391555 4.905572 4.311130 0.000000 4.831870 2.759439 6.285385 2.134437 5.098969 3.301255 4.207139 5.005201 2.766039 1.101659 3.175303 6.484922 2.253629 7.465143 7.129411 6.016137 8.824461 8.539988 9.302769 7.052226 4.406007 4.993874 1.787543 0.000000 4.625648 4.850987 7.483915 3.058915 6.629304 2.133498 5.367997 5.680689 4.302334 2.230512 2.952204 7.066747 1.105110 8.012179 7.652163 7.514754 9.316099 9.006037 9.762584 8.794800 5.319380 5.768830 3.057730 2.437574 0.000000 4.735936 5.028040 8.200146 3.210843 6.897393 2.133467 5.672721 5.666267 4.524999 2.231155 3.057835 7.082091 1.102644 7.756308 7.952592 8.013213 9.107538 9.272806 9.794494 9.222882 5.941680 5.422388 2.427862 2.959720 1.784378 0.000000 4.783902 2.410828 3.218915 3.888173 1.023153 6.041877 2.126417 3.062191 2.555281 4.954832 4.815016 3.686012 6.228504 4.436888 4.240860 2.085304 5.481283 5.320570 5.865179 2.599045 2.941940 3.125653 5.011261 5.080109 6.855659 6.949470 0.000000 3.832366 5.736892 5.723641 5.252783 4.357765 5.991296 4.074706 2.715927 4.939548 6.507805 4.978397 2.179873 6.969675 1.097223 3.440868 5.263869 2.176208 3.915496 3.439164 6.084366 4.777907 2.318215 6.485612 7.303143 7.867159 7.374759 4.544977 0.000000 3.445235 5.276253 2.405647 4.928313 3.204353 5.884653 2.870569 2.794759 4.351286 6.391384 4.726838 2.186060 6.848483 3.443333 1.094615 3.035083 3.924702 2.171264 3.440211 4.338485 2.363696 3.843085 6.995883 6.695037 7.227010 7.761534 4.186664 4.351545 0.000000 5.661208 7.895219 6.631158 7.534973 5.925744 8.155915 5.929027 4.701217 7.108262 8.883619 7.149468 3.450171 9.278086 2.176442 3.925928 6.367944 1.095530 3.440679 2.181033 6.946294 6.377468 4.673110 8.947028 9.621707 10.097093 9.736405 6.244171 2.503185 5.020214 0.000000 5.384532 7.561379 4.126088 7.297820 5.137290 8.056233 5.167297 4.733872 6.703182 8.783848 6.957078 3.441832 9.168243 3.913572 2.170952 4.701662 3.439588 1.095309 2.180173 5.495062 4.830013 5.576906 9.310163 9.155573 9.587021 10.012967 5.990107 5.010791 2.490310 4.348332 0.000000 6.266237 8.639449 6.014508 8.351623 6.239288 9.007641 6.348755 5.449744 7.806200 9.823205 7.939255 3.936718 10.196982 3.439960 3.445242 6.151895 2.180681 2.181750 1.095765 6.704521 6.403828 5.899402 10.126849 10.392764 10.821975 10.858377 6.836724 4.345205 4.342848 2.514778 2.514169 0.000000 7.158082 4.940600 2.708158 6.548884 3.251527 8.619933 4.498375 5.661942 5.222712 7.559718 7.408944 5.703312 8.788029 6.600486 5.367121 2.150092 7.128233 6.002080 6.860456 1.102455 4.477303 6.168107 7.866399 7.306450 9.102792 9.692742 3.405941 7.130766 4.933955 7.977030 6.106904 7.548100 0.000000 6.856970 5.477703 2.823813 6.813548 3.123635 8.755951 4.449348 5.174394 5.514803 8.019456 7.467664 4.808391 9.162208 5.439483 4.465313 2.152360 5.732808 4.815456 5.448191 1.104429 4.590053 5.632049 8.254089 8.004373 9.627942 10.012722 3.333995 6.034871 4.357558 6.494475 4.992365 6.043108 1.778431 0.000000 6.741105 4.253023 3.360404 6.018001 2.578081 8.188477 4.025688 4.982488 4.638762 7.016908 6.947891 5.098082 8.340569 5.737366 5.187147 2.206068 6.376126 5.883332 6.445175 1.103250 4.447411 5.194010 7.095945 6.934074 8.851704 9.112808 2.262065 6.049974 5.065506 7.090140 6.283335 7.200467 1.798374 1.793104 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4627830 0.2352997 0.1749670</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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 60495 LenC2= 10597 LenP2D= 33730.</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= 238 RedAO= T EigKep= 1.00D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 232 232 232 233 233 MxSgAt= 35 MxSgA2= 35.</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">-1253.62461212488</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1252.79011048497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.834501639914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.56919633662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.779085851651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.98292083678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.413724500158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.01196634683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029045510049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05429208457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042325737745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05674584833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002453763757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05698945895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243610621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05709677611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107317166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05711569568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018919569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05712168664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005990960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05718847448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066787831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05718846673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05718883532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05718901478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05718904391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05718904654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05718904668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05718904671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.05718904670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1254.05718905</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.250381038423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.339929346995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.136292675821e+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=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.40804341e-01 -5.10626204e-01 1.47596478e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024546989 -0.038851451 -0.024629278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018098868 0.027894871 0.012921919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018885737 0.001712361 -0.048089231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013872260 0.021384366 0.004348524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010221714 -0.002697053 -0.004773487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006962988 -0.013103673 -0.000924316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001965604 0.007833592 0.008980715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013012978 0.016944181 0.011986566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000526810 -0.036399172 -0.017303141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024686720 0.026446114 0.011961413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001499160 -0.008336244 0.000357460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024512373 0.006633045 -0.001810953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015244965 -0.010189458 -0.004563557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000153746 -0.006186824 0.009237470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005800261 0.004174137 -0.012921146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015933570 -0.002465829 0.037131103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005355999 -0.007477169 0.007605185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004906030 0.004010307 -0.007619154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013012609 -0.001980466 -0.001238640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002447665 0.006064976 0.003877720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003031401 -0.000006027 -0.006581368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002462552 -0.001022153 0.005601394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003560186 0.004496458 0.005048943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002410878 0.005659626 -0.000714845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005074726 -0.002790782 -0.004176763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003444888 -0.005358582 0.002360463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001621361 -0.000128074 0.003063271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005079922 -0.002374462 0.004363775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006010124 0.004562651 -0.001730140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002871212 -0.003930003 0.003988584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002949851 0.002964646 -0.004641822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006583624 -0.001151928 -0.000574726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000195240 0.002995947 -0.001822693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007631802 -0.001234743 0.003108357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000343845 0.001906812 0.008172398</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048089231</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012237350</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08739950210</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08746249747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062995367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08748888272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026385255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08748279192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006090801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08748967659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006884668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08748976740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08748981041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08748981189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08748981223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08748981231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</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">-1254.08748981</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.248925128678e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.289643298926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.112273664902e+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=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-88.115073 -18.764511 -18.739608 -14.071992 -14.036928 -14.006447 -10.029459 -10.010144 -10.007812 -9.974024 -9.968431 -9.958607 -9.945531 -9.930075 -9.916590 -9.914481 -9.914157 -9.911301 -9.908888 -9.906537 -7.715973 -5.739325 -5.734383 -5.725004 -0.983017 -0.953360 -0.928955 -0.859650 -0.830352 -0.794015 -0.764474 -0.717394 -0.700134 -0.681873 -0.674658 -0.663665 -0.610567 -0.598818 -0.579491 -0.558253 -0.543281 -0.532820 -0.504998 -0.481032 -0.470734 -0.461413 -0.450539 -0.434922 -0.424627 -0.413010 -0.411652 -0.401602 -0.397755 -0.385567 -0.381357 -0.377720 -0.376608 -0.367325 -0.361759 -0.357401 -0.352789 -0.345655 -0.331143 -0.324183 -0.320682 -0.311776 -0.307572 -0.301291 -0.247404 -0.241480 -0.234904 -0.234146 -0.226480 -0.222136 -0.212378 -0.210099 -0.075748 -0.059725 -0.045342 -0.034724 -0.022768 -0.011293 0.014847 0.054771 0.063364 0.079603 0.086510 0.090916 0.097302 0.099881 0.107432 0.111756 0.116326 0.127185 0.130044 0.137051 0.138976 0.146883 0.147381 0.155422 0.161038 0.163455 0.169997 0.182158 0.187322 0.201014 0.202388 0.217054 0.222858 0.225581 0.228057 0.236541 0.237987 0.246406 0.255727 0.265083 0.272896 0.277653 0.279279 0.281795 0.296065 0.301135 0.308048 0.311814 0.316522 0.321305 0.324585 0.337211 0.343987 0.353213 0.356820 0.360218 0.367208 0.369719 0.378925 0.386113 0.390371 0.392814 0.405688 0.409711 0.415827 0.425430 0.433048 0.440605 0.457898 0.464200 0.469193 0.478920 0.481680 0.493424 0.499696 0.509341 0.525995 0.542975 0.550131 0.563986 0.588025 0.593330 0.605508 0.610115 0.612347 0.624647 0.627667 0.646231 0.656328 0.662274 0.669109 0.684058 0.690714 0.720090 0.748610 0.773975 0.777326 0.792198 0.811742 0.818079 0.838177 0.862657 0.872389 0.881900 0.893046 0.899066 0.913146 0.920707 0.929766 0.936756 0.946322 0.960187 0.976886 0.991184 1.020926 1.042978 1.050795 1.056124 1.063416 1.072084 1.084486 1.112733 1.140364 1.156015 1.169907 1.178127 1.204908 1.245381 1.298554 1.318019 1.341871 1.344072 1.369121 1.499153 1.508799 1.540274 1.663959 1.706291 5.125383 5.143366 5.242308 7.454729 22.305515 22.397611 22.418460 22.452545 22.504599 22.524842 22.549522 22.595970 22.603728 22.605908 22.636403 22.670877 22.685777 22.774166 31.465819 31.484757 31.540487 41.529442 41.557585 191.711786</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">121.095878 29.117488 29.117560 22.044311 22.045093 22.046926 15.956521 15.958855 15.955864 15.956908 15.956985 15.958005 15.957406 15.955051 15.954730 15.955662 15.956229 15.955550 15.953972 15.955096 18.392886 17.452867 17.460408 17.473399 2.321086 2.441626 2.037540 2.107726 2.126391 1.552492 1.658692 1.629534 1.679977 1.615023 1.882980 1.603707 1.769725 1.632980 1.677762 1.405768 1.577904 1.478515 1.617701 1.476878 1.066542 1.102208 1.368894 1.495306 1.389664 1.648433 1.416294 1.190995 1.381999 1.493526 1.562100 1.245924 1.405950 1.734390 1.297667 1.548259 1.327725 1.969829 1.249705 1.532893 1.477152 1.462362 1.758973 1.466511 2.096248 1.940445 1.497920 1.243502 1.951995 1.975620 2.087014 2.148862 1.975220 1.884717 1.401464 1.973253 2.010696 2.104235 2.290822 1.342112 1.678659 1.384509 1.294693 1.399272 1.584463 1.411824 1.232441 1.603420 1.701581 1.307771 1.339870 1.286383 1.653159 1.196893 1.513650 1.576877 1.507916 1.776539 1.299101 1.655619 1.451114 1.267661 1.654003 1.304460 1.429141 1.175201 1.454080 1.449348 1.473922 1.409623 1.221846 1.363440 1.470720 1.477290 1.487653 1.760899 1.596972 1.532520 1.547777 1.601751 1.704619 1.667034 1.780048 1.876070 1.859754 2.146012 1.886191 2.133298 1.818655 2.041899 1.643140 2.084136 2.373282 2.281066 1.841912 2.125363 2.255811 2.097996 2.068973 2.460565 2.008235 2.195084 1.923780 2.465998 2.401699 2.647389 2.702693 2.826990 2.152704 2.075459 2.043591 2.094038 2.344350 2.102864 1.998208 2.851870 2.207742 2.587538 2.287709 2.257190 2.119232 2.260942 2.124625 2.286094 2.470557 2.708887 2.485379 2.480819 2.610668 2.489747 2.743067 2.670666 2.738310 2.730854 2.768985 2.796211 2.889764 2.945823 2.888949 2.913916 2.840116 2.670013 2.993403 2.978118 2.832143 3.015620 3.002307 2.730297 2.738764 2.697384 2.815928 2.691848 2.849271 2.748490 2.737945 2.772979 2.921733 2.741346 2.637866 2.863641 3.188084 2.919641 3.206429 2.795861 3.989081 3.558768 3.309412 3.507575 5.109569 5.140523 13.835500 13.881374 13.870787 29.782626 57.408217 57.405606 57.399974 57.407872 57.409567 57.411410 57.405901 57.381779 57.403657 57.386206 57.393752 57.387788 57.393784 57.381652 80.072386 80.074247 80.068960 105.844676 105.845150 495.291990</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.248925128678D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12272.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T20:08:47.000+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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.409252 -0.184318 -0.230613 -0.151680 -0.342661 -0.006771 -0.158313 -0.834051 0.195688 -0.372457 -0.221681 0.573206 -0.516646 -0.419357 -0.344884 0.255711 -0.235698 -0.265635 -0.239026 -0.817165 0.319322 0.311614 0.251885 0.264356 0.245347 0.243290 0.310782 0.249644 0.257441 0.237672 0.241089 0.240098 0.263400 0.238356 0.232805</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-14.00645 -10.02946 -10.01014 -10.00781 -9.97402 -9.96843 -9.95861 -9.94553 -9.93008 -9.91659 -9.91448 -9.91416 -9.91130 -9.90889 -9.90654 -7.71597 -5.73933 -5.73438 -5.72500 -0.98302 -0.95336 -0.92896 -0.85965 -0.83035 -0.79401 -0.76447 -0.71739 -0.70013 -0.68187 -0.67466 -0.66366 -0.61057 -0.59882 -0.57949 -0.55825 -0.54328 -0.53282 -0.50500 -0.48103 -0.47073 -0.46141 -0.45054 -0.43492 -0.42463 -0.41301 -0.41165 -0.40160 -0.39776 -0.38557 -0.38136 -0.37772 -0.37661 -0.36732 -0.36176 -0.35740 -0.35279 -0.34565 -0.33114 -0.32418 -0.32068 -0.31178 -0.30757 -0.30129 -0.24740 -0.24148 -0.23490 -0.23415 -0.22648 -0.22214 -0.21238 -0.21010</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.07575 -0.05973 -0.04534 -0.03472 -0.02277 -0.01129 0.01485 0.05477 0.06336 0.07960 0.08651 0.09092 0.09730 0.09988 0.10743 0.11176 0.11633 0.12718 0.13004 0.13705 0.13898 0.14688 0.14738 0.15542 0.16104 0.16345 0.17000 0.18216 0.18732 0.20101 0.20239 0.21705 0.22286 0.22558 0.22806 0.23654 0.23799 0.24641 0.25573 0.26508 0.27290 0.27765 0.27928 0.28179 0.29606 0.30114 0.30805 0.31181 0.31652 0.32130 0.32458 0.33721 0.34399 0.35321 0.35682 0.36022 0.36721 0.36972 0.37892 0.38611 0.39037 0.39281 0.40569 0.40971 0.41583 0.42543 0.43305 0.44060 0.45790 0.46420 0.46919 0.47892 0.48168 0.49342 0.49970 0.50934 0.52599 0.54297 0.55013 0.56399 0.58802 0.59333 0.60551 0.61012 0.61235 0.62465 0.62767 0.64623 0.65633 0.66227 0.66911 0.68406 0.69071 0.72009 0.74861 0.77398 0.77733 0.79220 0.81174 0.81808 0.83818 0.86266 0.87239 0.88190 0.89305 0.89907 0.91315 0.92071 0.92977 0.93676 0.94632 0.96019 0.97689 0.99118 1.02093 1.04298 1.05079 1.05612 1.06342 1.07208 1.08449 1.11273 1.14036 1.15601 1.16991 1.17813 1.20491 1.24538 1.29855 1.31802 1.34187 1.34407 1.36912 1.49915 1.50880 1.54027 1.66396 1.70629 5.12538 5.14337 5.24231 7.45473 22.30552 22.39761 22.41846 22.45255 22.50460 22.52484 22.54952 22.59597 22.60373 22.60591 22.63640 22.67088 22.68578 22.77417 31.46582 31.48476 31.54049 41.52944 41.55759 191.71179</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="238">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="238">-88.11507 -18.76451 -18.73961 -14.07199 -14.03693 -14.00645 -10.02946 -10.01014 -10.00781 -9.97402 -9.96843 -9.95861 -9.94553 -9.93008 -9.91659 -9.91448 -9.91416 -9.91130 -9.90889 -9.90654 -7.71597 -5.73933 -5.73438 -5.72500 -0.98302 -0.95336 -0.92896 -0.85965 -0.83035 -0.79401 -0.76447 -0.71739 -0.70013 -0.68187 -0.67466 -0.66366 -0.61057 -0.59882 -0.57949 -0.55825 -0.54328 -0.53282 -0.50500 -0.48103 -0.47073 -0.46141 -0.45054 -0.43492 -0.42463 -0.41301 -0.41165 -0.40160 -0.39776 -0.38557 -0.38136 -0.37772 -0.37661 -0.36732 -0.36176 -0.35740 -0.35279 -0.34565 -0.33114 -0.32418 -0.32068 -0.31178 -0.30757 -0.30129 -0.24740 -0.24148 -0.23490 -0.23415 -0.22648 -0.22214 -0.21238 -0.21010 -0.07575 -0.05973 -0.04534 -0.03472 -0.02277 -0.01129 0.01485 0.05477 0.06336 0.07960 0.08651 0.09092 0.09730 0.09988 0.10743 0.11176 0.11633 0.12718 0.13004 0.13705 0.13898 0.14688 0.14738 0.15542 0.16104 0.16345 0.17000 0.18216 0.18732 0.20101 0.20239 0.21705 0.22286 0.22558 0.22806 0.23654 0.23799 0.24641 0.25573 0.26508 0.27290 0.27765 0.27928 0.28179 0.29606 0.30114 0.30805 0.31181 0.31652 0.32130 0.32458 0.33721 0.34399 0.35321 0.35682 0.36022 0.36721 0.36972 0.37892 0.38611 0.39037 0.39281 0.40569 0.40971 0.41583 0.42543 0.43305 0.44060 0.45790 0.46420 0.46919 0.47892 0.48168 0.49342 0.49970 0.50934 0.52599 0.54297 0.55013 0.56399 0.58802 0.59333 0.60551 0.61012 0.61235 0.62465 0.62767 0.64623 0.65633 0.66227 0.66911 0.68406 0.69071 0.72009 0.74861 0.77398 0.77733 0.79220 0.81174 0.81808 0.83818 0.86266 0.87239 0.88190 0.89305 0.89907 0.91315 0.92071 0.92977 0.93676 0.94632 0.96019 0.97689 0.99118 1.02093 1.04298 1.05079 1.05612 1.06342 1.07208 1.08449 1.11273 1.14036 1.15601 1.16991 1.17813 1.20491 1.24538 1.29855 1.31802 1.34187 1.34407 1.36912 1.49915 1.50880 1.54027 1.66396 1.70629 5.12538 5.14337 5.24231 7.45473 22.30552 22.39761 22.41846 22.45255 22.50460 22.52484 22.54952 22.59597 22.60373 22.60591 22.63640 22.67088 22.68578 22.77417 31.46582 31.48476 31.54049 41.52944 41.55759 191.71179</array>
                        <matrix cols="238"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.324954 -0.246469 -0.288532 -0.170304 -0.372247 -0.025108 -0.110500 -0.714129 0.130659 -0.346263 -0.149869 0.582194 -0.500685 -0.425493 -0.358751 0.288593 -0.226760 -0.250046 -0.239990 -0.773913 0.308047 0.301272 0.253877 0.260981 0.244820 0.244321 0.318569 0.231555 0.283484 0.229411 0.235887 0.231899 0.255414 0.255823 0.217296</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.38115124e-02 2.12889699e-01 1.41034893e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1114 0.5411 3.5847</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6271</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.8449 -134.4260 -124.7509</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4602 -1.9553 -2.1999</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.1624 -13.4188 -3.7436 2.4602 -1.9553 -2.1999</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.9143 95.8348 17.6378 -47.6837 -4.1207 3.1601 -7.8553 3.3159 38.3466 -23.6924</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4467.8976 -2504.3876 -601.7698 214.9295 37.8684 152.7714 -106.1634 -23.0225 -105.5949 -1365.3500 -969.2895 -546.3396 -123.1944 -56.3892 70.9599</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">-1254.0874898</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.225E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.601E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.759814,-9.9765139,-2.7833002,1.8290772,-1.4537136,-1.6355651</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H15N3O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0438115 0.2128897 1.4103489</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.71006964"
                        y3="-1.93802362"
                        z3="-0.81910321">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013387 0.000001688 -0.000001999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004597 0.000004379 -0.000007765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013591 0.000009262 -0.000022245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000036466 -0.000011439 -0.000027012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013858 -0.000000164 0.000024984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000017501 0.000008522 0.000019290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000043073 0.000004014 -0.000035850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015458 -0.000019578 0.000003975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000042398 -0.000001512 0.000038489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032753 -0.000012828 0.000003495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000062553 0.000022880 0.000003343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012851 0.000007156 0.000028259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013295 -0.000017654 -0.000016743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010445 0.000009775 -0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011788 0.000003991 -0.000008363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013026 0.000003374 0.000032072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008255 0.000000758 -0.000004573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007695 0.000007338 -0.000011393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005611 -0.000000870 0.000008702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013098 -0.000055798 0.000004670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011092 0.000004829 -0.000001445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002830 -0.000007396 0.000003838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008443 0.000007808 0.000002906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008177 -0.000002017 -0.000005835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010663 0.000005302 0.000005655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004464 -0.000000920 0.000006272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008027 -0.000006222 0.000000463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001217 -0.000001762 0.000000376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000009826 -0.000001184 -0.000002846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002192 0.000000398 0.000000999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001886 -0.000001858 -0.000002474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002008 -0.000001838 -0.000000460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003903 0.000021584 -0.000013575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003587 0.000012215 -0.000012878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000006130 0.000007769 -0.000010345</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.23396709"
                        y3="1.84188721"
                        z3="1.21087973"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.29526347"
                        y3="2.51720385"
                        z3="-1.36828117"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.68183825"
                        y3="-0.19301397"
                        z3="0.20785664"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.41203044"
                        y3="1.80498415"
                        z3="0.66525133"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.45350322"
                        y3="-2.17204155"
                        z3="-0.72108053"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.35738418"
                        y3="0.72236"
                        z3="0.05941527"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.20289263"
                        y3="-0.69992393"
                        z3="0.36691647"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.82540649"
                        y3="0.844668"
                        z3="0.54218072"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.14693511"
                        y3="-0.14282821"
                        z3="0.49871374"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.40743911"
                        y3="-1.44190029"
                        z3="-0.4444146"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6877227"
                        y3="-0.91404256"
                        z3="0.16328398"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.66552867"
                        y3="-1.39541434"
                        z3="-0.28592618"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.40682595"
                        y3="-1.67702593"
                        z3="1.11922671"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37038446"
                        y3="-0.41290098"
                        z3="-0.9754128"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.14790921"
                        y3="2.68863417"
                        z3="-0.11922588"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.78508502"
                        y3="-1.93185886"
                        z3="0.9487983"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.74807974"
                        y3="-0.66855573"
                        z3="-1.14500236"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.45968075"
                        y3="-1.42827106"
                        z3="-0.18719805"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.78299013"
                        y3="3.8530451"
                        z3="0.6270756"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.31900101"
                        y3="0.88520937"
                        z3="-1.03770412"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.08310263"
                        y3="-1.01030523"
                        z3="1.38768313"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.31501147"
                        y3="-0.21228585"
                        z3="1.58756613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.56264521"
                        y3="0.81419189"
                        z3="0.14523134"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.24693777"
                        y3="-1.11238617"
                        z3="-1.18209952"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.30123493"
                        y3="-2.04540453"
                        z3="0.33794454"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.13057345"
                        y3="2.10056039"
                        z3="1.6034724"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.88408156"
                        y3="-2.07388147"
                        z3="1.99851179"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.8402553"
                        y3="0.19941579"
                        z3="-1.71176344"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.32829226"
                        y3="-2.52116293"
                        z3="1.6956798"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.26582615"
                        y3="-0.27028729"
                        z3="-2.0242191"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.5287853"
                        y3="-1.62548792"
                        z3="-0.3243925"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.5687055"
                        y3="4.78745735"
                        z3="0.08268429"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.87937634"
                        y3="3.72030175"
                        z3="0.63598008"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.43134444"
                        y3="3.95008341"
                        z3="1.66827148"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2336999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N3O2S/c1-9(18)16-11-12(10-5-3-2-4-6-10)20-14-15-7-8-17(14)13(11)19/h2-6,11-12,16H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,14,15,13,10,16,12,7,8,9,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.2,18.1,19.1/rA:35SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s17s18;s16;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178425</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H15N3O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.71007"
                        y3="-1.93802"
                        z3="-0.8191"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.23397"
                        y3="1.84189"
                        z3="1.21088"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.29526"
                        y3="2.5172"
                        z3="-1.36828"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.68184"
                        y3="-0.19301"
                        z3="0.20786"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.41203"
                        y3="1.80498"
                        z3="0.66525"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.4535"
                        y3="-2.17204"
                        z3="-0.72108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.35738"
                        y3="0.72236"
                        z3="0.05942"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.20289"
                        y3="-0.69992"
                        z3="0.36692"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.82541"
                        y3="0.84467"
                        z3="0.54218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.14694"
                        y3="-0.14283"
                        z3="0.49871"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.40744"
                        y3="-1.4419"
                        z3="-0.44442"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.68772"
                        y3="-0.91404"
                        z3="0.16328"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.66553"
                        y3="-1.39541"
                        z3="-0.28593"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.40683"
                        y3="-1.67703"
                        z3="1.11923"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37038"
                        y3="-0.4129"
                        z3="-0.97541"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.14791"
                        y3="2.68863"
                        z3="-0.11923"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.78509"
                        y3="-1.93186"
                        z3="0.9488"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.74808"
                        y3="-0.66856"
                        z3="-1.1450"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.45968"
                        y3="-1.42827"
                        z3="-0.1872"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.78299"
                        y3="3.85305"
                        z3="0.62708"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.3190"
                        y3="0.88521"
                        z3="-1.0377"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0831"
                        y3="-1.01031"
                        z3="1.38768"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.31501"
                        y3="-0.21229"
                        z3="1.58757"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.56264"
                        y3="0.81419"
                        z3="0.14523"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.24694"
                        y3="-1.11239"
                        z3="-1.1821"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.30124"
                        y3="-2.04541"
                        z3="0.33795"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.13057"
                        y3="2.10056"
                        z3="1.60347"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.88408"
                        y3="-2.07388"
                        z3="1.99851"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.84026"
                        y3="0.19942"
                        z3="-1.71176"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.32829"
                        y3="-2.52116"
                        z3="1.69568"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.26583"
                        y3="-0.27029"
                        z3="-2.02422"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.52879"
                        y3="-1.62549"
                        z3="-0.32439"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.56871"
                        y3="4.78746"
                        z3="0.08268"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.87938"
                        y3="3.7203"
                        z3="0.63598"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.43134"
                        y3="3.95008"
                        z3="1.66827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C 14 H 15 N 3 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2336999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N3O2S/c1-9(18)16-11-12(10-5-3-2-4-6-10)20-14-15-7-8-17(14)13(11)19/h2-6,11-12,16H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,14,15,13,10,16,12,7,8,9,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.2,18.1,19.1/rA:35SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s17s18;s16;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s19;s20;s20;s20;/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-10249.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=000178425-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178425</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000226 0.000054 0.038963 0.011595</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">-4.731767e-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">1674.3570194985</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.71007"
                                 y3="-1.938024"
                                 z3="-0.819103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.233967"
                                 y3="1.841887"
                                 z3="1.21088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.295263"
                                 y3="2.517204"
                                 z3="-1.368281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.681838"
                                 y3="-0.193014"
                                 z3="0.207857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.41203"
                                 y3="1.804984"
                                 z3="0.665251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.453503"
                                 y3="-2.172042"
                                 z3="-0.721081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.357384"
                                 y3="0.72236"
                                 z3="0.059415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.202893"
                                 y3="-0.699924"
                                 z3="0.366916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.825406"
                                 y3="0.844668"
                                 z3="0.542181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.146935"
                                 y3="-0.142828"
                                 z3="0.498714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.407439"
                                 y3="-1.4419"
                                 z3="-0.444415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.687723"
                                 y3="-0.914043"
                                 z3="0.163284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.665529"
                                 y3="-1.395414"
                                 z3="-0.285926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.406826"
                                 y3="-1.677026"
                                 z3="1.119227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.370384"
                                 y3="-0.412901"
                                 z3="-0.975413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.147909"
                                 y3="2.688634"
                                 z3="-0.119226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.785085"
                                 y3="-1.931859"
                                 z3="0.948798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.74808"
                                 y3="-0.668556"
                                 z3="-1.145002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.459681"
                                 y3="-1.428271"
                                 z3="-0.187198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.78299"
                                 y3="3.853045"
                                 z3="0.627076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.319001"
                                 y3="0.885209"
                                 z3="-1.037704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.083103"
                                 y3="-1.010305"
                                 z3="1.387683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.315011"
                                 y3="-0.212286"
                                 z3="1.587566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.562645"
                                 y3="0.814192"
                                 z3="0.145231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.246938"
                                 y3="-1.112386"
                                 z3="-1.1821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.301235"
                                 y3="-2.045405"
                                 z3="0.337945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.130573"
                                 y3="2.10056"
                                 z3="1.603472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.884082"
                                 y3="-2.073881"
                                 z3="1.998512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.840255"
                                 y3="0.199416"
                                 z3="-1.711763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.328292"
                                 y3="-2.521163"
                                 z3="1.69568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.265826"
                                 y3="-0.270287"
                                 z3="-2.024219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.528785"
                                 y3="-1.625488"
                                 z3="-0.324392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.568705"
                                 y3="4.787457"
                                 z3="0.082684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.879376"
                                 y3="3.720302"
                                 z3="0.63598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.431344"
                                 y3="3.950083"
                                 z3="1.668271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2336999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O2S/c1-9(18)16-11-12(10-5-3-2-4-6-10)20-14-15-7-8-17(14)13(11)19/h2-6,11-12,16H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,14,15,13,10,16,12,7,8,9,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.2,18.1,19.1/rA:35SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s17s18;s16;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.553111 0.000000 4.916504 4.423075 0.000000 2.826230 2.312459 5.064269 0.000000 4.180015 2.701920 2.328650 3.711230 0.000000 2.755140 4.618589 6.705123 2.318393 5.716730 0.000000 2.823796 2.469975 2.826840 2.502605 1.459832 4.309604 0.000000 1.942430 3.620962 3.814983 2.933246 2.531266 4.089022 1.559282 0.000000 3.292483 1.268277 4.023160 1.386374 2.437924 3.653364 1.550197 2.555480 0.000000 4.095291 2.847055 6.338688 1.494532 4.960430 2.467075 3.911807 4.387337 2.523199 0.000000 1.807648 3.681488 5.498912 1.435434 4.441061 1.305336 3.023341 2.832423 2.557445 2.367050 0.000000 2.786222 4.906349 3.777985 4.428875 3.045073 5.366271 2.621272 1.513946 3.946987 5.894957 4.173522 0.000000 4.027947 4.316600 7.211873 2.371628 6.076915 1.503834 4.812935 4.960992 3.710799 1.566388 2.264122 6.387278 0.000000 3.679712 5.824784 5.001483 5.378419 4.038527 6.162405 3.810658 2.525474 4.960213 6.759481 5.067288 1.418830 7.216091 0.000000 3.440876 5.573508 3.145750 5.193595 3.383185 6.089082 3.130560 2.565589 4.635647 6.687409 4.916136 1.419084 7.137562 2.446805 0.000000 5.034668 3.731387 1.269346 4.803940 1.392034 6.720223 2.482751 3.551298 3.560656 6.036091 5.459630 3.653833 7.106567 4.709313 3.441950 0.000000 4.830314 7.109067 5.600199 6.737482 5.042013 7.432586 4.999593 3.832538 6.273121 8.143718 6.366196 2.460063 8.557172 1.411943 2.830406 5.426263 0.000000 4.646812 6.901985 4.026814 6.587884 4.530413 7.369055 4.498900 3.854248 6.016659 8.081426 6.243340 2.452947 8.488531 2.818281 1.411441 4.368504 2.445670 0.000000 5.233114 7.579807 5.193772 7.258321 5.250151 7.965972 5.281112 4.354053 6.723136 8.729071 6.871949 2.840954 9.125803 2.445984 2.453043 5.284067 1.413919 1.414543 0.000000 6.468637 4.530069 2.450265 6.039953 2.464862 8.095682 3.834661 4.826377 4.698730 7.151747 6.836975 4.790543 8.364406 5.586866 4.594703 1.521889 6.130008 5.238961 5.976622 0.000000 2.858560 3.104587 2.319167 2.880449 2.068924 4.390004 1.109803 2.181279 2.183331 4.250943 3.182609 2.950698 4.965754 4.318279 2.986932 2.499554 5.359625 4.355094 5.376928 3.999739 0.000000 2.474602 3.576657 4.683861 2.968733 2.948375 4.141994 2.200376 1.104579 2.681682 4.249413 2.990885 2.155051 4.893660 2.591589 3.458426 4.179511 4.000595 4.605350 4.826161 5.264314 3.087252 0.000000 4.665386 2.948264 6.903790 2.138042 5.221586 3.148443 4.344148 4.705235 2.899675 1.103935 3.046265 6.209175 2.243352 6.895498 7.162654 6.416539 8.305210 8.525758 9.034579 7.391554 4.905572 4.311129 0.000000 4.831870 2.759439 6.285384 2.134437 5.098969 3.301255 4.207139 5.005202 2.766040 1.101659 3.175303 6.484923 2.253628 7.465143 7.129410 6.016136 8.824461 8.539988 9.302769 7.052226 4.406006 4.993874 1.787543 0.000000 4.625648 4.850987 7.483915 3.058915 6.629304 2.133499 5.367997 5.680690 4.302335 2.230512 2.952205 7.066748 1.105110 8.012180 7.652163 7.514754 9.316099 9.006037 9.762585 8.794800 5.319380 5.768830 3.057731 2.437574 0.000000 4.735936 5.028040 8.200146 3.210843 6.897392 2.133468 5.672721 5.666267 4.525000 2.231155 3.057836 7.082092 1.102645 7.756308 7.952592 8.013213 9.107538 9.272807 9.794494 9.222882 5.941680 5.422387 2.427862 2.959721 1.784379 0.000000 4.783901 2.410828 3.218915 3.888172 1.023153 6.041877 2.126417 3.062191 2.555280 4.954831 4.815015 3.686013 6.228503 4.436888 4.240859 2.085304 5.481283 5.320570 5.865179 2.599045 2.941939 3.125652 5.011260 5.080109 6.855659 6.949469 0.000000 3.832367 5.736892 5.723641 5.252783 4.357765 5.991297 4.074706 2.715927 4.939547 6.507805 4.978398 2.179872 6.969676 1.097223 3.440868 5.263869 2.176208 3.915496 3.439164 6.084366 4.777907 2.318215 6.485612 7.303144 7.867160 7.374759 4.544976 0.000000 3.445236 5.276252 2.405647 4.928313 3.204352 5.884653 2.870568 2.794758 4.351285 6.391384 4.726838 2.186060 6.848483 3.443333 1.094614 3.035082 3.924701 2.171265 3.440212 4.338485 2.363695 3.843084 6.995882 6.695036 7.227010 7.761534 4.186663 4.351545 0.000000 5.661208 7.895219 6.631159 7.534973 5.925744 8.155915 5.929027 4.701217 7.108261 8.883619 7.149468 3.450171 9.278087 2.176441 3.925928 6.367944 1.095530 3.440679 2.181033 6.946294 6.377467 4.673110 8.947027 9.621707 10.097094 9.736405 6.244171 2.503184 5.020214 0.000000 5.384533 7.561379 4.126088 7.297819 5.137289 8.056232 5.167296 4.733871 6.703181 8.783848 6.957077 3.441832 9.168243 3.913572 2.170952 4.701661 3.439588 1.095309 2.180173 5.495062 4.830013 5.576906 9.310162 9.155573 9.587021 10.012968 5.990106 5.010790 2.490310 4.348332 0.000000 6.266237 8.639448 6.014508 8.351623 6.239288 9.007640 6.348754 5.449743 7.806199 9.823204 7.939254 3.936717 10.196982 3.439959 3.445242 6.151895 2.180680 2.181749 1.095765 6.704521 6.403828 5.899401 10.126848 10.392764 10.821975 10.858377 6.836723 4.345204 4.342848 2.514778 2.514169 0.000000 7.158081 4.940599 2.708158 6.548884 3.251527 8.619933 4.498375 5.661941 5.222711 7.559718 7.408943 5.703312 8.788028 6.600485 5.367120 2.150092 7.128233 6.002080 6.860456 1.102455 4.477303 6.168106 7.866398 7.306449 9.102792 9.692741 3.405941 7.130766 4.933954 7.977030 6.106904 7.548100 0.000000 6.856970 5.477703 2.823813 6.813548 3.123635 8.755952 4.449348 5.174394 5.514802 8.019455 7.467663 4.808392 9.162208 5.439483 4.465314 2.152360 5.732808 4.815456 5.448191 1.104428 4.590053 5.632050 8.254088 8.004373 9.627942 10.012722 3.333995 6.034870 4.357558 6.494475 4.992364 6.043108 1.778430 0.000000 6.741104 4.253023 3.360403 6.018000 2.578081 8.188477 4.025688 4.982488 4.638761 7.016907 6.947890 5.098082 8.340569 5.737366 5.187147 2.206068 6.376126 5.883332 6.445175 1.103249 4.447411 5.194009 7.095944 6.934073 8.851704 9.112808 2.262065 6.049973 5.065505 7.090140 6.283335 7.200467 1.798374 1.793104 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H15N3O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.865218"
                                 y3="-1.867645"
                                 z3="-0.611224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.985593"
                                 y3="2.260097"
                                 z3="0.949968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.623037"
                                 y3="2.253976"
                                 z3="-1.607636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.643884"
                                 y3="0.185076"
                                 z3="0.169963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.64585"
                                 y3="1.876122"
                                 z3="0.472013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.618622"
                                 y3="-1.791404"
                                 z3="-0.550006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.23152"
                                 y3="0.82134"
                                 z3="-0.026752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.165886"
                                 y3="-0.609125"
                                 z3="0.4499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.682148"
                                 y3="1.155335"
                                 z3="0.405957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.097538"
                                 y3="0.425796"
                                 z3="0.420107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.501601"
                                 y3="-1.151905"
                                 z3="-0.332737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.620236"
                                 y3="-1.004015"
                                 z3="0.305125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.742437"
                                 y3="-0.844184"
                                 z3="-0.23168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.241203"
                                 y3="-1.727044"
                                 z3="1.356176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.365601"
                                 y3="-0.711678"
                                 z3="-0.866528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.482456"
                                 y3="2.58061"
                                 z3="-0.389118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.584816"
                                 y3="-2.146879"
                                 z3="1.246506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.708555"
                                 y3="-1.132169"
                                 z3="-0.975285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.322406"
                                 y3="-1.850949"
                                 z3="0.077081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.233842"
                                 y3="3.74658"
                                 z3="0.237045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.164096"
                                 y3="0.853838"
                                 z3="-1.134028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.163055"
                                 y3="-0.769239"
                                 z3="1.492137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.283516"
                                 y3="0.49861"
                                 z3="1.505825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.401898"
                                 y3="1.375909"
                                 z3="-0.047122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.279902"
                                 y3="-0.603304"
                                 z3="-1.166762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.452145"
                                 y3="-1.34689"
                                 z3="0.44613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.38885"
                                 y3="2.304667"
                                 z3="1.364841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.668928"
                                 y3="-1.963016"
                                 z3="2.262109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.913622"
                                 y3="-0.133009"
                                 z3="-1.67834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.052212"
                                 y3="-2.703038"
                                 z3="2.066514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.276017"
                                 y3="-0.894252"
                                 z3="-1.881422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.364736"
                                 y3="-2.176727"
                                 z3="-0.013001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.129173"
                                 y3="4.630998"
                                 z3="-0.412768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.308856"
                                 y3="3.498074"
                                 z3="0.28555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.884201"
                                 y3="3.99827"
                                 z3="1.252703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2336999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O2S/c1-9(18)16-11-12(10-5-3-2-4-6-10)20-14-15-7-8-17(14)13(11)19/h2-6,11-12,16H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,14,15,13,10,16,12,7,8,9,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.2,18.1,19.1/rA:35SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s17s18;s16;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4627830 0.2352997 0.1749670</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= 11935 NPrTT= 60495 LenC2= 10597 LenP2D= 33730.</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= 238 RedAO= T EigKep= 1.00D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 229 231 231 231 231 MxSgAt= 35 MxSgA2= 35.</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">-1253.66838323813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1252.64746144570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.020921792426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.51305474819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.865593302491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.01606826776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.503013519565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.02131304711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005244779350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08352317701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062210129903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08652352109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003000344078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08703505785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000511536759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08731576081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280702958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08737775050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061989695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08739225799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014507486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08739414344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001885450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08750696076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112817319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08750716648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08750718449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08750740577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08750741248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08750741308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08750741315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.08750741313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1254.08750741</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.248925109951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.289643131087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.112273494224e+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=411477101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191800 IEndB=      191800 NGot=   939524096 MDV=   534872836</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872836 LenY=   534815751</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=  28441 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523504 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=411295775.</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= 28441 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.62D+02 6.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.38D+02 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.28D-01 5.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.43D-04 2.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.32D-07 2.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 6.40D-12 1.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.41D-15 3.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 521 with 108 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 196.19 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">269.678 -1.941 175.211 1.851 0.254 143.691</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">447.871 -16.969 322.515 10.653 9.288 315.040</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">PT3092.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T20:21:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-88.11509 -18.76451 -18.73962 -14.07200 -14.03694 -14.00645 -10.02946 -10.01015 -10.00782 -9.97402 -9.96842 -9.95861 -9.94553 -9.93007 -9.91658 -9.91448 -9.91415 -9.91130 -9.90888 -9.90653 -7.71598 -5.73933 -5.73439 -5.72502 -0.98302 -0.95337 -0.92896 -0.85965 -0.83035 -0.79401 -0.76448 -0.71740 -0.70014 -0.68187 -0.67466 -0.66367 -0.61057 -0.59882 -0.57949 -0.55825 -0.54328 -0.53282 -0.50500 -0.48104 -0.47074 -0.46142 -0.45053 -0.43492 -0.42463 -0.41301 -0.41165 -0.40160 -0.39775 -0.38557 -0.38135 -0.37772 -0.37661 -0.36732 -0.36176 -0.35740 -0.35279 -0.34566 -0.33114 -0.32419 -0.32068 -0.31177 -0.30758 -0.30129 -0.24741 -0.24148 -0.23490 -0.23414 -0.22649 -0.22214 -0.21238 -0.21010</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.07575 -0.05972 -0.04535 -0.03473 -0.02277 -0.01130 0.01484 0.05477 0.06335 0.07960 0.08651 0.09091 0.09731 0.09988 0.10744 0.11177 0.11634 0.12719 0.13005 0.13705 0.13898 0.14690 0.14740 0.15542 0.16104 0.16346 0.17002 0.18216 0.18733 0.20101 0.20239 0.21706 0.22287 0.22557 0.22804 0.23658 0.23799 0.24642 0.25575 0.26511 0.27290 0.27766 0.27928 0.28181 0.29606 0.30111 0.30809 0.31181 0.31646 0.32133 0.32459 0.33722 0.34400 0.35321 0.35681 0.36022 0.36722 0.36970 0.37888 0.38611 0.39039 0.39282 0.40565 0.40971 0.41584 0.42543 0.43305 0.44058 0.45790 0.46421 0.46914 0.47892 0.48168 0.49343 0.49969 0.50936 0.52602 0.54301 0.55011 0.56400 0.58804 0.59334 0.60550 0.61012 0.61236 0.62461 0.62764 0.64621 0.65636 0.66226 0.66914 0.68404 0.69074 0.72008 0.74863 0.77396 0.77733 0.79219 0.81175 0.81807 0.83818 0.86265 0.87243 0.88191 0.89304 0.89908 0.91316 0.92070 0.92977 0.93675 0.94636 0.96018 0.97690 0.99121 1.02093 1.04299 1.05080 1.05614 1.06346 1.07208 1.08451 1.11273 1.14037 1.15604 1.16994 1.17814 1.20491 1.24539 1.29856 1.31803 1.34186 1.34408 1.36914 1.49914 1.50880 1.54029 1.66396 1.70629 5.12537 5.14336 5.24227 7.45472 22.30552 22.39760 22.41845 22.45255 22.50460 22.52485 22.54952 22.59598 22.60373 22.60591 22.63641 22.67088 22.68578 22.77417 31.46581 31.48475 31.54048 41.52944 41.55757 191.71177</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.324857 -0.246560 -0.288464 -0.170322 -0.372228 -0.025130 -0.110371 -0.713982 0.130806 -0.346234 -0.149901 0.582673 -0.500656 -0.425485 -0.359153 0.288369 -0.226772 -0.250163 -0.239996 -0.773874 0.307964 0.301240 0.253870 0.260978 0.244809 0.244328 0.318538 0.231571 0.283545 0.229423 0.235928 0.231891 0.255393 0.255821 0.217287</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.324857 -0.246560 -0.288464 -0.170322 -0.053690 -0.025130 0.197593 -0.412742 0.130806 0.168615 -0.149901 0.582673 -0.011519 -0.193914 -0.075609 0.288369 0.002651 -0.014235 -0.008105 -0.045373</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.20106310e-02 3.65400142e-01 1.37822793e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.69678300e+02 -1.94091042e+00 1.75211381e+02 1.85125512e+00 2.53763520e-01 1.43691466e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3611 -0.0020 -0.0014 -0.0010 2.8625 6.0911 30.8958 42.0885 43.9822</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">30.6064 42.0708 43.9742 59.1991 63.8035 88.4347 90.7308 109.1980 126.9971 172.5632 177.6966 223.2591 225.4554 235.4948 261.8713 284.7939 328.6519 352.2459 404.6022 431.3884 445.2684 463.9227 502.2674 541.2197 545.0571 589.6661 592.2978 596.4820 615.0440 629.3832 649.0757 691.8310 704.3603 713.6434 773.4116 790.1847 822.1610 841.6168 853.3109 919.3308 930.6463 945.9531 958.0940 975.5634 976.9744 977.6333 991.5960 1000.1443 1012.1826 1024.3422 1039.7337 1044.0820 1070.1373 1087.7884 1147.6345 1164.1947 1174.2685 1176.6441 1180.3417 1195.8399 1208.9661 1211.7516 1236.7505 1259.7398 1290.3713 1295.3527 1319.3849 1323.6806 1356.2541 1363.9716 1388.3333 1388.8733 1445.4650 1449.2360 1466.2585 1466.8795 1478.7398 1485.9050 1489.3665 1555.5824 1582.9898 1593.1317 1612.6133 1617.2248 2982.1643 2999.2414 3014.2872 3024.3158 3035.4785 3072.1299 3095.1209 3097.2439 3110.9809 3117.5782 3131.4905 3144.8511 3156.1154 3168.3455 3532.3813</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.1345 5.4973 4.9034 1.2208 4.4157 4.2304 3.7300 3.6832 6.1531 5.4805 2.9308 4.6805 6.0213 4.6888 5.2228 3.6290 5.4832 8.6253 2.8107 4.4000 7.8366 4.4364 4.1124 3.8491 1.8069 5.2387 4.1474 5.1645 6.3671 4.4445 5.8369 4.9188 1.5427 4.4205 4.7873 2.2934 1.4396 4.8172 1.2739 3.6905 1.6046 6.7699 3.6758 2.3487 3.7351 1.6508 4.0816 1.3789 2.4195 2.9156 2.9039 1.6595 1.6704 1.6792 2.3912 2.1655 1.0650 1.1787 2.2854 1.1240 1.1855 1.7839 1.5259 1.9245 1.5441 1.3989 1.3827 1.4989 1.3665 8.7014 1.8655 2.1609 2.1283 1.0665 1.1313 1.1226 1.7754 2.2580 1.0853 7.3018 11.1301 5.8869 5.9111 5.6180 1.0817 1.0362 1.0614 1.0636 1.0865 1.1023 1.0988 1.1056 1.0999 1.0879 1.0872 1.0917 1.0959 1.1012 1.0770</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0023 0.0057 0.0056 0.0025 0.0106 0.0195 0.0181 0.0259 0.0585 0.0962 0.0545 0.1375 0.1803 0.1532 0.2110 0.1734 0.3489 0.6305 0.2711 0.4824 0.9154 0.5626 0.6112 0.6643 0.3163 1.0732 0.8572 1.0826 1.4191 1.0373 1.4488 1.3871 0.4509 1.3264 1.6872 0.8437 0.5733 2.0104 0.5465 1.8377 0.8188 3.5692 1.9880 1.3170 2.1005 0.9296 2.3646 0.8127 1.4605 1.8025 1.8496 1.0659 1.1271 1.1707 1.8555 1.7292 0.8653 0.9615 1.8760 0.9470 1.0209 1.5433 1.3751 1.7994 1.5148 1.3830 1.4181 1.5474 1.4810 9.5378 2.1185 2.4559 2.6200 1.3197 1.4330 1.4233 2.2873 2.9374 1.4184 10.4104 16.4326 8.8031 9.0569 8.6571 5.6677 5.4918 5.6818 5.7318 5.8984 6.1296 6.2019 6.2491 6.2720 6.2295 6.2815 6.3612 6.4320 6.5127 7.9178</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.2008 0.2813 0.6642 0.0884 6.9088 9.9082 4.7135 6.1295 1.8988 1.4572 6.4206 2.1997 2.7686 1.8815 20.7079 1.4056 15.1789 12.2932 0.1710 8.3763 21.1020 7.3605 13.8453 17.3467 82.5348 8.9699 1.0598 3.2825 1.3290 8.4327 6.4457 7.0116 80.1193 1.6291 3.8818 30.3799 1.8171 5.3015 0.6348 15.6326 1.2042 15.2570 2.3506 0.7699 23.4646 1.3065 0.8672 0.3558 8.7806 4.7789 7.6065 13.8735 0.3658 7.3680 21.7428 49.5474 0.9658 4.4133 31.0758 3.2899 7.7783 17.4595 6.5782 34.9413 72.3738 7.9110 12.6524 43.4467 10.8056 234.1594 38.3919 36.6970 7.7885 30.6129 57.0573 5.1505 233.5170 10.5740 8.4176 313.8943 245.5843 1.3639 0.2501 95.3590 31.5954 8.6478 43.6310 27.6251 5.9690 10.1612 11.7110 20.8816 10.9333 6.4488 2.0300 22.7694 17.3908 20.5886 34.0535</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 8 8 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">0.03 -0.01 -0.01 0.00 -0.03 0.09 -0.05 -0.11 0.03 0.02 0.00 0.01 0.01 -0.03 0.02 0.02 0.03 -0.07 0.03 -0.01 0.02 0.02 -0.02 0.00 0.02 -0.02 0.04 0.02 0.00 0.00 0.02 0.01 -0.03 0.02 0.01 -0.01 0.02 0.03 -0.07 -0.07 0.19 0.06 0.09 -0.11 -0.09 -0.05 -0.09 0.03 -0.09 0.26 0.06 0.07 -0.05 -0.09 -0.02 0.14 -0.02 -0.11 -0.13 0.04 0.04 -0.01 0.02 0.01 -0.03 0.00 0.04 -0.06 0.00 0.01 0.02 0.05 -0.01 0.08 -0.08 0.05 0.02 -0.11 0.02 -0.01 0.01 -0.13 0.28 0.12 0.16 -0.24 -0.14 -0.16 0.40 0.11 0.12 -0.14 -0.15 -0.04 0.19 -0.02 -0.26 -0.15 -0.02 -0.08 -0.24 0.15 -0.05 -0.05 -0.01 0.00 0.02 -0.06 -0.07 -0.09 0.28 0.14 -0.04 -0.12 -0.02 -0.01 0.07 -0.03 -0.01 -0.04 0.00 0.09 -0.18 0.00 -0.02 0.04 0.00 -0.03 0.00 -0.03 -0.04 0.14 -0.02 -0.03 0.10 -0.01 0.04 -0.07 0.00 -0.02 0.03 -0.01 0.09 -0.11 0.02 -0.04 0.03 -0.04 0.01 0.06 0.05 -0.01 -0.12 0.01 -0.02 0.07 -0.05 0.03 0.09 -0.02 0.02 0.10 0.05 0.03 -0.22 0.08 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                        id="a33"
                        x3="-1.568705"
                        y3="4.787457"
                        z3="0.082684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.879376"
                        y3="3.720302"
                        z3="0.63598"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.431344"
                        y3="3.950083"
                        z3="1.668271"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2336999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N3O2S/c1-9(18)16-11-12(10-5-3-2-4-6-10)20-14-15-7-8-17(14)13(11)19/h2-6,11-12,16H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,18,14,15,13,10,16,12,7,8,9,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.2,18.1,19.1/rA:35SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s17s18;s16;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
