<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000108522</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="2.3867" y3="1.5882" z3="0.4271"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.6720"
                        y3="-0.5306"
                        z3="-0.2551"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.0978"
                        y3="-0.9586"
                        z3="0.3078"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.6827"
                        y3="0.5586"
                        z3="-0.4145"/>
                  <atom elementType="C" id="a5" x3="4.1957" y3="1.7433" z3="0.4101"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5132"
                        y3="-0.1278"
                        z3="0.1285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.0497"
                        y3="-1.9213"
                        z3="-0.5817"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3136"
                        y3="-0.9343"
                        z3="0.3504"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1181"
                        y3="-0.3738"
                        z3="0.1537"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3700"
                        y3="-0.3989"
                        z3="0.1101"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.5184"
                        y3="-1.1680"
                        z3="0.3214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4975"
                        y3="0.9317"
                        z3="-0.3000"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.7823"
                        y3="-0.6120"
                        z3="0.1242"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.7615"
                        y3="1.4877"
                        z3="-0.4970"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.9039"
                        y3="0.7158"
                        z3="-0.2849"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.7380"
                        y3="0.7942"
                        z3="-1.4830"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.6548"
                        y3="0.1959"
                        z3="-0.0663"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.5587"
                        y3="1.6725"
                        z3="1.4409"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.5190"
                        y3="2.6992"
                        z3="-0.0107"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.4921"
                        y3="-2.3695"
                        z3="0.3111"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.7784"
                        y3="-1.9000"
                        z3="-1.3965"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1698"
                        y3="-2.4834"
                        z3="-0.9032"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4143"
                        y3="-1.9751"
                        z3="0.6353"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0498"
                        y3="0.6422"
                        z3="-0.1996"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.0864"
                        y3="-1.9261"
                        z3="0.6142"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4391"
                        y3="-2.2045"
                        z3="0.6403"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.6528"
                        y3="1.5866"
                        z3="-0.4803"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6718"
                        y3="-1.2129"
                        z3="0.2893"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.8575"
                        y3="2.5219"
                        z3="-0.8151"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.8880"
                        y3="1.1489"
                        z3="-0.4382"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 15 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.20679999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15N2S/c1-14-9-10-15-12(14)7-8-13-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,8,9,4,5,10,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:30SNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s6;s3s8;s3;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s9;s3;s11;s12;s13;s14;s15;/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-20007.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=000108522.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">000108522</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 14 14 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="30">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 2 2 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="30">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 6 4 6 7 9 10 25 5 16 17 18 19 8 20 21 22 9 23 24 11 12 13 26 14 27 15 28 15 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8157 1.7464 1.4944 1.2854 1.4776 1.358 1.4039 1.0149 1.5234 1.0956 1.0944 1.0951 1.0933 1.4624 1.0926 1.0933 1.0925 1.3349 1.0838 1.0778 1.3982 1.3982 1.3948 1.0873 1.3949 1.0839 1.3947 1.0861 1.395 1.0863 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 4 4 6 9 9 10 2 2 2 5 5 16 1 1 1 4 4 18 1 1 2 2 2 2 20 20 21 6 6 9 3 3 8 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 6 7 7 10 25 25 5 16 17 16 17 17 4 18 19 18 19 19 2 8 8 20 21 22 21 22 22 9 23 23 8 24 24 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">90.5825 114.4027 119.309 126.252 128.5884 115.7671 115.6422 107.0296 107.1518 108.9803 112.1372 111.6826 109.6779 104.9005 108.4154 111.8946 110.6867 112.1522 108.7101 115.1031 117.1631 127.7314 107.9978 108.4667 110.0852 110.3102 110.8261 109.1179 118.7303 119.5563 121.6792 127.179 112.7298 120.0546 120.2466 120.2221 119.5313 120.24 120.5814 119.1787 120.2249 123.5528 116.2222 119.9984 120.0068 119.9948 120.0051 120.0624 119.9325 120.0003 120.0037 119.996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">6 6 6 5 5 6 6 6 7 7 7 4 4 7 7 4 4 4 6 6 6 10 10 25 25 9 9 25 25 2 2 2 16 16 16 17 17 17 1 1 2 2 6 6 23 23 3 3 12 12 3 3 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">5 5 5 6 6 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">4 18 19 2 8 5 16 17 5 16 17 1 8 1 8 20 21 22 20 21 22 8 24 8 24 11 12 11 12 1 18 19 1 18 19 1 18 19 9 23 9 23 3 24 3 24 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">24.0433 -94.2428 145.8772 -14.0204 165.4487 20.7146 -99.7483 141.6435 -161.3404 78.1967 -40.4116 -1.8465 178.7508 -179.6243 0.973 87.308 -32.2476 -151.5726 -95.0129 145.4316 26.1066 179.9827 -2.2386 0.5671 178.3459 179.9703 -0.0083 -0.6136 179.4079 -28.4541 88.2832 -150.1196 88.7769 -154.4858 -32.8886 -147.6529 -30.9156 90.6816 30.578 -151.5132 -150.0299 27.8789 -179.9775 2.3896 2.16 -175.4729 -179.9634 0.0134 0.0153 179.9921 179.9726 -0.1686 -0.0061 179.8526 -0.0162 179.991 -179.9933 0.0139 -0.0022 179.9661 -179.871 0.0973 0.0078 -179.9825 -179.9994 0.0103 0.0014 179.9916 -179.9669 0.0233</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">163</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 38585 LenC2= 6775 LenP2D= 21884.</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= 188 RedAO= T EigKep= 8.10D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 21 out of a maximum of 163</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="84">0.00094 0.00116 0.00395 0.00969 0.01106 0.01547 0.01827 0.01966 0.01991 0.02121 0.02131 0.02139 0.02149 0.02157 0.02157 0.02158 0.02160 0.02167 0.02432 0.02496 0.02685 0.04273 0.04666 0.05354 0.06022 0.07174 0.07494 0.08510 0.09182 0.10919 0.11349 0.15408 0.15849 0.15990 0.16000 0.16002 0.16004 0.16026 0.16041 0.16168 0.16238 0.16528 0.20204 0.21265 0.21633 0.22015 0.22026 0.22488 0.22858 0.23295 0.23952 0.24517 0.26225 0.26685 0.28137 0.29735 0.32849 0.34168 0.34272 0.34312 0.34444 0.34470 0.34537 0.34670 0.35143 0.35254 0.35273 0.35311 0.35576 0.35664 0.36492 0.36589 0.36920 0.42164 0.42334 0.45175 0.45377 0.46365 0.46463 0.46598 0.48064 0.53364 0.59116 0.64429</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.57256390D-10.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00048956 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">3.60311 3.43628 2.82163 2.57324 2.79224 2.55786 2.71139 1.94002 2.90452 2.09313 2.08394 2.07776 2.07573 2.67530 2.08483 2.07873 2.09001 2.64871 2.07096 2.06915 2.67878 2.67853 2.66380 2.07355 2.66406 2.06868 2.67167 2.06776 2.67428 2.06830 2.06750 1.56435 2.02228 2.09877 2.15117 2.22627 2.05308 2.00376 1.86578 1.90735 1.91126 1.94522 1.93589 1.89792 1.82173 1.88098 1.88160 1.97141 1.96726 1.93322 1.96002 2.14653 2.17640 1.92663 1.90335 1.94451 1.88602 1.90889 1.89320 2.14086 2.06202 2.08026 2.16842 2.02175 2.09301 2.04786 2.13249 2.10278 2.08959 2.10133 2.09221 2.08019 2.12419 2.07853 2.09784 2.08724 2.09810 2.10665 2.08292 2.09352 2.08918 2.09745 2.09653 0.46147 -1.63863 2.55707 -0.21668 2.94732 0.48491 -1.62255 2.58337 -2.81008 1.36564 -0.71162 -0.11736 3.00137 -3.10045 0.01828 2.40240 0.33291 -1.75630 -0.90436 -2.97385 1.22013 3.08709 -0.05581 -0.06854 3.07175 2.92633 -0.22591 -0.20157 2.92938 -0.58901 1.44940 -2.62609 1.49415 -2.75062 -0.54293 -2.67162 -0.63321 1.57448 -0.15328 2.97759 3.01353 -0.13879 3.07792 -0.06231 -0.05284 3.09011 -3.14072 -0.01067 0.01132 3.14137 3.13488 -0.03260 -0.01768 3.09803 0.00181 3.13995 -3.12830 0.00984 0.01108 3.13851 -3.10531 0.02212 -0.00835 3.14123 3.13671 0.00311 0.00184 3.13545 -3.12550 0.00811</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00010 -0.00012 -0.00013 -0.00015 -0.00052 -0.00055 -0.00049 -0.00052 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00004 -0.00006 -0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00007 -0.00004 -0.00010 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00009 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00008 0.00009 0.00008 0.00005 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00006 0.00008 0.00008 0.00005 0.00006 0.00006 -0.00005 -0.00002 -0.00003 0.00000 0.00009 0.00010 0.00009 0.00007 0.00008 0.00007 -0.00011 -0.00014 -0.00014 -0.00017 -0.00057 -0.00061 -0.00054 -0.00058 -0.00004 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00009 -0.00007 -0.00005 -0.00002 -0.00006 -0.00004 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00007 -0.00004 -0.00010 0.00000 -0.00001 0.00003 0.00002 0.00003 -0.00001 0.00009 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">3.60312 3.43627 2.82165 2.57324 2.79223 2.55786 2.71139 1.94002 2.90450 2.09313 2.08393 2.07776 2.07574 2.67531 2.08483 2.07873 2.09001 2.64871 2.07096 2.06916 2.67878 2.67852 2.66381 2.07355 2.66406 2.06868 2.67167 2.06776 2.67428 2.06830 2.06750 1.56435 2.02227 2.09877 2.15118 2.22623 2.05309 2.00378 1.86577 1.90735 1.91126 1.94522 1.93590 1.89792 1.82172 1.88098 1.88160 1.97142 1.96727 1.93322 1.96002 2.14653 2.17639 1.92663 1.90335 1.94452 1.88601 1.90889 1.89320 2.14086 2.06201 2.08027 2.16843 2.02173 2.09302 2.04789 2.13246 2.10279 2.08959 2.10133 2.09221 2.08019 2.12417 2.07854 2.09784 2.08724 2.09810 2.10665 2.08293 2.09352 2.08919 2.09745 2.09653 0.46148 -1.63861 2.55709 -0.21666 2.94730 0.48498 -1.62247 2.58345 -2.81004 1.36570 -0.71156 -0.11741 3.00135 -3.10049 0.01828 2.40249 0.33301 -1.75621 -0.90429 -2.97377 1.22020 3.08698 -0.05595 -0.06867 3.07158 2.92575 -0.22652 -0.20211 2.92880 -0.58905 1.44935 -2.62613 1.49410 -2.75068 -0.54298 -2.67167 -0.63327 1.57444 -0.15333 2.97756 3.01344 -0.13886 3.07788 -0.06233 -0.05290 3.09008 -3.14073 -0.01071 0.01135 3.14137 3.13488 -0.03266 -0.01772 3.09792 0.00181 3.13994 -3.12827 0.00986 0.01111 3.13850 -3.10522 0.02217 -0.00837 3.14123 3.13671 0.00312 0.00184 3.13543 -3.12546 0.00812</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">0.000005 0.000001 0.002282 0.000490</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">-1.300324e-09</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 6 4 6 7 9 10 25 5 16 17 18 19 8 20 21 22 9 23 24 11 12 13 26 14 27 15 28 15 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.9067 1.8184 1.4931 1.3617 1.4776 1.3536 1.4348 1.0266 1.537 1.1076 1.1028 1.0995 1.0984 1.4157 1.1032 1.1 1.106 1.4016 1.0959 1.0949 1.4176 1.4174 1.4096 1.0973 1.4098 1.0947 1.4138 1.0942 1.4152 1.0945 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 4 4 6 9 9 10 2 2 2 5 5 16 1 1 1 4 4 18 1 1 2 2 2 2 20 20 21 6 6 9 3 3 8 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 6 7 7 10 25 25 5 16 17 16 17 17 4 18 19 18 19 19 2 8 8 20 21 22 21 22 22 9 23 23 8 24 24 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">89.6307 115.8684 120.2508 123.2531 127.5557 117.6328 114.8071 106.9013 109.2832 109.5072 111.4531 110.9183 108.7426 104.3773 107.7722 107.8077 112.9536 112.7158 110.7653 112.3009 122.9873 124.6983 110.3877 109.0538 111.4122 108.0608 109.3715 108.4723 122.662 118.1448 119.1904 124.2414 115.8376 119.9209 117.3339 122.1826 120.4807 119.7248 120.3972 119.8747 119.186 121.7069 119.0907 120.1974 119.5903 120.212 120.7024 119.3428 119.9499 119.7013 120.1749 120.1222</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 6 6 5 5 6 6 6 7 7 7 4 4 7 7 4 4 4 6 6 6 10 10 25 25 9 9 25 25 2 2 2 16 16 16 17 17 17 1 1 2 2 6 6 23 23 3 3 12 12 3 3 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 5 6 6 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">4 18 19 2 8 5 16 17 5 16 17 1 8 1 8 20 21 22 20 21 22 8 24 8 24 11 12 11 12 1 18 19 1 18 19 1 18 19 9 23 9 23 3 24 3 24 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">26.4403 -93.8867 146.5094 -12.4151 168.8688 27.7834 -92.9654 148.0164 -161.006 78.2452 -40.773 -6.7244 171.9657 -177.6428 1.0473 137.6471 19.0743 -100.6285 -51.8161 -170.3889 69.9083 176.8773 -3.1977 -3.9268 175.9982 167.6662 -12.9436 -11.549 167.8412 -33.7477 83.0447 -150.4638 85.6086 -157.599 -31.1075 -153.0728 -36.2803 90.2111 -8.7825 170.6033 172.6624 -7.9518 176.3521 -3.57 -3.0275 177.0504 -179.9503 -0.6116 0.6486 179.9873 179.6156 -1.8676 -1.0131 177.5038 0.1037 179.9057 -179.2385 0.5636 0.6351 179.8234 -177.921 1.2673 -0.4787 179.9791 179.7205 0.1782 0.1054 179.6479 -179.0781</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="2.3867" y3="1.5882" z3="0.4271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.6720"
                                 y3="-0.5306"
                                 z3="-0.2551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.0978"
                                 y3="-0.9586"
                                 z3="0.3078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.6827"
                                 y3="0.5586"
                                 z3="-0.4145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="4.1957" y3="1.7433" z3="0.4101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.5132"
                                 y3="-0.1278"
                                 z3="0.1285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.0497"
                                 y3="-1.9213"
                                 z3="-0.5817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.3136"
                                 y3="-0.9343"
                                 z3="0.3504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.1181"
                                 y3="-0.3738"
                                 z3="0.1537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3700"
                                 y3="-0.3989"
                                 z3="0.1101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.5184"
                                 y3="-1.1680"
                                 z3="0.3214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4975"
                                 y3="0.9317"
                                 z3="-0.3000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.7823"
                                 y3="-0.6120"
                                 z3="0.1242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.7615"
                                 y3="1.4877"
                                 z3="-0.4970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.9039"
                                 y3="0.7158"
                                 z3="-0.2849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.7380"
                                 y3="0.7942"
                                 z3="-1.4830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.6548"
                                 y3="0.1959"
                                 z3="-0.0663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.5587"
                                 y3="1.6725"
                                 z3="1.4409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.5190"
                                 y3="2.6992"
                                 z3="-0.0107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.4921"
                                 y3="-2.3695"
                                 z3="0.3111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.7784"
                                 y3="-1.9000"
                                 z3="-1.3965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1698"
                                 y3="-2.4834"
                                 z3="-0.9032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.4143"
                                 y3="-1.9751"
                                 z3="0.6353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0498"
                                 y3="0.6422"
                                 z3="-0.1996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.0864"
                                 y3="-1.9261"
                                 z3="0.6142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.4391"
                                 y3="-2.2045"
                                 z3="0.6403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.6528"
                                 y3="1.5866"
                                 z3="-0.4803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6718"
                                 y3="-1.2129"
                                 z3="0.2893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.8575"
                                 y3="2.5219"
                                 z3="-0.8151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.8880"
                                 y3="1.1489"
                                 z3="-0.4382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.20679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15N2S/c1-14-9-10-15-12(14)7-8-13-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,8,9,4,5,10,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:30SNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s6;s3s8;s3;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s9;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4830630 0.2066429 0.1858766</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1823 -3.0941 -3.2710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">49.6440 -13.0504 -36.5936 1.1823 -3.0941 -3.2710</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">94.3825 -38.0494 -8.3889 -2.5768 -0.2963 -18.8662 -2.7110 -11.5204 -0.6022 19.4693</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4326.1930 -803.2749 -203.4300 -29.6751 -57.7349 -60.2047 -28.6899 -24.6741 -6.2467 -946.3810 -1108.4527 -181.2428 -20.7257 -4.1638 -24.0863</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.77895"
                                 y3="-0.546807"
                                 z3="-0.088621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-1.104499"
                                 y3="-0.859745"
                                 z3="-0.07667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.905591"
                                 y3="0.371476"
                                 z3="-0.430554">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.038923"
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                                 x3="-4.012933"
                                 y3="1.503942"
                                 z3="0.328592">
                              <property dictRef="g:atomicType">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="4.888437"
                                 y3="2.542451"
                                 z3="-0.829816">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-2.318535"
                                 z3="1.046549">
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                                 y3="-2.267256"
                                 z3="-0.487702">
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                                 z3="0.518916">
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                                 x3="-5.663313"
                                 y3="-1.427452"
                                 z3="-0.39136">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a29"
                                 x3="-4.208347"
                                 y3="2.554561"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-6.121791"
                                 y3="0.991309"
                                 z3="0.119727">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.20679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15N2S/c1-14-9-10-15-12(14)7-8-13-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,8,9,4,5,10,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:30SNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s6;s3s8;s3;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s9;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.653306 0.000000 4.525439 4.893480 0.000000 2.730053 1.493144 6.145105 0.000000 1.906685 2.434391 6.123381 1.537003 0.000000 1.818402 1.361698 3.728725 2.420311 2.626278 0.000000 4.086826 1.477587 5.269471 2.575986 3.814113 2.498806 0.000000 2.848510 2.460331 2.435516 3.768796 4.016074 1.415708 2.978759 0.000000 3.187601 3.735341 1.353559 4.884345 4.775615 2.471964 4.375588 1.401636 0.000000 5.433722 6.216541 1.434805 7.383139 7.165914 4.973607 6.682935 3.790706 2.501665 0.000000 6.757449 7.319848 2.436382 8.563990 8.472806 6.151165 7.598377 4.859828 3.721533 1.417551 0.000000 5.361799 6.663944 2.496823 7.651166 7.146811 5.342996 7.367941 4.421010 3.028263 1.417415 2.461077 0.000000 7.807281 8.616625 3.734450 9.805957 9.586394 7.396215 8.967934 6.164827 4.930186 2.445007 1.409625 2.835507 0.000000 6.639995 8.068029 3.769648 9.022132 8.441916 6.740264 8.773163 5.824303 4.429405 2.438304 2.824027 1.409758 2.446252 0.000000 7.761067 8.949716 4.257461 10.014256 9.577553 7.653682 9.494528 6.574647 5.219591 2.823618 2.447576 2.455070 1.413788 1.415167 0.000000 3.165019 2.132761 6.540204 1.107635 2.198757 2.957070 2.992615 4.217868 5.322983 7.782502 8.901357 8.110520 10.150984 9.466172 10.407812 0.000000 3.693911 2.131962 6.958844 1.102771 2.188335 3.282043 2.736821 4.550997 5.731784 8.225524 9.394288 8.507390 10.655425 9.885410 10.880685 1.796640 0.000000 2.474702 2.911226 6.405673 2.211198 1.099505 3.104235 4.165180 4.390673 5.080368 7.392748 8.735901 7.277573 9.811246 8.545012 9.732084 3.104657 2.443775 0.000000 2.474471 3.365092 6.932348 2.207450 1.098432 3.542442 4.707482 4.917524 5.584641 7.904122 9.216727 7.798975 10.280696 9.036305 10.204591 2.428992 2.764231 1.808823 0.000000 4.483043 2.129835 4.912053 3.396808 4.404399 2.777582 1.103244 2.867645 4.172959 6.301843 7.164243 7.032112 8.525913 8.415115 9.085396 3.991459 3.487000 4.547109 5.405606 0.000000 4.737409 2.110572 6.352827 2.629125 4.017630 3.374358 1.100014 4.039361 5.426706 7.758660 8.685666 8.400602 10.052793 9.807822 10.561969 3.016000 2.354943 4.282598 4.820812 1.783161 0.000000 4.524013 2.144684 5.237870 3.185821 4.479095 2.908238 1.105985 3.125821 4.491789 6.668506 7.448508 7.497355 8.843349 8.882107 9.487207 3.249435 3.500004 5.013370 5.261391 1.802718 1.790024 0.000000 3.835427 2.715964 2.703171 4.173177 4.742909 2.160765 2.644953 1.095904 2.159607 4.136179 4.961273 5.024124 6.342701 6.389379 6.957673 4.562100 4.814345 5.110296 5.674093 2.355268 3.734966 2.590187 0.000000 2.751842 4.076725 2.079153 4.969544 4.522329 2.723490 4.999522 2.166689 1.094948 2.710232 4.083736 2.694690 5.085899 4.058009 5.080227 5.429098 5.864958 4.783498 5.221314 4.895073 5.982589 5.224139 3.129086 0.000000 5.146605 5.016687 1.026617 6.382330 6.592977 4.037234 5.103899 2.631151 2.043294 2.085340 2.546994 3.370482 3.950144 4.518633 4.755615 6.734122 7.132651 6.905182 7.446823 4.671550 6.187149 4.939717 2.462008 2.984714 0.000000 7.111992 7.309780 2.651998 8.633202 8.735590 6.261327 7.389068 4.892122 3.990097 2.188046 1.097275 3.456238 2.175302 3.921276 3.440625 8.916677 9.429141 9.051750 9.514968 6.935745 8.468837 7.120804 4.758123 4.589872 2.321486 0.000000 4.567493 6.122530 2.771673 6.975871 6.316301 4.795928 6.986445 4.114978 2.789859 2.199645 3.462222 1.094698 3.929592 2.164816 3.438311 7.492214 7.817761 6.383055 6.937763 6.709150 7.964755 7.239048 4.897785 2.124266 3.764583 4.374394 0.000000 8.813003 9.488073 4.604792 10.720980 10.579659 8.310868 9.734482 7.028570 5.867682 3.435231 2.169704 3.929707 1.094209 3.440226 2.180131 11.031445 11.561989 10.827791 11.282367 9.268458 10.819749 9.536493 7.090651 6.110329 4.638529 2.496515 5.023731 0.000000 6.913047 8.593181 4.658673 9.424493 8.681265 7.257255 9.417922 6.496417 5.113318 3.429018 3.918482 2.167386 3.438469 1.094498 2.178801 9.897044 10.279857 8.718818 9.203120 9.089605 10.416582 9.605028 7.168452 4.547800 5.486263 5.015745 2.478425 4.346053 0.000000 8.740661 10.021671 5.351467 11.058489 10.565813 8.715890 10.585445 7.660831 6.297310 3.917686 3.439046 3.444259 2.179621 2.180298 1.094072 11.449784 11.929472 10.700126 11.159427 10.169709 11.650526 10.580144 8.051362 6.102262 5.829757 4.343896 4.335954 2.514323 2.510654 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4763666 0.1945166 0.1740328</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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 38585 LenC2= 6709 LenP2D= 21604.</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= 188 RedAO= T EigKep= 9.38D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30.</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">-972.506026398823</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.393474342794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.112552056029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.572195413711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178721070917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.381157504889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.191037908821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.717769659996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.336612155107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.727592504790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009822844794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739028215902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011435711113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739778422373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000750206471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739839037198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060614825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739846715213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007678015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739968770083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122054870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739968428184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000341899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739969075909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000647725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739969148973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739969165302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739969168931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739969168986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.739969168999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-972.739969169</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.698263814168e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.297738468999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.338605048637e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 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">3.62974232e+00 -7.24888111e-01 -1.56730069e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">16 7 7 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">-0.027431396 0.034503033 0.005533453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058351166 -0.019820254 -0.012498584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015398101 -0.015020727 0.005733512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007615969 -0.007180117 -0.003620573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026645483 0.003498090 0.002781145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.083875147 -0.017597301 0.019496533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002144038 0.009325834 0.001993095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064558561 -0.011904605 -0.002287796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056863183 0.020462335 -0.005316714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002763922 0.009737619 -0.003723926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154831 -0.013737539 0.003905743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000662993 0.015325292 -0.004543342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005690533 -0.005459253 0.001688208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001031611 0.005899070 -0.001726498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014900618 0.005569690 -0.002030100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002451261 0.002009863 -0.006992799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005652164 -0.000287680 -0.000038536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596777 0.001456827 0.004326096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001061937 0.002923452 -0.002660442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003948310 -0.007675248 0.003209641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004045364 -0.001693412 -0.003399747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003799685 -0.003269509 -0.001025561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002863095 -0.007748614 -0.000330800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001344290 0.011521557 -0.002242102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002494872 -0.009647606 0.003358826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001470457 -0.006574556 0.002072592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007946332 0.001669912 -0.000371165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003961295 -0.003703783 0.001093142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328885 0.005268357 -0.001591593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005297207 0.002149269 -0.000791707</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083875147</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016609168</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">-972.767984550458</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768046042329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061491871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768045983064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768050604295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004621231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768049950169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000654126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768050748456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000798287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768050858219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768050902604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768050903161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768050903301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768050903302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-972.768050903</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.687562041218e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.254453958898e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.317744599571e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 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="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-88.245084 -14.203042 -14.199357 -10.134588 -10.109264 -10.091295 -10.077891 -10.074975 -10.072141 -10.057123 -10.027061 -10.026848 -10.018954 -10.018043 -10.013765 -7.846219 -5.869313 -5.864554 -5.855409 -1.050618 -1.034100 -0.899475 -0.888553 -0.874059 -0.824150 -0.795054 -0.787178 -0.782289 -0.734480 -0.710690 -0.687694 -0.657563 -0.641384 -0.618579 -0.605912 -0.593716 -0.588124 -0.562406 -0.549416 -0.532930 -0.527120 -0.516276 -0.513449 -0.503508 -0.497960 -0.492064 -0.490100 -0.485714 -0.478572 -0.459698 -0.438589 -0.428935 -0.428209 -0.417963 -0.364958 -0.349639 -0.341468 -0.316423 -0.229668 -0.164694 -0.152175 -0.143337 -0.115757 -0.113729 -0.078646 -0.063212 -0.048913 -0.033746 -0.032595 -0.022719 -0.018087 -0.009277 0.000804 0.006800 0.019358 0.033004 0.040528 0.041719 0.045372 0.051803 0.054322 0.058260 0.077581 0.078526 0.094089 0.095933 0.105176 0.109861 0.120831 0.131400 0.137008 0.158835 0.166587 0.168483 0.175577 0.177101 0.178339 0.184857 0.188997 0.198354 0.202464 0.216378 0.221905 0.225189 0.226793 0.240241 0.255527 0.262661 0.271905 0.276868 0.280526 0.286957 0.290532 0.295988 0.311642 0.315325 0.321596 0.326628 0.332218 0.343055 0.360986 0.369811 0.376139 0.390997 0.416162 0.446315 0.460870 0.481410 0.496687 0.508984 0.513694 0.527557 0.532555 0.547254 0.572961 0.600872 0.624653 0.655265 0.681104 0.724060 0.738174 0.763617 0.780213 0.797611 0.806478 0.813760 0.819248 0.851834 0.867624 0.890157 0.892117 0.908532 0.923242 0.939352 0.968129 0.970833 0.980145 1.013527 1.040527 1.042739 1.083820 1.104125 1.114635 1.180522 1.197107 1.201757 1.310821 1.375280 1.421780 4.974314 5.005324 5.091138 7.312183 22.161172 22.223259 22.359221 22.404955 22.409476 22.424112 22.441772 22.467862 22.515581 22.556535 22.577254 22.655204 31.340702 31.377027 191.569553</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">121.095915 22.046337 22.044596 15.956544 15.955332 15.958084 15.956876 15.956375 15.957259 15.953927 15.954643 15.954944 15.955680 15.955862 15.955926 18.392563 17.453367 17.459652 17.473145 1.846318 1.934678 1.609244 1.769914 1.548474 1.696118 1.596620 1.753433 1.745660 1.590374 1.587039 1.478525 1.539946 1.592181 1.305980 1.458728 1.247618 1.140383 1.388567 1.368768 1.097939 1.364841 1.335022 1.319527 1.310519 1.361764 1.215193 1.223855 1.368607 1.321960 1.272060 1.791722 1.405496 1.179383 1.361151 1.316718 1.882892 1.144414 1.469443 1.727839 1.984254 1.386134 1.603989 1.909061 2.058499 1.321960 1.499247 1.294771 1.426354 1.438448 1.312822 1.331604 1.743657 1.307600 1.255139 1.427488 1.415896 1.168086 1.312509 1.353256 1.630404 1.299389 1.219637 1.542717 1.295212 1.306507 1.451933 1.582721 1.287531 1.156120 1.319534 1.323440 1.314707 1.696640 1.498874 1.434337 1.615597 1.409879 1.548865 1.524972 1.472101 1.588677 1.691539 2.117714 1.489193 1.574016 1.724892 1.874646 1.578463 1.887804 1.732099 1.606740 1.856441 2.029728 1.521018 2.051324 2.182511 2.077421 1.760290 2.132974 2.586509 1.988470 1.672761 1.935970 2.183364 2.723624 2.183803 2.445252 2.150273 2.363862 2.293640 3.132081 2.026892 2.429439 1.838256 2.396356 2.907579 2.442186 2.537815 2.881708 2.904318 2.963904 2.597619 2.890300 2.967743 2.987178 2.873701 2.935225 2.847241 2.821226 2.586607 2.831756 2.859430 2.808328 2.790028 2.633583 2.808724 2.682530 2.640181 2.560570 2.689513 2.612965 2.781266 2.755513 2.662312 2.777460 2.879600 3.816391 3.031684 3.780172 13.838968 13.883201 13.863813 29.781726 57.408260 57.404915 57.407433 57.398505 57.397701 57.407188 57.405925 57.381432 57.392287 57.395731 57.393307 57.381659 80.070105 80.070299 495.278676</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.687562041218D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3504.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Aug  3 03:20:40 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S N N 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="30">0.346476 -0.067012 -0.395930 -0.332309 -0.716049 -0.029379 -0.621659 -0.343770 0.016106 0.523129 -0.427462 -0.361030 -0.189541 -0.230710 -0.236403 0.285901 0.273688 0.318895 0.313219 0.275267 0.269011 0.269611 0.271592 0.232606 0.321083 0.241508 0.229867 0.255062 0.250625 0.257608</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">0.74110 1.22726 0.97890 1.00650 1.09474 0.87816 1.79386 1.79130 1.80907 0.21128 0.21179 0.20898 0.64469 0.61101 0.83841 0.47101 0.37156 0.84752 1.15920 0.83105 0.82401 0.70002 0.95226 0.97407 1.13856 0.06951 0.10634 0.37178 1.15914 0.83110 0.83007 0.74247 0.98823 1.00589 1.12138 0.10605 0.17817 0.43295 1.17434 0.81422 0.73854 0.61887 0.84621 0.81367 0.97111 0.09079 0.04279 0.20530 1.17433 0.81419 0.72369 0.79107 0.76304 0.90870 0.97292 0.10834 0.11533 0.29416 1.17451 0.81406 0.76889 0.47956 0.89509 0.87085 0.76716 -0.03562 -0.02978 0.21645 1.17424 0.81439 0.73547 0.72316 0.97536 0.75566 0.96417 0.21935 0.06978 0.20003 1.17417 0.81420 0.73341 0.53952 0.88111 0.92252 0.87747 0.04098 0.05630 0.27116 1.17442 0.81407 0.77289 0.45358 0.88568 0.95864 0.73053 0.00008 0.07793 0.17779 1.17438 0.81414 0.76666 0.29209 0.80568 0.93250 0.83943 -0.11958 -0.19823 0.17761 1.17435 0.81412 0.75053 0.55912 0.91545 0.92254 0.78577 0.08312 0.16707 0.24224 1.17434 0.81413 0.75154 0.52898 0.94075 0.89592 0.79336 0.13001 0.08033 0.23726 1.17443 0.81414 0.76030 0.52418 0.92818 0.92338 0.74889 0.05449 0.03996 0.21576 1.17443 0.81411 0.75887 0.54090 0.90611 0.94399 0.74889 -0.03668 0.13673 0.21905 1.17443 0.81415 0.75942 0.54199 0.94868 0.90315 0.74637 0.12891 -0.00041 0.21327 0.50791 0.21550 0.50925 0.22699 0.50784 0.17809 0.50451 0.19409 0.50730 0.22825 0.50821 0.23421 0.50616 0.22919 0.50957 0.23048 0.51091 0.23972 0.49096 0.17811 0.51268 0.24965 0.51515 0.24951 0.51243 0.23417 0.51265 0.23741 0.51215 0.23098</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S N N 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="30">0.262864 -0.126812 -0.395446 -0.315842 -0.665768 0.078831 -0.631622 -0.310852 -0.045611 0.515311 -0.414305 -0.346613 -0.183710 -0.206396 -0.229974 0.276585 0.263764 0.314068 0.301398 0.264452 0.257578 0.264647 0.259951 0.249372 0.330924 0.237669 0.235345 0.253391 0.249935 0.256869</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.81234411e+00 -7.62364863e-01 -9.70144904e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.1483 -1.9377 -0.2466</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4104</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6735 -72.4862 -99.0601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4507 -1.2125 1.6870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">52.0665 -12.7463 -39.3201 0.4507 -1.2125 1.6870</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">71.5107 -48.8528 37.8647 -9.4713 0.0522 0.3301 -7.7153 -13.3839 12.4450 -14.1511</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4481.5916 -858.3391 -184.7072 -51.8279 92.4394 -85.2866 32.0320 124.3336 25.6198 -1003.8287 -1214.7968 -191.2872 22.8412 33.3878 -25.6793</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">-972.7680509</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.684E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.41E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">38.7101401,-9.476577,-29.2335631,0.3351126,-0.9014396,1.2542256</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1712807 -1.0133108 0.1506553</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.55491558"
                        y3="1.74728212"
                        z3="-0.61675734">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001866 -0.000003686 0.000001803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002734 -0.000010465 0.000004037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002209 0.000001248 0.000000261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003385 0.000004584 -0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005535 -0.000004182 0.000000508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001501 0.000005227 -0.000005319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000058 0.000002409 -0.000004076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003765 -0.000001006 -0.000000758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000263 -0.000000611 0.000001019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002231 0.000001083 -0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001377 0.000002379 -0.000000058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000332 0.000001354 0.000001860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000349 0.000002786 0.000000770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001256 0.000001527 0.000002134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000114 0.000002269 0.000001720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001246 -0.000001194 -0.000001448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000085 -0.000003378 -0.000001501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000673 -0.000002722 0.000000863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001334 -0.000001291 0.000001315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000834 -0.000003049 -0.000002391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000790 -0.000002940 -0.000002064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001911 -0.000001893 -0.000002729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000199 -0.000000566 -0.000001436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000718 0.000000359 0.000000092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000934 0.000000887 -0.000001400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001375 0.000002130 -0.000001125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000711 0.000000720 0.000002460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000598 0.000003068 0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001490 0.000001821 0.000003298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000672 0.000003132 0.000002382</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.77895028"
                        y3="-0.54680679"
                        z3="-0.08862131"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.10449893"
                        y3="-0.85974513"
                        z3="-0.0766702"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.90559112"
                        y3="0.37147575"
                        z3="-0.43055394"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.40868351"
                        y3="1.80316669"
                        z3="-0.17418809"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.52730761"
                        y3="-0.02850974"
                        z3="-0.22638874"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.03892344"
                        y3="-1.97651912"
                        z3="0.17896122"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.32925032"
                        y3="-0.77406046"
                        z3="-0.11219099"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.06227991"
                        y3="-0.17458542"
                        z3="-0.11278324"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.43304734"
                        y3="-0.32167234"
                        z3="-0.01261397"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.50865143"
                        y3="-1.21312701"
                        z3="-0.25310136"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.68210998"
                        y3="1.04040967"
                        z3="0.29031602"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.83478847"
                        y3="-0.73775678"
                        z3="-0.20384826"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.01293329"
                        y3="1.5039416"
                        z3="0.32859197"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.09238769"
                        y3="0.62267342"
                        z3="0.0819285"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.18810947"
                        y3="0.22459355"
                        z3="-1.49143278"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.77679516"
                        y3="0.13757095"
                        z3="0.20379296"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.49312884"
                        y3="2.10404502"
                        z3="0.87997164"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.88843701"
                        y3="2.5424505"
                        z3="-0.82981604"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.44946346"
                        y3="-2.31853547"
                        z3="1.04654924"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.10462898"
                        y3="-2.10931278"
                        z3="0.4170133"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.79548343"
                        y3="-2.60252346"
                        z3="-0.69970776"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.40465532"
                        y3="-1.86430042"
                        z3="-0.03035261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.02574414"
                        y3="0.91633674"
                        z3="-0.14520488"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.05600264"
                        y3="-1.88469725"
                        z3="-0.10927709"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.31426308"
                        y3="-2.26725609"
                        z3="-0.48770161"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.86912495"
                        y3="1.73694475"
                        z3="0.51891562"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.663313"
                        y3="-1.4274524"
                        z3="-0.39135957"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.20834709"
                        y3="2.55456093"
                        z3="0.56510255"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.12179144"
                        y3="0.99130898"
                        z3="0.11972675"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.20679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15N2S/c1-14-9-10-15-12(14)7-8-13-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,8,9,4,5,10,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:30SNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s6;s3s8;s3;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s9;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000108522</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Aug-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H15N2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.55492"
                        y3="1.74728"
                        z3="-0.61676"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.77895"
                        y3="-0.54681"
                        z3="-0.08862"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.1045"
                        y3="-0.85975"
                        z3="-0.07667"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.90559"
                        y3="0.37148"
                        z3="-0.43055"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.40868"
                        y3="1.80317"
                        z3="-0.17419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.52731"
                        y3="-0.02851"
                        z3="-0.22639"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.03892"
                        y3="-1.97652"
                        z3="0.17896"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.32925"
                        y3="-0.77406"
                        z3="-0.11219"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.06228"
                        y3="-0.17459"
                        z3="-0.11278"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.43305"
                        y3="-0.32167"
                        z3="-0.01261"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.50865"
                        y3="-1.21313"
                        z3="-0.2531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.68211"
                        y3="1.04041"
                        z3="0.29032"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.83479"
                        y3="-0.73776"
                        z3="-0.20385"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.01293"
                        y3="1.50394"
                        z3="0.32859"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.09239"
                        y3="0.62267"
                        z3="0.08193"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.18811"
                        y3="0.22459"
                        z3="-1.49143"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.77679"
                        y3="0.13757"
                        z3="0.20379"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.49313"
                        y3="2.10405"
                        z3="0.87997"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.88844"
                        y3="2.54245"
                        z3="-0.82982"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.44946"
                        y3="-2.31854"
                        z3="1.04655"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.10463"
                        y3="-2.10931"
                        z3="0.41701"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.79548"
                        y3="-2.60252"
                        z3="-0.69971"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.40466"
                        y3="-1.8643"
                        z3="-0.03035"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.02574"
                        y3="0.91634"
                        z3="-0.14521"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.0560"
                        y3="-1.8847"
                        z3="-0.10928"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.31426"
                        y3="-2.26726"
                        z3="-0.4877"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.86913"
                        y3="1.73695"
                        z3="0.51892"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.66331"
                        y3="-1.42745"
                        z3="-0.39136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.20835"
                        y3="2.55456"
                        z3="0.5651"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.12179"
                        y3="0.99131"
                        z3="0.11973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 15 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.20679999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15N2S/c1-14-9-10-15-12(14)7-8-13-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,8,9,4,5,10,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:30SNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s6;s3s8;s3;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s9;s3;s11;s12;s13;s14;s15;/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-13817.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=000108522-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000108522</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 14 14 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="30">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 2 2 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="30">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">0.000187 0.000036 0.035170 0.007835</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.644125e-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">995.1851244300</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.554916"
                                 y3="1.747282"
                                 z3="-0.616757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.77895"
                                 y3="-0.546807"
                                 z3="-0.088621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.104499"
                                 y3="-0.859745"
                                 z3="-0.07667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.905591"
                                 y3="0.371476"
                                 z3="-0.430554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.408684"
                                 y3="1.803167"
                                 z3="-0.174188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.527308"
                                 y3="-0.02851"
                                 z3="-0.226389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.038923"
                                 y3="-1.976519"
                                 z3="0.178961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.32925"
                                 y3="-0.77406"
                                 z3="-0.112191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.06228"
                                 y3="-0.174585"
                                 z3="-0.112783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.433047"
                                 y3="-0.321672"
                                 z3="-0.012614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.508651"
                                 y3="-1.213127"
                                 z3="-0.253101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.68211"
                                 y3="1.04041"
                                 z3="0.290316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.834788"
                                 y3="-0.737757"
                                 z3="-0.203848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.012933"
                                 y3="1.503942"
                                 z3="0.328592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.092388"
                                 y3="0.622673"
                                 z3="0.081929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.188109"
                                 y3="0.224594"
                                 z3="-1.491433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.776795"
                                 y3="0.137571"
                                 z3="0.203793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.493129"
                                 y3="2.104045"
                                 z3="0.879972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.888437"
                                 y3="2.542451"
                                 z3="-0.829816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.449463"
                                 y3="-2.318535"
                                 z3="1.046549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.104629"
                                 y3="-2.109313"
                                 z3="0.417013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.795483"
                                 y3="-2.602523"
                                 z3="-0.699708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.404655"
                                 y3="-1.8643"
                                 z3="-0.030353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.025744"
                                 y3="0.916337"
                                 z3="-0.145205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.056003"
                                 y3="-1.884697"
                                 z3="-0.109277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.314263"
                                 y3="-2.267256"
                                 z3="-0.487702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.869125"
                                 y3="1.736945"
                                 z3="0.518916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.663313"
                                 y3="-1.427452"
                                 z3="-0.39136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.208347"
                                 y3="2.554561"
                                 z3="0.565103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.121791"
                                 y3="0.991309"
                                 z3="0.119727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.20679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15N2S/c1-14-9-10-15-12(14)7-8-13-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,8,9,4,5,10,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:30SNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s6;s3s8;s3;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s9;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.653306 0.000000 4.525439 4.893480 0.000000 2.730053 1.493145 6.145105 0.000000 1.906685 2.434392 6.123381 1.537003 0.000000 1.818402 1.361697 3.728725 2.420310 2.626279 0.000000 4.086825 1.477587 5.269471 2.575986 3.814114 2.498805 0.000000 2.848510 2.460331 2.435516 3.768796 4.016075 1.415708 2.978759 0.000000 3.187600 3.735341 1.353559 4.884345 4.775615 2.471964 4.375588 1.401636 0.000000 5.433722 6.216540 1.434805 7.383139 7.165914 4.973607 6.682935 3.790706 2.501664 0.000000 6.757449 7.319847 2.436381 8.563990 8.472807 6.151165 7.598376 4.859827 3.721533 1.417551 0.000000 5.361799 6.663944 2.496823 7.651165 7.146812 5.342996 7.367940 4.421009 3.028263 1.417415 2.461077 0.000000 7.807281 8.616625 3.734449 9.805956 9.586394 7.396215 8.967933 6.164826 4.930186 2.445007 1.409625 2.835507 0.000000 6.639995 8.068028 3.769647 9.022131 8.441917 6.740264 8.773163 5.824303 4.429405 2.438304 2.824027 1.409758 2.446253 0.000000 7.761067 8.949716 4.257461 10.014256 9.577554 7.653683 9.494528 6.574647 5.219591 2.823618 2.447576 2.455070 1.413788 1.415168 0.000000 3.165019 2.132761 6.540203 1.107635 2.198757 2.957069 2.992615 4.217868 5.322982 7.782502 8.901356 8.110520 10.150983 9.466171 10.407812 0.000000 3.693911 2.131962 6.958844 1.102771 2.188334 3.282043 2.736822 4.550997 5.731784 8.225524 9.394288 8.507390 10.655424 9.885409 10.880685 1.796640 0.000000 2.474701 2.911227 6.405674 2.211198 1.099505 3.104235 4.165180 4.390673 5.080368 7.392748 8.735901 7.277573 9.811246 8.545012 9.732085 3.104657 2.443775 0.000000 2.474471 3.365092 6.932348 2.207450 1.098432 3.542442 4.707483 4.917524 5.584641 7.904122 9.216727 7.798975 10.280696 9.036304 10.204592 2.428992 2.764231 1.808824 0.000000 4.483042 2.129834 4.912052 3.396808 4.404399 2.777581 1.103244 2.867644 4.172958 6.301842 7.164242 7.032111 8.525911 8.415114 9.085396 3.991459 3.487000 4.547109 5.405606 0.000000 4.737409 2.110572 6.352827 2.629125 4.017631 3.374358 1.100015 4.039362 5.426706 7.758660 8.685666 8.400602 10.052793 9.807822 10.561969 3.016000 2.354943 4.282598 4.820812 1.783161 0.000000 4.524013 2.144684 5.237869 3.185821 4.479095 2.908237 1.105985 3.125821 4.491789 6.668505 7.448507 7.497354 8.843348 8.882107 9.487207 3.249435 3.500004 5.013370 5.261391 1.802718 1.790024 0.000000 3.835426 2.715964 2.703170 4.173177 4.742910 2.160765 2.644952 1.095904 2.159607 4.136178 4.961272 5.024124 6.342700 6.389378 6.957673 4.562100 4.814345 5.110296 5.674093 2.355268 3.734967 2.590187 0.000000 2.751842 4.076725 2.079153 4.969543 4.522329 2.723491 4.999522 2.166689 1.094948 2.710231 4.083736 2.694690 5.085899 4.058009 5.080227 5.429098 5.864958 4.783498 5.221313 4.895073 5.982589 5.224139 3.129085 0.000000 5.146605 5.016687 1.026617 6.382330 6.592978 4.037235 5.103899 2.631151 2.043294 2.085340 2.546993 3.370482 3.950143 4.518632 4.755614 6.734122 7.132651 6.905182 7.446824 4.671549 6.187150 4.939717 2.462008 2.984714 0.000000 7.111992 7.309780 2.651998 8.633202 8.735591 6.261327 7.389067 4.892122 3.990098 2.188046 1.097275 3.456238 2.175301 3.921277 3.440625 8.916677 9.429141 9.051750 9.514968 6.935744 8.468837 7.120803 4.758122 4.589872 2.321486 0.000000 4.567494 6.122530 2.771674 6.975871 6.316301 4.795929 6.986445 4.114978 2.789859 2.199645 3.462222 1.094698 3.929592 2.164816 3.438311 7.492213 7.817761 6.383056 6.937763 6.709150 7.964755 7.239048 4.897785 2.124266 3.764583 4.374395 0.000000 8.813003 9.488072 4.604792 10.720980 10.579659 8.310868 9.734481 7.028570 5.867682 3.435232 2.169705 3.929707 1.094209 3.440226 2.180131 11.031445 11.561988 10.827792 11.282367 9.268457 10.819749 9.536493 7.090651 6.110329 4.638529 2.496515 5.023731 0.000000 6.913047 8.593181 4.658673 9.424492 8.681265 7.257256 9.417922 6.496416 5.113318 3.429018 3.918483 2.167386 3.438469 1.094497 2.178802 9.897044 10.279856 8.718818 9.203120 9.089604 10.416582 9.605028 7.168451 4.547800 5.486262 5.015746 2.478425 4.346053 0.000000 8.740661 10.021671 5.351466 11.058488 10.565813 8.715890 10.585444 7.660831 6.297309 3.917686 3.439046 3.444259 2.179621 2.180298 1.094071 11.449783 11.929471 10.700125 11.159426 10.169708 11.650525 10.580143 8.051361 6.102262 5.829757 4.343896 4.335954 2.514322 2.510654 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H15N2S(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.272495"
                                 y3="-1.571206"
                                 z3="-0.344652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.417241"
                                 y3="0.776152"
                                 z3="0.123855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.470459"
                                 y3="0.953425"
                                 z3="-0.034592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.578505"
                                 y3="-0.123981"
                                 z3="-0.142055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.111329"
                                 y3="-1.556926"
                                 z3="0.159266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.185008"
                                 y3="0.217937"
                                 z3="-0.03176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.630305"
                                 y3="2.2225"
                                 z3="0.338199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.964537"
                                 y3="0.934022"
                                 z3="0.011842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.285434"
                                 y3="0.300057"
                                 z3="-0.003811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.785727"
                                 y3="0.381782"
                                 z3="0.009702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.875899"
                                 y3="1.232122"
                                 z3="-0.303183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.008672"
                                 y3="-0.972799"
                                 z3="0.362508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.189921"
                                 y3="0.722549"
                                 z3="-0.276277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.327323"
                                 y3="-1.471139"
                                 z3="0.377794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.420868"
                                 y3="-0.631338"
                                 z3="0.059054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.89221"
                                 y3="-0.013909"
                                 z3="-1.19862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.421623"
                                 y3="0.160445"
                                 z3="0.509373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.168546"
                                 y3="-1.810878"
                                 z3="1.22751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.632005"
                                 y3="-2.309424"
                                 z3="-0.448348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.003457"
                                 y3="2.58407"
                                 z3="1.17095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.683615"
                                 y3="2.394736"
                                 z3="0.604482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.399805"
                                 y3="2.804104"
                                 z3="-0.573838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.008351"
                                 y3="2.028409"
                                 z3="0.049309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.343483"
                                 y3="-0.79329"
                                 z3="0.00769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.447995"
                                 y3="1.97706"
                                 z3="-0.109475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.70172"
                                 y3="2.280485"
                                 z3="-0.57633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.185634"
                                 y3="-1.636265"
                                 z3="0.646736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.029672"
                                 y3="1.380475"
                                 z3="-0.519683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.502684"
                                 y3="-2.515944"
                                 z3="0.652666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.440862"
                                 y3="-1.026542"
                                 z3="0.07949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.20679999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15N2S/c1-14-9-10-15-12(14)7-8-13-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,8,9,4,5,10,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:30SNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s6;s3s8;s3;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s9;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4763667 0.1945166 0.1740328</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= 7750 NPrTT= 38585 LenC2= 6709 LenP2D= 21604.</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= 188 RedAO= T EigKep= 9.38D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30.</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">-972.549543907801</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.479357958641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070185949160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.647171757825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167813799183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.314740863050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.332430894774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.741931085747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.427190222696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.757719092328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015788006582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.767317849190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009598756862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.767905383896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000587534706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.767978876090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073492194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.767985637772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006761682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768048888414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063250641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768048871505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768049063687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768049133586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768049210650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768049211386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768049211482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.768049211509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-972.768049212</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.687561976563e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.254453984159e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.317744612861e+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=161327011.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127210 IEndB=      127210 NGot=   402653184 MDV=   244701714</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   244701714 LenY=   244665929</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=  17766 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652692 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=161208741.</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= 17766 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 1.56D+03 3.60D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 2.90D+02 3.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 9.03D-01 8.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 2.12D-04 1.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 2.57D-08 1.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 3.13D-12 1.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 6.15D-16 2.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 421 with 93 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 200.52 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">368.869 -3.028 155.989 -4.529 -6.322 76.697</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">736.415 -11.849 311.585 -16.715 -14.869 121.714</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">PT1306.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Aug  3 03:26:14 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-88.24508 -14.20304 -14.19935 -10.13459 -10.10926 -10.09129 -10.07789 -10.07498 -10.07214 -10.05712 -10.02706 -10.02685 -10.01896 -10.01805 -10.01377 -7.84622 -5.86931 -5.86456 -5.85541 -1.05062 -1.03410 -0.89948 -0.88855 -0.87406 -0.82415 -0.79506 -0.78718 -0.78229 -0.73448 -0.71069 -0.68769 -0.65756 -0.64138 -0.61858 -0.60591 -0.59372 -0.58812 -0.56241 -0.54942 -0.53293 -0.52712 -0.51628 -0.51345 -0.50351 -0.49796 -0.49206 -0.49010 -0.48572 -0.47857 -0.45970 -0.43859 -0.42894 -0.42821 -0.41796 -0.36496 -0.34964 -0.34147 -0.31642</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.22967 -0.16469 -0.15218 -0.14334 -0.11576 -0.11373 -0.07864 -0.06321 -0.04891 -0.03374 -0.03260 -0.02272 -0.01809 -0.00928 0.00081 0.00679 0.01936 0.03300 0.04052 0.04172 0.04537 0.05180 0.05432 0.05826 0.07758 0.07851 0.09408 0.09594 0.10517 0.10985 0.12082 0.13139 0.13702 0.15884 0.16659 0.16847 0.17556 0.17709 0.17831 0.18485 0.18900 0.19833 0.20247 0.21637 0.22190 0.22519 0.22680 0.24025 0.25553 0.26265 0.27189 0.27687 0.28052 0.28696 0.29052 0.29597 0.31163 0.31533 0.32159 0.32663 0.33222 0.34306 0.36099 0.36981 0.37614 0.39099 0.41616 0.44631 0.46087 0.48142 0.49669 0.50899 0.51370 0.52758 0.53256 0.54732 0.57295 0.60088 0.62465 0.65526 0.68110 0.72406 0.73817 0.76362 0.78021 0.79761 0.80648 0.81375 0.81925 0.85183 0.86760 0.89016 0.89211 0.90855 0.92325 0.93935 0.96813 0.97083 0.98014 1.01351 1.04051 1.04274 1.08382 1.10413 1.11463 1.18052 1.19712 1.20176 1.31083 1.37529 1.42178 4.97431 5.00533 5.09114 7.31218 22.16117 22.22326 22.35922 22.40496 22.40948 22.42411 22.44177 22.46786 22.51558 22.55653 22.57726 22.65520 31.34071 31.37703 191.56955</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">S N N 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="30">0.262891 -0.126782 -0.395448 -0.315771 -0.665810 0.078794 -0.631660 -0.310818 -0.045681 0.515331 -0.414328 -0.346664 -0.183724 -0.206395 -0.229970 0.276572 0.263732 0.314070 0.301401 0.264452 0.257583 0.264655 0.259956 0.249413 0.330915 0.237692 0.235388 0.253400 0.249941 0.256866</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.262891 -0.126782 -0.064533 0.224534 -0.050340 0.078794 0.155030 -0.050863 0.203732 0.515331 -0.176637 -0.111276 0.069676 0.043546 0.026896</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.13753575e+00 1.07865362e+00 1.76928891e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.68869062e+02 -3.02765708e+00 1.55989206e+02 -4.52864332e+00 -6.32232653e+00 7.66965370e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.9817 -2.3558 0.0020 0.0020 0.0020 5.5581 21.9541 42.1510 52.5719</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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="84">21.0501 42.0756 52.5524 89.5704 109.7537 138.4218 148.6960 187.2683 204.6259 216.2255 254.5668 295.3872 357.1454 390.7388 400.8185 465.1392 499.5484 519.2696 546.2088 570.0620 586.2046 613.1261 640.7922 686.8165 694.0405 731.7347 774.3036 822.2750 824.8876 837.5412 840.9442 913.1398 920.2655 967.5660 976.3939 986.7600 1005.6268 1010.1877 1012.1535 1025.7994 1076.1187 1095.5359 1102.6153 1157.8411 1183.6736 1194.5167 1198.9158 1203.4260 1220.1231 1254.7071 1273.4735 1306.7026 1311.4483 1327.1037 1339.6911 1372.2251 1389.0373 1424.4892 1443.2745 1453.9396 1464.3706 1471.2694 1479.2114 1485.2946 1498.5018 1574.8065 1602.6419 1608.5385 1647.8646 2990.3618 2995.9027 3066.8421 3082.3178 3083.7536 3126.0215 3127.7944 3137.3453 3144.1472 3155.7163 3157.0793 3158.7696 3168.0369 3183.8377 3486.9536</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.8203 4.3455 5.0322 1.5895 1.9473 3.7534 2.5039 2.6174 2.4361 3.8477 3.7153 3.6052 3.6249 4.2529 2.8000 6.9445 3.0173 4.2695 4.5174 5.7181 5.2434 6.3926 4.3555 1.8555 4.0149 1.4074 1.6646 1.8284 1.3921 1.6847 3.8533 1.4259 2.3188 1.2096 1.3862 5.5359 1.3401 2.8555 1.4232 2.2331 1.9948 1.5974 1.2621 1.3512 1.0650 1.3444 1.7360 1.6243 2.2872 1.7386 1.3133 1.8396 1.4908 1.3600 1.5935 2.1105 4.0993 1.6605 1.4993 1.1027 1.2243 1.1732 1.0580 2.1667 1.4650 4.2240 5.7356 5.2816 3.9302 1.0399 1.0619 1.0634 1.1004 1.0961 1.0905 1.0998 1.0918 1.0881 1.0903 1.1099 1.0905 1.0959 1.1015 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0010 0.0045 0.0082 0.0075 0.0138 0.0424 0.0326 0.0541 0.0601 0.1060 0.1419 0.1853 0.2724 0.3826 0.2650 0.8852 0.4436 0.6783 0.7941 1.0948 1.0616 1.4159 1.0537 0.5157 1.1395 0.4440 0.5880 0.7284 0.5581 0.6963 1.6055 0.7005 1.1570 0.6672 0.7786 3.1759 0.7985 1.7169 0.8590 1.3845 1.3610 1.1296 0.9040 1.0672 0.8792 1.1302 1.4702 1.3860 2.0061 1.6126 1.2548 1.8507 1.5107 1.4112 1.6850 2.3414 4.6600 1.9852 1.8401 1.3734 1.5468 1.4962 1.3639 2.8162 1.9382 6.1721 8.6797 8.0515 6.2880 5.4790 5.6154 5.8928 6.1595 6.1411 6.2786 6.3394 6.3316 6.3377 6.3972 6.5180 6.4106 6.4807 6.5787 7.7087</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.1729 1.3859 0.2437 2.1056 0.4101 0.7092 1.5056 1.7617 2.7191 1.9783 7.8815 2.7077 0.3084 3.3565 0.0380 2.8771 17.7320 2.6350 1.0156 10.3522 6.5016 0.0843 19.5237 34.1640 6.1789 1.7767 93.2572 34.8382 7.8468 63.2393 8.5378 2.7875 15.2572 76.9397 1.4210 6.5268 1.0845 2.3700 8.3476 0.8741 10.6015 9.0947 7.8312 1.1903 0.9054 3.1209 3.7896 25.2558 7.4710 59.5363 80.9974 19.2107 25.5200 268.4226 181.2621 5.1932 3.7130 37.2680 17.6933 13.1812 5.0575 7.2709 40.0074 50.4640 44.3557 309.0473 137.5006 80.9589 984.5230 16.9462 37.6591 2.9696 8.2956 11.7992 6.7378 4.4120 1.6359 5.4034 0.4927 1.5263 0.5170 11.0483 9.5422 79.3096</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">16 7 7 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="7560">-0.02 -0.02 0.10 0.00 0.02 -0.05 0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.02 0.02 0.09 0.00 0.00 0.00 0.01 0.03 -0.15 0.00 -0.01 -0.04 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.19 0.01 -0.07 -0.22 0.02 0.08 0.19 0.02 -0.04 -0.21 0.02 0.03 -0.01 0.00 -0.06 -0.01 -0.01 0.05 -0.02 -0.03 0.09 0.11 -0.02 -0.01 0.14 -0.01 0.08 -0.16 0.00 0.06 -0.18 0.03 -0.03 -0.18 0.01 -0.01 -0.09 -0.01 -0.02 0.03 0.00 -0.02 0.00 0.01 0.10 0.35 0.00 -0.14 -0.40 0.02 0.13 0.35 0.02 -0.09 -0.37 0.03 0.04 0.00 0.05 0.00 0.10 -0.01 0.00 -0.06 0.00 0.03 0.20 0.02 -0.01 -0.18 0.00 -0.01 -0.11 0.01 0.01 0.07 -0.05 0.01 -0.14 0.00 0.02 0.17 0.00 0.03 0.16 0.00 0.02 0.09 -0.02 0.00 0.00 0.00 0.01 0.05 -0.03 -0.03 -0.15 -0.01 -0.02 -0.09 -0.02 -0.04 -0.20 0.13 -0.03 -0.21 -0.05 -0.01 -0.27 -0.12 0.00 -0.11 0.07 -0.01 -0.16 -0.20 0.03 -0.03 -0.09 0.02 -0.35 0.13 -0.02 -0.12 -0.02 0.02 0.21 0.01 0.03 0.09 0.00 0.04 0.27 -0.02 0.01 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               <property dictRef="cc:thermochemistry">
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                             units="nonsi:hartree">-972.564225</scalar>
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               </property>
               <property>
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                        y3="-1.8643"
                        z3="-0.030353"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.025744"
                        y3="0.916337"
                        z3="-0.145205"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.056003"
                        y3="-1.884697"
                        z3="-0.109277"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.314263"
                        y3="-2.267256"
                        z3="-0.487702"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.869125"
                        y3="1.736945"
                        z3="0.518916"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.663313"
                        y3="-1.427452"
                        z3="-0.39136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.208347"
                        y3="2.554561"
                        z3="0.565103"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.121791"
                        y3="0.991309"
                        z3="0.119727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.20679999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15N2S/c1-14-9-10-15-12(14)7-8-13-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,8,9,4,5,10,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:30SNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s6;s3s8;s3;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s9;s3;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
