<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207031</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.69761"
                        y3="-2.38473"
                        z3="-0.16326"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.94806"
                        y3="-0.69672"
                        z3="-1.10606"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.13517"
                        y3="0.12308"
                        z3="-0.16601"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.6171"
                        y3="0.27527"
                        z3="-0.24827"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.79801"
                        y3="-0.0490"
                        z3="-0.81303"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.24168"
                        y3="0.16317"
                        z3="0.31249"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.03871"
                        y3="-1.05048"
                        z3="-0.39962"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.77913"
                        y3="1.41647"
                        z3="-0.5730"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.10897"
                        y3="1.66915"
                        z3="-0.4912"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.54018"
                        y3="-2.26371"
                        z3="0.38518"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.8498"
                        y3="1.80917"
                        z3="0.44588"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.82024"
                        y3="2.2210"
                        z3="0.73877"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.40511"
                        y3="-0.78253"
                        z3="-0.50118"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.61789"
                        y3="0.66096"
                        z3="-1.64678"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.67687"
                        y3="-1.06222"
                        z3="-1.25545"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.17217"
                        y3="-0.65757"
                        z3="1.06385"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.00201"
                        y3="1.0899"
                        z3="0.88476"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.05586"
                        y3="-0.77509"
                        z3="-0.03735"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.14316"
                        y3="-1.30509"
                        z3="-1.47652"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.99476"
                        y3="2.20567"
                        z3="-0.59494"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.21904"
                        y3="1.37504"
                        z3="-1.59314"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.79901"
                        y3="1.67601"
                        z3="-1.37223"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.23799"
                        y3="2.30481"
                        z3="-0.76519"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.59576"
                        y3="-2.65511"
                        z3="-0.01076"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.36346"
                        y3="-2.00576"
                        z3="1.43807"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.27365"
                        y3="-3.07632"
                        z3="0.3584"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.7123"
                        y3="1.13307"
                        z3="0.41772"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.45117"
                        y3="1.77207"
                        z3="1.46909"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.21391"
                        y3="2.82514"
                        z3="0.26219"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.17828"
                        y3="2.23244"
                        z3="1.6262"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.7106"
                        y3="1.62181"
                        z3="0.9875"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.16644"
                        y3="3.24653"
                        z3="0.56159"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.77398"
                        y3="-3.13751"
                        z3="-0.5118"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <formula concise="C 9 H 20 N 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.2396999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H20N2S2/c1-4-10(5-2)7-8-11(6-3)9(12)13/h12H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,9,5,6,13,3,4,1,2/E:(1,2)(4,5)/CRV:9.3,13.1/rA:33SS1NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s7;s8;s9;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/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-23984.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=000207031.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000207031</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 32 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 33 13 5 7 8 6 9 13 6 14 15 16 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7838 1.3589 1.6595 1.4954 1.4994 1.5011 1.4896 1.498 1.3431 1.5469 1.1098 1.1122 1.1149 1.1152 1.5285 1.1143 1.1115 1.5293 1.1129 1.1117 1.5242 1.1191 1.1125 1.0963 1.0983 1.095 1.0963 1.0987 1.0948 1.0953 1.1017 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">13 5 5 7 6 6 9 3 3 3 6 6 14 4 4 4 5 5 16 3 3 3 10 10 18 3 3 3 11 11 20 4 4 4 12 12 22 7 7 7 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">33 7 8 8 9 13 13 6 14 15 14 15 15 5 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">97.7479 112.4179 111.4349 111.9405 115.7393 123.599 120.6427 105.688 113.3633 111.9824 110.476 109.9492 105.4422 110.9178 111.5104 109.2123 110.3341 110.0536 104.6266 110.1636 107.8171 112.7597 109.0841 110.26 106.608 109.936 108.3017 112.7329 108.9342 110.1144 106.6923 111.0546 109.624 108.3332 110.2013 110.9278 106.579 112.266 110.9935 110.9776 106.9447 107.6535 107.7888 112.0457 110.9635 111.0614 106.7703 107.8397 107.9542 112.5855 111.2479 110.822 107.2436 107.8254 106.8538 118.9646 116.0431 124.9894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">33 33 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 13 13 13 6 6 6 13 13 13 6 6 9 9 3 3 3 14 14 14 15 15 15 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">2 4 6 14 15 6 14 15 10 18 19 10 18 19 11 20 21 11 20 21 5 16 17 5 16 17 12 22 23 12 22 23 1 2 1 2 4 16 17 4 16 17 4 16 17 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">1.6614 -178.9272 -125.9604 112.8998 -6.2546 107.4425 -13.6974 -132.8517 70.3168 -170.745 -53.3316 -163.3582 -44.42 72.9934 -159.4266 -40.511 77.3026 73.7155 -167.3689 -49.5553 95.1328 -141.4658 -26.3295 -86.4431 36.9583 152.0946 89.8865 -148.1013 -32.171 -88.5879 33.4243 149.3547 1.4772 -179.1514 179.8273 -0.8014 -169.191 66.7343 -48.2239 -46.1965 -170.2712 74.7706 69.7736 -54.3011 -169.2593 -68.8085 50.8242 170.6647 173.0302 -67.3371 52.5035 56.2805 175.9132 -64.2463 -68.8138 50.4291 170.5139 172.6594 -68.0977 51.9871 55.9785 175.2215 -64.6938 -58.3529 62.0592 -179.2103 179.9716 -59.6162 59.1142 62.182 -177.4058 -58.6754</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 38006 LenC2= 7273 LenP2D= 22947.</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= 186 RedAO= T EigKep= 2.43D-03 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 10 out of a maximum of 172</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="93">0.00121 0.00251 0.00321 0.00395 0.00399 0.00431 0.00443 0.00541 0.00576 0.00622 0.01002 0.01488 0.02429 0.03974 0.04119 0.04193 0.04425 0.04731 0.05137 0.05296 0.05396 0.05422 0.05440 0.05466 0.05512 0.05567 0.05614 0.05685 0.05739 0.05771 0.08886 0.09258 0.09325 0.09375 0.09395 0.12554 0.12670 0.12791 0.12837 0.12964 0.14421 0.15705 0.15907 0.16000 0.16003 0.16012 0.16029 0.16073 0.16168 0.16306 0.18131 0.19765 0.20055 0.21711 0.21954 0.22269 0.23618 0.23938 0.24782 0.25097 0.25507 0.25945 0.28193 0.29484 0.29594 0.29949 0.30835 0.31739 0.32031 0.32107 0.32132 0.32310 0.32318 0.32342 0.32367 0.32436 0.32503 0.32777 0.33002 0.33349 0.33499 0.33660 0.33839 0.33918 0.34070 0.34145 0.34222 0.34276 0.34529 0.35600 0.37747 0.41674 0.59038</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.36918018D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00192715 0.00000148 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000115 0.00000063 0.00000063</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">3.53128 2.60845 3.23001 2.79635 2.81094 2.80989 2.80869 2.81642 2.58396 2.93310 2.10984 2.08534 2.08500 2.08816 2.91131 2.08826 2.11478 2.91151 2.09235 2.11606 2.91336 2.08554 2.08986 2.08879 2.08612 2.09015 2.08778 2.08612 2.09012 2.08870 2.08417 2.08844 1.61421 1.98794 1.97190 1.98990 2.02585 2.16373 2.09358 1.92447 1.95721 1.91637 1.90884 1.89429 1.86069 1.96809 1.92754 1.87938 1.90695 1.91434 1.86453 1.96665 1.87929 1.94365 1.89571 1.91680 1.85749 1.97700 1.87809 1.94305 1.89168 1.91561 1.85313 1.95730 1.88111 1.87090 1.92047 1.93621 1.89564 1.95358 1.92166 1.92731 1.88256 1.87884 1.89823 1.95373 1.92302 1.92715 1.88268 1.87658 1.89897 1.94633 1.91980 1.91921 1.89843 1.88781 1.89109 2.10541 1.98177 2.19600 0.02288 -3.11912 -2.40208 1.74949 -0.31567 1.57419 -0.55743 -2.62259 1.27957 -2.91349 -0.88338 -2.70541 -0.61529 1.41482 -2.67771 -0.58710 1.43672 1.29952 -2.89306 -0.86924 1.58746 -2.55670 -0.52684 -1.54736 0.59167 2.62153 1.60387 -2.56293 -0.52527 -1.54421 0.57218 2.60984 0.00452 -3.13751 -3.13006 0.01111 -3.04022 1.09244 -0.94593 -0.88031 -3.03084 1.21397 1.14323 -1.00730 -3.04567 -1.05736 1.03645 3.13289 -3.13797 -1.04416 1.05228 1.12036 -3.06902 -0.97258 -1.08690 1.00809 3.10622 3.11347 -1.07473 1.02340 1.09672 -3.09148 -0.99335 -1.02380 1.08400 -3.11785 -3.11741 -1.00961 1.07172 1.06763 -3.10776 -1.02643</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00005 -0.00001 0.00005 0.00001 0.00001 0.00005 -0.00001 0.00001 -0.00009 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00004 0.00006 -0.00009 0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00006 0.00001 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00028 0.00011 0.00014 0.00004 -0.00005 0.00000 0.00000 -0.00002 0.00004 0.00005 -0.00006 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00000 0.00004 0.00014 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00018 0.00019 0.00010 0.00015 0.00015 -0.00004 -0.00011 -0.00001 -0.00016 0.00010 -0.00002 0.00005 0.00005 0.00002 0.00000 0.00000 -0.00003 -0.00013 0.00014 0.00003 0.00002 -0.00005 -0.00007 -0.00002 0.00009 0.00015 -0.00007 0.00000 -0.00012 -0.00002 0.00004 -0.00004 -0.00001 0.00001 -0.00010 -0.00003 0.00019 0.00014 -0.00009 -0.00014 0.00011 -0.00003 0.00001 0.00011 -0.00005 -0.00014 0.00014 -0.00008 0.00002 0.00000 -0.00007 -0.00011 0.00009 -0.00002 0.00012 -0.00014 0.00012 0.00002 -0.00007 -0.00006 0.00106 0.00120 0.00117 0.00055 0.00069 0.00067 -0.00143 -0.00148 -0.00139 -0.00094 -0.00099 -0.00090 -0.00066 -0.00076 -0.00074 -0.00118 -0.00128 -0.00127 -0.00039 -0.00041 -0.00025 -0.00017 -0.00019 -0.00003 0.00014 -0.00001 0.00020 -0.00007 -0.00023 -0.00001 -0.00006 -0.00006 0.00017 0.00017 -0.00038 -0.00037 -0.00045 -0.00059 -0.00059 -0.00067 -0.00052 -0.00052 -0.00060 0.00006 0.00023 0.00010 0.00006 0.00024 0.00011 0.00001 0.00018 0.00005 -0.00069 -0.00048 -0.00058 -0.00062 -0.00040 -0.00050 -0.00060 -0.00038 -0.00048 0.00003 0.00009 0.00013 0.00014 0.00020 0.00023 -0.00001 0.00005 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">0.00009 -0.00005 0.00010 -0.00002 0.00006 0.00011 -0.00005 0.00004 -0.00013 0.00002 -0.00003 0.00006 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00011 0.00001 -0.00004 -0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00006 -0.00024 -0.00028 -0.00012 0.00015 -0.00028 0.00013 -0.00017 -0.00012 0.00004 0.00004 0.00003 0.00019 0.00004 0.00009 -0.00019 -0.00012 0.00014 0.00005 0.00008 0.00000 -0.00002 -0.00015 0.00006 0.00003 0.00004 -0.00011 0.00007 -0.00017 0.00013 0.00003 0.00009 0.00007 0.00004 -0.00008 -0.00023 0.00012 0.00017 -0.00002 -0.00012 0.00001 0.00001 -0.00005 0.00012 0.00001 -0.00010 0.00005 -0.00004 -0.00004 -0.00019 -0.00007 -0.00001 0.00009 0.00007 0.00012 -0.00014 0.00005 0.00009 0.00127 0.00095 -0.00154 -0.00139 -0.00158 -0.00085 -0.00070 -0.00089 -0.00007 -0.00021 -0.00019 -0.00084 -0.00099 -0.00096 0.00133 0.00107 0.00108 0.00208 0.00182 0.00183 -0.00068 -0.00075 -0.00075 -0.00098 -0.00105 -0.00104 -0.00093 -0.00093 -0.00073 -0.00065 -0.00065 -0.00045 0.00076 0.00042 0.00045 0.00011 0.00030 0.00025 0.00017 0.00006 0.00001 -0.00006 0.00033 0.00028 0.00021 0.00028 0.00039 0.00024 0.00034 0.00045 0.00030 0.00036 0.00047 0.00032 -0.00040 -0.00025 -0.00036 -0.00018 -0.00003 -0.00013 -0.00018 -0.00004 -0.00014 0.00080 0.00075 0.00085 0.00071 0.00065 0.00075 0.00075 0.00069 0.00080</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00038 0.00006 0.00024 0.00002 0.00001 0.00011 -0.00006 0.00002 -0.00008 0.00006 -0.00009 0.00005 -0.00003 0.00003 -0.00004 -0.00002 0.00003 0.00003 0.00000 0.00003 0.00025 0.00001 -0.00005 -0.00007 -0.00001 0.00003 -0.00007 -0.00003 0.00000 -0.00003 -0.00006 0.00000 -0.00024 -0.00006 -0.00018 0.00003 0.00030 -0.00033 0.00002 -0.00018 -0.00028 0.00014 0.00002 0.00008 0.00024 0.00006 0.00008 -0.00019 -0.00015 0.00001 0.00019 0.00011 0.00001 -0.00006 -0.00022 0.00004 0.00012 0.00019 -0.00017 0.00007 -0.00029 0.00011 0.00007 0.00005 0.00006 0.00004 -0.00018 -0.00026 0.00031 0.00032 -0.00011 -0.00026 0.00012 -0.00003 -0.00004 0.00023 -0.00004 -0.00023 0.00019 -0.00012 -0.00002 -0.00019 -0.00014 -0.00012 0.00018 0.00005 0.00024 -0.00028 0.00017 0.00011 0.00120 0.00088 -0.00048 -0.00019 -0.00041 -0.00030 -0.00001 -0.00023 -0.00149 -0.00170 -0.00158 -0.00178 -0.00198 -0.00187 0.00067 0.00031 0.00033 0.00090 0.00054 0.00056 -0.00108 -0.00116 -0.00099 -0.00115 -0.00124 -0.00107 -0.00079 -0.00094 -0.00053 -0.00072 -0.00087 -0.00046 0.00070 0.00036 0.00062 0.00028 -0.00008 -0.00013 -0.00028 -0.00053 -0.00058 -0.00073 -0.00020 -0.00024 -0.00039 0.00034 0.00062 0.00034 0.00041 0.00069 0.00041 0.00037 0.00065 0.00037 -0.00109 -0.00073 -0.00093 -0.00079 -0.00043 -0.00064 -0.00078 -0.00042 -0.00062 0.00083 0.00084 0.00097 0.00084 0.00085 0.00098 0.00074 0.00075 0.00088</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">3.53166 2.60851 3.23025 2.79637 2.81095 2.81000 2.80864 2.81644 2.58388 2.93317 2.10975 2.08540 2.08497 2.08819 2.91127 2.08824 2.11481 2.91154 2.09235 2.11609 2.91362 2.08554 2.08981 2.08872 2.08611 2.09018 2.08770 2.08609 2.09012 2.08867 2.08411 2.08844 1.61397 1.98788 1.97172 1.98993 2.02615 2.16341 2.09361 1.92430 1.95693 1.91651 1.90886 1.89437 1.86093 1.96815 1.92763 1.87919 1.90680 1.91434 1.86473 1.96676 1.87931 1.94358 1.89548 1.91684 1.85760 1.97718 1.87791 1.94312 1.89139 1.91572 1.85320 1.95735 1.88117 1.87094 1.92028 1.93595 1.89595 1.95389 1.92155 1.92705 1.88268 1.87881 1.89819 1.95396 1.92299 1.92692 1.88287 1.87646 1.89894 1.94614 1.91966 1.91908 1.89861 1.88786 1.89134 2.10513 1.98194 2.19611 0.02408 -3.11823 -2.40256 1.74930 -0.31608 1.57389 -0.55744 -2.62281 1.27807 -2.91519 -0.88497 -2.70719 -0.61727 1.41295 -2.67703 -0.58679 1.43705 1.30042 -2.89252 -0.86868 1.58638 -2.55786 -0.52783 -1.54851 0.59043 2.62046 1.60307 -2.56387 -0.52580 -1.54493 0.57131 2.60938 0.00521 -3.13715 -3.12943 0.01139 -3.04030 1.09231 -0.94621 -0.88084 -3.03142 1.21325 1.14303 -1.00754 -3.04606 -1.05701 1.03708 3.13324 -3.13756 -1.04347 1.05269 1.12073 -3.06837 -0.97221 -1.08799 1.00735 3.10528 3.11268 -1.07517 1.02276 1.09594 -3.09190 -0.99397 -1.02297 1.08484 -3.11688 -3.11656 -1.00876 1.07271 1.06837 -3.10701 -1.02554</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">0.000088 0.000019 0.008542 0.001927</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">-2.752638e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 33 13 5 7 8 6 9 13 6 14 15 16 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8687 1.3803 1.7092 1.4798 1.4875 1.4869 1.4863 1.4904 1.3674 1.5521 1.1165 1.1035 1.1033 1.105 1.5406 1.1051 1.1191 1.5407 1.1072 1.1198 1.5417 1.1036 1.1059 1.1053 1.1039 1.1061 1.1048 1.1039 1.106 1.1053 1.1029 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">13 5 5 7 6 6 9 3 3 3 6 6 14 4 4 4 5 5 16 3 3 3 10 10 18 3 3 3 11 11 20 4 4 4 12 12 22 7 7 7 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">33 7 8 8 9 13 13 6 14 15 14 15 15 5 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">92.4872 113.9005 112.9816 114.0127 116.0727 123.9728 119.9533 110.2643 112.1399 109.7997 109.3684 108.535 106.6096 112.7633 110.4402 107.6804 109.2602 109.6833 106.8299 112.6807 107.6755 111.3628 108.6159 109.8247 106.4261 113.2735 107.6065 111.3286 108.3853 109.7563 106.1764 112.1449 107.7798 107.1945 110.0345 110.9367 108.6122 111.9318 110.1028 110.4269 107.8629 107.6494 108.7606 111.9403 110.1812 110.4174 107.8697 107.5204 108.8027 111.5163 109.9965 109.9625 108.7721 108.1638 108.3517 120.6312 113.5472 125.8216</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">33 33 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 13 13 13 6 6 6 13 13 13 6 6 9 9 3 3 3 14 14 14 15 15 15 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">2 4 6 14 15 6 14 15 10 18 19 10 18 19 11 20 21 11 20 21 5 16 17 5 16 17 12 22 23 12 22 23 1 2 1 2 4 16 17 4 16 17 4 16 17 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">1.3108 -178.7123 -137.629 100.2384 -18.0866 90.1944 -31.9382 -150.2632 73.3138 -166.9309 -50.6142 -155.0087 -35.2534 81.0633 -153.4213 -33.6385 82.3179 74.4571 -165.7601 -49.8036 90.9548 -146.4879 -30.1856 -88.6572 33.9002 150.2024 91.8948 -146.8448 -30.0958 -88.4767 32.7838 149.5328 0.2587 -179.7659 -179.339 0.6364 -174.1916 62.5922 -54.1979 -50.438 -173.6542 69.5556 65.5022 -57.7139 -174.5041 -60.5821 59.3843 179.5016 -179.7922 -59.8258 60.2914 64.1916 -175.842 -55.7247 -62.2745 57.7591 177.9731 178.3887 -61.5777 58.6363 62.8376 -177.1288 -56.9148 -58.6595 62.1086 -178.6399 -178.6143 -57.8462 61.4053 61.1705 -178.0614</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.697612"
                                 y3="-2.384734"
                                 z3="-0.163256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.948057"
                                 y3="-0.696717"
                                 z3="-1.106061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.135171"
                                 y3="0.123078"
                                 z3="-0.166011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.617104"
                                 y3="0.275267"
                                 z3="-0.248265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.798005"
                                 y3="-0.049001"
                                 z3="-0.81303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.241676"
                                 y3="0.163167"
                                 z3="0.312493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.038713"
                                 y3="-1.050479"
                                 z3="-0.399622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.779126"
                                 y3="1.416474"
                                 z3="-0.572995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.108968"
                                 y3="1.669151"
                                 z3="-0.4912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.540178"
                                 y3="-2.263712"
                                 z3="0.38518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.849797"
                                 y3="1.809165"
                                 z3="0.445878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.820239"
                                 y3="2.221004"
                                 z3="0.738773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.405105"
                                 y3="-0.782525"
                                 z3="-0.501179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.617893"
                                 y3="0.660956"
                                 z3="-1.646782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.676874"
                                 y3="-1.062224"
                                 z3="-1.25545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.172174"
                                 y3="-0.657569"
                                 z3="1.063852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.002008"
                                 y3="1.089902"
                                 z3="0.884755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.055864"
                                 y3="-0.775092"
                                 z3="-0.037351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.143161"
                                 y3="-1.305091"
                                 z3="-1.476523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.994761"
                                 y3="2.205674"
                                 z3="-0.594936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.219044"
                                 y3="1.375035"
                                 z3="-1.593142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.799012"
                                 y3="1.676013"
                                 z3="-1.372226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.237987"
                                 y3="2.304812"
                                 z3="-0.765191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.59576"
                                 y3="-2.655105"
                                 z3="-0.010757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.363455"
                                 y3="-2.005764"
                                 z3="1.438073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.273649"
                                 y3="-3.07632"
                                 z3="0.358398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.712298"
                                 y3="1.133066"
                                 z3="0.417716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.451172"
                                 y3="1.772065"
                                 z3="1.469087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.213911"
                                 y3="2.825136"
                                 z3="0.262187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.178277"
                                 y3="2.232436"
                                 z3="1.626199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.710598"
                                 y3="1.621808"
                                 z3="0.987495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.166439"
                                 y3="3.24653"
                                 z3="0.561593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.773979"
                                 y3="-3.137506"
                                 z3="-0.511802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.2396999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20N2S2/c1-4-10(5-2)7-8-11(6-3)9(12)13/h12H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,9,5,6,13,3,4,1,2/E:(1,2)(4,5)/CRV:9.3,13.1/rA:33SS1NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s7;s8;s9;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.966949 0.000000 4.580322 6.209784 0.000000 2.662576 2.667191 3.756261 0.000000 3.479362 4.799011 1.495412 2.501372 0.000000 2.972858 4.060660 2.424866 1.489570 1.546853 0.000000 4.926345 7.031299 1.499399 4.843258 2.488903 3.569453 0.000000 5.887126 7.071402 1.501062 4.553531 2.475899 3.388231 2.486624 0.000000 4.087878 3.059025 4.528665 1.497952 3.392066 2.529958 5.822662 4.895304 0.000000 4.274844 6.839332 2.482863 4.912297 3.061996 3.692389 1.528524 3.810376 6.152236 0.000000 6.980944 8.336335 2.481379 5.720287 3.788280 4.412171 3.090355 1.529263 6.033622 4.278681 0.000000 4.825637 3.631595 5.456740 2.491520 4.544525 3.326469 6.806311 5.806969 1.524232 6.997984 6.689154 0.000000 1.783763 1.659502 4.641827 1.343069 3.300791 2.497363 5.451355 5.631785 2.469517 5.237878 6.836488 3.275821 0.000000 4.103491 4.794117 2.187265 2.664548 1.109785 2.196682 3.216331 2.528785 3.128514 4.046941 4.017812 4.466024 3.540418 0.000000 2.929181 4.641756 2.172199 2.840007 1.112218 2.191749 2.512143 3.321017 3.975601 2.758105 4.605088 5.194835 3.185240 1.768041 0.000000 2.610719 4.355152 2.728702 2.163251 2.198702 1.114889 3.550483 3.961199 3.403378 3.224460 4.758458 3.924807 2.729637 3.116128 2.502756 0.000000 4.005808 4.767249 2.570290 2.134455 2.195358 1.115241 3.934061 3.156959 2.582259 4.237807 3.942887 3.040251 3.346890 2.641392 3.110145 1.764848 0.000000 5.975725 8.075335 2.124223 5.773240 3.426738 4.412660 1.114304 2.592284 6.647214 2.166062 2.637112 7.540541 6.477601 4.058589 3.603302 4.370671 4.560132 0.000000 5.130632 7.126902 2.184755 5.163940 2.741850 4.100425 1.111509 2.890640 6.115704 2.179101 3.727405 7.273446 5.657528 3.204888 2.488057 4.226610 4.604749 1.784697 0.000000 5.906929 6.633416 2.130938 4.110015 2.561903 3.161789 3.424984 1.112900 4.139953 4.607984 2.163717 4.996323 5.319487 2.321271 3.585005 3.955420 2.724247 3.666608 3.797564 0.000000 6.352475 7.476412 2.186065 5.138727 2.915113 4.132391 2.709267 1.111731 5.448715 4.197034 2.178054 6.528892 6.121969 2.697920 3.537923 4.763555 4.073874 2.782768 2.683735 1.784726 0.000000 4.377711 2.649716 5.311565 2.149950 4.028263 3.415692 6.516038 5.641077 1.119113 6.864172 6.894193 2.180317 2.637858 3.575047 4.426439 4.275554 3.641527 7.401293 6.648855 4.885180 6.029626 0.000000 4.750308 4.058306 4.061671 2.128379 3.112553 2.596282 5.448099 4.118650 1.112539 6.038981 5.253370 2.184594 3.311120 2.631303 3.904354 3.641024 2.392900 6.167691 5.721176 3.238746 4.627647 1.789044 0.000000 3.307968 5.980709 2.834320 4.354995 2.841097 3.379840 2.192750 4.277175 5.714458 1.096303 5.021843 6.621124 4.444546 3.824796 2.220559 2.875852 4.168919 3.096331 2.522986 4.911989 4.623962 6.318718 5.761950 0.000000 4.381796 6.929748 2.675288 4.887912 3.368534 3.571820 2.178455 3.991101 6.101611 1.098341 4.212760 6.724974 5.291141 4.435619 3.315100 2.896047 3.935063 2.560406 3.097379 4.690978 4.620617 6.935728 6.033724 1.763550 0.000000 5.046172 7.743396 3.436173 5.959919 4.082367 4.780575 2.175735 4.614894 7.225917 1.095002 4.920118 8.083427 6.184546 5.004100 3.661192 4.268690 5.325823 2.462545 2.553667 5.517596 4.860664 7.902970 7.111532 1.768901 1.772073 0.000000 7.334807 8.981745 2.828851 6.421891 4.270095 5.049122 2.869982 2.190658 6.902404 4.032030 1.096271 7.617467 7.427737 4.609685 4.889113 5.242321 4.737581 2.068589 3.463371 3.092080 2.516328 7.740702 6.178847 4.924088 4.050981 4.448838 0.000000 6.815680 8.214308 2.669188 5.556719 3.945077 4.190870 3.410125 2.179034 5.896480 4.276945 1.098742 6.329731 6.686094 4.355534 4.811759 4.381321 3.568087 3.020433 4.270876 2.563073 3.096573 6.866374 5.221497 5.023179 3.931422 4.977146 1.761857 0.000000 7.891125 8.994069 3.435932 6.384601 4.591859 5.190459 4.103593 2.177261 6.471684 5.358440 1.094769 7.076113 7.576894 4.610768 5.470413 5.657706 4.601369 3.616123 4.607428 2.458255 2.556325 7.291974 5.572202 6.079659 5.305138 5.976666 1.770785 1.774074 0.000000 4.975083 4.379190 5.125158 2.767497 4.473594 3.123799 6.488333 5.484350 2.192139 6.634704 6.157109 1.095340 3.696915 4.582633 5.225952 3.562697 2.567347 7.118788 7.103428 4.727410 6.342741 3.112149 2.570628 6.388352 6.214906 7.714513 7.081601 5.650427 6.562918 0.000000 4.629116 3.132878 6.144085 2.779027 5.134296 3.823177 7.390427 6.677860 2.180367 7.384595 7.582086 1.101652 3.114688 5.157372 5.611127 4.209731 3.747949 8.192275 7.849340 5.949463 7.398684 2.530259 3.106800 6.888100 7.089176 8.440846 8.456281 7.179517 8.048100 1.768846 0.000000 5.864639 4.352148 6.196162 3.447421 5.335441 4.257161 7.608688 6.323459 2.171346 7.934694 7.162889 1.096791 4.235847 5.087561 6.052938 4.945693 3.843059 8.288175 8.042526 5.390633 6.994267 2.518170 2.523116 7.604960 7.676883 9.027428 8.158549 6.840349 7.398431 1.771507 1.765566 0.000000 1.358939 2.772914 5.903451 3.613147 4.731667 4.241045 6.177026 7.181884 4.852486 5.459703 8.322326 5.502700 2.383719 5.217402 4.094899 3.924559 5.244537 7.242435 6.269049 7.162218 7.579489 4.889879 5.660592 4.424746 5.610355 6.110221 8.668687 8.171922 9.218610 5.810524 5.077028 6.485531 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8900150 0.3180527 0.2504851</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.94239 -9.94234 -9.92716 -9.92497 -9.92040 -9.88880 -9.88329 -9.87873 -7.70228 -7.62725 -5.72554 -5.71918 -5.71169 -5.65063 -5.64316 -5.63801 -0.90104 -0.83786 -0.75148 -0.71080 -0.69164 -0.68078 -0.66104 -0.62991 -0.58710 -0.57681 -0.56206 -0.51622 -0.49246 -0.46222 -0.44186 -0.43430 -0.41284 -0.40655 -0.40044 -0.38946 -0.38638 -0.37399 -0.35984 -0.35047 -0.34298 -0.33748 -0.33303 -0.32505 -0.32058 -0.31479 -0.31063 -0.30548 -0.29678 -0.29434 -0.28778 -0.22354 -0.18858 -0.17266 -0.16881</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.04252 -0.00246 0.02895 0.06749 0.07678 0.07755 0.08596 0.09283 0.09903 0.10254 0.10844 0.11831 0.12201 0.13031 0.13615 0.14096 0.14508 0.15765 0.15903 0.16835 0.17126 0.17667 0.17827 0.18645 0.18947 0.19474 0.20074 0.20923 0.21547 0.21723 0.22043 0.23578 0.25105 0.25625 0.26140 0.27207 0.28251 0.28753 0.30299 0.30756 0.31909 0.32424 0.32889 0.34922 0.35791 0.37120 0.37812 0.38098 0.39775 0.41244 0.42069 0.43246 0.43879 0.45086 0.46686 0.46774 0.47944 0.49894 0.51445 0.54048 0.55490 0.56689 0.57799 0.59443 0.61544 0.65361 0.68749 0.70056 0.73595 0.77319 0.79517 0.80375 0.82819 0.85028 0.85982 0.87698 0.89528 0.91499 0.92182 0.94904 0.95395 0.98015 0.98662 1.01186 1.04163 1.04761 1.07523 1.08639 1.09044 1.09283 1.10291 1.10895 1.12731 1.13971 1.16305 1.17447 1.18813 1.21802 1.23275 1.28228 1.32548 1.34916 1.39694 1.46775 1.52385 5.09899 5.13258 5.15759 5.19685 5.21806 5.25625 7.34570 7.46950 22.41834 22.49089 22.50943 22.53154 22.55970 22.62691 22.63523 22.65222 22.66191 31.47049 31.53349 191.58121 191.72561</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-88.09757 -88.02301 -14.05004 -13.99377 -9.98899 -9.94239 -9.94234 -9.92716 -9.92497 -9.92040 -9.88880 -9.88329 -9.87873 -7.70228 -7.62725 -5.72554 -5.71918 -5.71169 -5.65063 -5.64316 -5.63801 -0.90104 -0.83786 -0.75148 -0.71080 -0.69164 -0.68078 -0.66104 -0.62991 -0.58710 -0.57681 -0.56206 -0.51622 -0.49246 -0.46222 -0.44186 -0.43430 -0.41284 -0.40655 -0.40044 -0.38946 -0.38638 -0.37399 -0.35984 -0.35047 -0.34298 -0.33748 -0.33303 -0.32505 -0.32058 -0.31479 -0.31063 -0.30548 -0.29678 -0.29434 -0.28778 -0.22354 -0.18858 -0.17266 -0.16881 -0.04252 -0.00246 0.02895 0.06749 0.07678 0.07755 0.08596 0.09283 0.09903 0.10254 0.10844 0.11831 0.12201 0.13031 0.13615 0.14096 0.14508 0.15765 0.15903 0.16835 0.17126 0.17667 0.17827 0.18645 0.18947 0.19474 0.20074 0.20923 0.21547 0.21723 0.22043 0.23578 0.25105 0.25625 0.26140 0.27207 0.28251 0.28753 0.30299 0.30756 0.31909 0.32424 0.32889 0.34922 0.35791 0.37120 0.37812 0.38098 0.39775 0.41244 0.42069 0.43246 0.43879 0.45086 0.46686 0.46774 0.47944 0.49894 0.51445 0.54048 0.55490 0.56689 0.57799 0.59443 0.61544 0.65361 0.68749 0.70056 0.73595 0.77319 0.79517 0.80375 0.82819 0.85028 0.85982 0.87698 0.89528 0.91499 0.92182 0.94904 0.95395 0.98015 0.98662 1.01186 1.04163 1.04761 1.07523 1.08639 1.09044 1.09283 1.10291 1.10895 1.12731 1.13971 1.16305 1.17447 1.18813 1.21802 1.23275 1.28228 1.32548 1.34916 1.39694 1.46775 1.52385 5.09899 5.13258 5.15759 5.19685 5.21806 5.25625 7.34570 7.46950 22.41834 22.49089 22.50943 22.53154 22.55970 22.62691 22.63523 22.65222 22.66191 31.47049 31.53349 191.58121 191.72561</array>
                     <matrix cols="186"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  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="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="186">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|15  H  1S|2S|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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="186">0.74100 1.22743 0.97650 1.00906 1.07628 0.84564 1.79967 1.78982 1.80881 0.20996 0.21189 0.20965 0.72735 0.59623 0.82931 0.62670 0.33498 0.93262 0.74100 1.22742 0.97681 1.00981 1.05414 0.87315 1.79081 1.80910 1.79797 0.21330 0.20993 0.21220 0.58812 0.82738 0.67615 0.32840 0.90793 0.71817 1.15951 0.83077 0.83733 0.78041 0.89135 0.89448 1.19249 0.06694 0.03704 0.40807 1.15920 0.83112 0.82725 0.63980 0.99075 0.96038 1.12619 0.05934 -0.01278 0.33028 1.17435 0.81419 0.73371 0.63631 0.79736 0.95279 0.87627 0.01467 0.24059 0.12421 1.17440 0.81411 0.73742 0.65488 0.75397 0.96448 0.89548 0.03812 0.27871 0.13978 1.17436 0.81423 0.73489 0.61528 0.87640 0.82481 0.91983 0.14754 0.04233 0.17611 1.17437 0.81423 0.73590 0.61359 0.89671 0.81667 0.90414 0.12168 0.09078 0.16059 1.17435 0.81424 0.73630 0.62932 0.93504 0.75607 0.92920 0.15787 0.06935 0.14505 1.17422 0.81431 0.72724 0.67791 0.92070 0.89093 0.91212 0.21260 0.15900 0.20845 1.17422 0.81433 0.72785 0.66795 0.90131 0.91911 0.90097 0.17567 0.22298 0.18550 1.17421 0.81439 0.72754 0.66523 0.92146 0.92295 0.88156 0.20332 0.20558 0.14158 1.17444 0.81418 0.77751 0.62067 0.92951 0.85642 0.80051 0.17521 0.21536 0.27601 0.51437 0.26764 0.51154 0.24279 0.50658 0.22200 0.50903 0.24817 0.51494 0.28144 0.51512 0.28999 0.51530 0.28352 0.51478 0.28930 0.50064 0.24375 0.51362 0.27851 0.51520 0.25464 0.51081 0.26037 0.51369 0.27238 0.51606 0.27006 0.51016 0.25824 0.51392 0.27223 0.51420 0.27013 0.50734 0.23548 0.51171 0.26635 0.49686 0.34046</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.8667 1.7792 0.3339</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2695</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.4618 -89.5495 -99.8741</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1900 6.7396 -0.7326</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.8333 10.0790 -0.2457 3.1900 6.7396 -0.7326</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-186.0182 43.8220 75.9573 -17.4798 25.8496 41.4052 -41.0926 21.9888 19.0712 -1.5038</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4488.6853 -1447.5235 -393.6822 207.0650 262.2381 97.5845 -57.8135 181.7870 -70.6490 -894.2430 -810.6675 -330.6715 -36.3559 47.5978 60.4396</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.676839"
                                 y3="-2.375434"
                                 z3="0.342116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.072091"
                                 y3="-0.80333"
                                 z3="-0.865988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.155601"
                                 y3="0.043708"
                                 z3="-0.191628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.651815"
                                 y3="0.293993"
                                 z3="-0.183986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.788727"
                                 y3="-0.06537"
                                 z3="-0.74792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.264301"
                                 y3="0.252388"
                                 z3="0.347194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.071868"
                                 y3="-1.044362"
                                 z3="-0.626565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.730049"
                                 y3="1.40855"
                                 z3="-0.32644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.136119"
                                 y3="1.625092"
                                 z3="-0.647531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.759393"
                                 y3="-2.391235"
                                 z3="0.052948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.785897"
                                 y3="1.733454"
                                 z3="0.747522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.85984"
                                 y3="2.401771"
                                 z3="0.47041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.470209"
                                 y3="-0.798061"
                                 z3="-0.269764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.633565"
                                 y3="0.615106"
                                 z3="-1.619358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.615066"
                                 y3="-1.091705"
                                 z3="-1.114291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.183804"
                                 y3="-0.492977"
                                 z3="1.156699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.047513"
                                 y3="1.238072"
                                 z3="0.797158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.100809"
                                 y3="-0.743999"
                                 z3="-0.357832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.058629"
                                 y3="-1.168253"
                                 z3="-1.738703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.898449"
                                 y3="2.133053"
                                 z3="-0.229046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.165294"
                                 y3="1.568393"
                                 z3="-1.345704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.821458"
                                 y3="1.45753"
                                 z3="-1.496181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.254594"
                                 y3="2.185288"
                                 z3="-1.011019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.736984"
                                 y3="-2.742493"
                                 z3="-0.177429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.844362"
                                 y3="-2.291923"
                                 z3="1.149109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.466562"
                                 y3="-3.169665"
                                 z3="-0.289587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.659511"
                                 y3="1.060086"
                                 z3="0.684558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.34871"
                                 y3="1.62777"
                                 z3="1.755666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.154331"
                                 y3="2.769167"
                                 z3="0.625512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.202034"
                                 y3="2.561808"
                                 z3="1.344108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.754872"
                                 y3="1.84625"
                                 z3="0.797039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.181479"
                                 y3="3.39044"
                                 z3="0.09564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.817238"
                                 y3="-3.114215"
                                 z3="0.099195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.2396999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20N2S2/c1-4-10(5-2)7-8-11(6-3)9(12)13/h12H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,9,5,6,13,3,4,1,2/E:(1,2)(4,5)/CRV:9.3,13.1/rA:33SS1NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s7;s8;s9;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.109383 0.000000 4.563412 6.321106 0.000000 2.720892 2.743534 3.815642 0.000000 3.550154 4.917934 1.479765 2.530496 0.000000 2.983410 4.133475 2.487932 1.486297 1.552131 0.000000 5.025964 7.152033 1.487485 4.929529 2.487144 3.709419 0.000000 5.846894 7.173049 1.486929 4.523634 2.473624 3.279730 2.494733 0.000000 4.146630 3.113349 4.596464 1.490385 3.379713 2.525370 5.852312 4.881555 0.000000 4.445675 7.073547 2.520582 5.169657 3.151915 4.027164 1.540600 3.818791 6.370840 0.000000 6.847540 8.413481 2.528856 5.701620 3.801992 4.331042 3.180285 1.540705 6.085079 4.306879 0.000000 4.923174 3.678068 5.581523 2.516006 4.569808 3.372218 6.947254 5.733089 1.541685 7.397497 6.685002 0.000000 1.868673 1.709250 4.702425 1.367373 3.374335 2.519943 5.559010 5.649339 2.475074 5.476412 6.825123 3.307355 0.000000 4.257779 4.972196 2.163678 2.717788 1.116480 2.192044 3.112040 2.587747 3.104138 4.043989 4.097563 4.445580 3.667678 0.000000 3.003650 4.702579 2.124551 2.815027 1.103517 2.171591 2.505194 3.368254 3.894594 2.765749 4.637029 5.175965 3.212223 1.780067 0.000000 2.536995 4.393900 2.752968 2.138180 2.180879 1.103334 3.752793 3.782333 3.398969 3.672065 4.569786 4.001465 2.712106 3.098779 2.480738 0.000000 3.989886 4.809428 2.694052 2.104213 2.187584 1.105006 4.119106 3.001065 2.568888 4.648058 3.865605 3.061068 3.339703 2.586795 3.085532 1.773238 0.000000 6.044231 8.188897 2.105217 5.848106 3.403321 4.532553 1.105059 2.552143 6.678008 2.163684 2.731072 7.683260 6.571831 3.931971 3.583788 4.551344 4.740378 0.000000 5.311473 7.193189 2.162810 5.171421 2.711173 4.172655 1.119095 2.956749 5.998236 2.189804 3.889748 7.256274 5.732615 3.012565 2.523242 4.399172 4.676442 1.781273 0.000000 5.782332 6.683965 2.105442 3.998568 2.516699 2.923430 3.410410 1.107225 4.087896 4.614101 2.162365 4.816924 5.261013 2.416001 3.581870 3.626582 2.375049 3.625521 3.810997 0.000000 6.469062 7.631182 2.162414 5.116466 2.945267 4.044737 2.711527 1.119771 5.347489 4.218962 2.189518 6.347836 6.206178 2.719061 3.692335 4.661300 3.875965 2.682953 2.766778 1.780635 0.000000 4.402398 2.659457 5.335904 2.108018 3.989054 3.374826 6.461191 5.673617 1.103618 6.954042 6.983372 2.181867 2.591364 3.558376 4.295828 4.218941 3.605875 7.352575 6.444298 4.933506 5.989669 0.000000 4.775924 4.109885 4.109403 2.102085 3.051203 2.561547 5.412644 4.116959 1.105907 6.179699 5.357534 2.195065 3.305684 2.529959 3.774251 3.608142 2.371448 6.139032 5.511774 3.248983 4.475263 1.794457 0.000000 3.472585 6.162777 2.817509 4.550192 2.896833 3.640011 2.206193 4.270778 5.856425 1.105340 5.008761 6.929209 4.635711 3.817089 2.204884 3.244942 4.469804 3.100677 2.581192 4.878492 4.689208 6.337089 5.824726 0.000000 4.593417 7.356212 2.779773 5.355345 3.575178 4.096385 2.182014 3.985450 6.586055 1.103926 4.153483 7.418175 5.699956 4.582887 3.396066 3.522223 4.576863 2.499120 3.106123 4.730166 4.607508 7.290918 6.443059 1.785779 0.000000 5.242559 7.922315 3.471884 6.181089 4.125230 5.102477 2.187750 4.637226 7.382943 1.106061 5.021767 8.464151 6.392977 4.911075 3.623408 4.752008 5.740896 2.508143 2.504395 5.530050 4.863676 7.899747 7.175325 1.785076 1.796499 0.000000 7.215913 9.061864 2.840826 6.416705 4.278038 5.001011 2.944207 2.205984 6.947969 3.990113 1.104803 7.641113 7.429425 4.659858 4.921747 5.108094 4.711734 2.157185 3.660671 3.099902 2.571580 7.802466 6.254414 4.872760 3.840122 4.501431 0.000000 6.578746 8.237208 2.779337 5.526885 3.960830 4.114525 3.590536 2.183109 5.988214 4.404423 1.103928 6.387256 6.621695 4.448403 4.806766 4.163530 3.550343 3.264631 4.484697 2.509512 3.107356 6.976708 5.399609 5.043185 3.998283 5.216543 1.785423 0.000000 7.781373 9.091827 3.477177 6.363419 4.609577 5.092734 4.157213 2.187708 6.519149 5.376191 1.106043 7.025498 7.577015 4.698426 5.519025 5.453728 4.475400 3.648584 4.721583 2.494777 2.511124 7.408347 5.681163 6.071793 5.254027 6.048153 1.783157 1.796959 0.000000 5.065192 4.439120 5.261967 2.789407 4.497031 3.175227 6.685960 5.333496 2.201910 7.128499 6.074323 1.105291 3.737007 4.540088 5.227612 3.666072 2.587159 7.317841 7.147842 4.412778 6.085242 3.109719 2.566327 6.779863 7.004487 8.225067 7.054855 5.643808 6.400215 0.000000 4.727345 3.144290 6.257820 2.791910 5.165799 3.863527 7.548952 6.596059 2.180838 7.806767 7.541775 1.102894 3.127429 5.158786 5.601885 4.284141 3.756912 8.351937 7.870261 5.752838 7.249638 2.506237 3.104096 7.222647 7.797328 8.859417 8.451778 7.171302 7.964715 1.795164 0.000000 5.964058 4.393816 6.306153 3.464974 5.330736 4.291920 7.700221 6.249176 2.182094 8.289967 7.191306 1.105156 4.264149 5.019787 5.997275 5.019245 3.866078 8.386355 7.942635 5.243292 6.758613 2.529752 2.527840 7.866302 8.349240 9.347718 8.201128 6.964629 7.381115 1.790144 1.790325 0.000000 1.380332 2.801148 5.897981 3.613072 4.797504 4.232376 6.284313 7.170004 4.845880 5.623491 8.217154 5.528628 2.370892 5.363703 4.164589 3.863182 5.205855 7.327085 6.456814 7.062525 7.733385 4.842117 5.635527 4.577732 5.816546 6.296060 8.583077 7.952938 9.137503 5.843417 5.096308 6.514846 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8582063 0.3105063 0.2434570</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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 38006 LenC2= 7247 LenP2D= 22814.</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= 186 RedAO= T EigKep= 2.53D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 182 182 182 182 MxSgAt= 33 MxSgA2= 33.</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">-1259.48663609853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.56205703470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075420936177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.73254979437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170492759662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.72911154902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003438245344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74511929038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016007741363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74855582012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003436529736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74863965605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083835926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74864966043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010004384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74871905525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069394823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74871881041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000244842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74871916659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74871934386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74871939255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74871939358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74871939364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.74871939362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1259.74871939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.255572783052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.092644767967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.515556996755e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.52128063e+00 7.00009148e-01 1.31375483e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 16 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030910058 -0.021816889 0.013060369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039632278 0.005187137 -0.015511958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006285471 0.000754537 -0.021129350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014871560 0.020903173 0.008275687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002257296 -0.004100415 0.009080912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003248802 0.001423563 0.001728546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002772534 0.005828364 0.009899462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005339315 -0.000847042 0.009703201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842944 -0.000843155 -0.011266703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305726 -0.002987681 0.002020401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002101021 0.002731395 0.002288780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008425184 0.000846037 0.004955525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002863200 0.000202454 -0.001853172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001441245 0.002857988 0.001504938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001194462 0.003255683 0.003549919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001676288 0.002516277 -0.006775211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002228628 -0.003637021 -0.006883374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005844015 -0.001391452 -0.001412232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000700024 0.000538058 -0.003997691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001379981 -0.003654282 0.000653427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309196 -0.001393947 -0.003718370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005151727 -0.004594130 0.008024352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000321563 -0.004414549 0.002485667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004833910 -0.002198167 -0.002973074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001163262 0.002958009 0.003486255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004473594 -0.005661804 -0.001365246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004910246 -0.002258882 -0.001137784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003868896 -0.000029349 0.002242552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003421253 0.006334650 -0.002099039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005760022 0.000212220 0.004065975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000757854 -0.002394164 -0.001935498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491517 0.005757613 -0.001816775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009320125 -0.000084229 -0.003150491</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039632278</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007848344</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75982741847</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75984151057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014092104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75983984470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001665875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75984188775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002043052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75984194998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75984196141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75984196218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75984196223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75984196222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1259.75984196</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.255178586378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.065130477273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.501947745821e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.255178586378D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1888.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 15:01:57 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.047105 0.038201 -0.098393 0.088477 -0.364456 -0.451355 -0.325774 -0.328676 -0.346795 -0.697481 -0.689902 -0.657820 -0.639812 0.217987 0.245671 0.271421 0.242804 0.203616 0.194892 0.201182 0.195915 0.255608 0.207873 0.230164 0.228816 0.213929 0.213880 0.231594 0.213849 0.215676 0.257174 0.221949 0.162679</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="186">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|15  H  1S|2S|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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">0.74104 1.22736 0.97731 1.00877 1.07972 0.86801 1.79836 1.78971 1.80819 0.21032 0.21229 0.20999 0.70742 0.58830 0.81748 0.62445 0.40569 0.92962 0.74104 1.22737 0.97737 1.00960 1.06124 0.87888 1.78933 1.80844 1.79828 0.21343 0.21010 0.21224 0.56974 0.81757 0.67807 0.33988 0.91338 0.74129 1.15936 0.83097 0.82532 0.75115 0.89265 0.90500 1.22008 0.05234 0.03574 0.42433 1.15923 0.83111 0.82858 0.64803 0.98044 0.96629 1.11856 0.05625 0.00606 0.33477 1.17434 0.81421 0.73356 0.62788 0.79679 0.95566 0.87748 0.00919 0.22473 0.13477 1.17436 0.81412 0.73739 0.64555 0.75580 0.96802 0.90273 0.03277 0.27156 0.14631 1.17436 0.81426 0.73467 0.61526 0.87740 0.83468 0.90875 0.14973 0.04288 0.17633 1.17436 0.81425 0.73491 0.61465 0.90494 0.80493 0.90902 0.12089 0.08422 0.16105 1.17435 0.81423 0.73803 0.62772 0.93962 0.77207 0.91502 0.15983 0.06535 0.14639 1.17426 0.81434 0.72674 0.68202 0.91911 0.87381 0.91301 0.21847 0.13981 0.21185 1.17426 0.81435 0.72704 0.67688 0.89681 0.91424 0.89413 0.17879 0.21446 0.18055 1.17424 0.81440 0.72687 0.67433 0.91721 0.90775 0.88471 0.19865 0.18816 0.15757 1.17464 0.81417 0.77381 0.64931 0.89898 0.82024 0.77320 0.15946 0.20867 0.27287 0.51309 0.28430 0.51489 0.24359 0.51007 0.21776 0.51496 0.25324 0.51803 0.27728 0.51310 0.29404 0.51829 0.28292 0.51247 0.29278 0.50704 0.23506 0.51649 0.27354 0.51144 0.26442 0.50909 0.26517 0.50933 0.28404 0.51218 0.27675 0.50890 0.26483 0.50932 0.28226 0.51034 0.27989 0.50668 0.23858 0.50845 0.27234 0.48753 0.35244</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.004032 0.012756 -0.096949 0.070667 -0.348603 -0.448618 -0.328318 -0.323216 -0.352606 -0.673415 -0.671487 -0.643898 -0.545354 0.202614 0.241517 0.272170 0.231796 0.204687 0.192857 0.198786 0.194745 0.257895 0.209967 0.224142 0.225740 0.206627 0.211073 0.226272 0.208419 0.209772 0.254748 0.219215 0.160033</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.51915189e+00 8.80541736e-01 1.45216263e-03</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">-3.8613 2.2381 0.0037</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4630</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.5225 -90.4653 -99.9400</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8092 5.2341 -1.1297</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.5465 9.5106 0.0359 3.8092 5.2341 -1.1297</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-192.2672 50.3480 45.9884 -21.9479 31.3773 26.8525 -40.3601 24.0155 14.0609 -6.8039</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4621.1558 -1518.9661 -353.1138 192.2779 190.1595 79.4198 -43.3236 119.3690 -36.8177 -935.0946 -818.8194 -335.6338 -31.9725 43.7653 54.0254</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">-1259.759842</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.686E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.937E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.0976085,7.0708929,0.0267156,2.8320424,3.8914459,-0.8398782</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H20N2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5191519 0.8805417 0.0014522</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.67683926"
                        y3="-2.37543377"
                        z3="0.34211648">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017188 -0.000062122 0.000008361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000044701 -0.000037103 -0.000002428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002722 -0.000006222 0.000016680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000039020 -0.000004494 -0.000013822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010732 -0.000006679 -0.000050878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024047 -0.000046512 0.000038947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005325 -0.000007388 -0.000008730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009699 0.000022179 -0.000034941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000042338 -0.000052734 -0.000081167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000050497 0.000016023 -0.000011116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011188 -0.000019361 0.000021324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000062314 0.000054591 0.000072906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000101634 0.000131891 0.000028311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000019519 -0.000004411 0.000028755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009795 -0.000029269 0.000000722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017316 -0.000012494 -0.000011884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011472 0.000016625 0.000001659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001166 -0.000020040 0.000010833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000575 0.000002491 0.000004844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000400 0.000003653 0.000014120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000047 0.000005436 -0.000008838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000029132 -0.000003623 0.000013292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013600 0.000009312 0.000024774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022167 0.000000920 0.000012029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014331 0.000004344 -0.000006083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013326 0.000003261 -0.000008949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007735 0.000042086 -0.000004087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000169 0.000012232 -0.000014706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006522 0.000002562 -0.000009565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004434 -0.000012468 -0.000018598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000014339 -0.000008717 -0.000014841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000014509 -0.000004080 -0.000006281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004104 0.000010110 0.000009356</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="4.07209105"
                        y3="-0.80332955"
                        z3="-0.86598831"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.15560106"
                        y3="0.04370809"
                        z3="-0.19162837"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.65181534"
                        y3="0.29399327"
                        z3="-0.18398611"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7887268"
                        y3="-0.06536957"
                        z3="-0.74791982"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.26430118"
                        y3="0.25238786"
                        z3="0.34719379"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.07186814"
                        y3="-1.04436165"
                        z3="-0.62656502"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.730049"
                        y3="1.40855016"
                        z3="-0.32644002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.13611923"
                        y3="1.62509169"
                        z3="-0.64753103"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.75939319"
                        y3="-2.39123547"
                        z3="0.05294796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.78589684"
                        y3="1.73345438"
                        z3="0.74752206"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.85983955"
                        y3="2.40177147"
                        z3="0.47040968"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4702094"
                        y3="-0.79806094"
                        z3="-0.26976446"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6335653"
                        y3="0.61510637"
                        z3="-1.6193584"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.6150657"
                        y3="-1.09170474"
                        z3="-1.11429091"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.18380426"
                        y3="-0.49297652"
                        z3="1.1566985"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0475135"
                        y3="1.23807169"
                        z3="0.79715826"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.1008092"
                        y3="-0.74399859"
                        z3="-0.35783246"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.05862861"
                        y3="-1.16825317"
                        z3="-1.73870263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89844886"
                        y3="2.13305262"
                        z3="-0.2290461"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.1652937"
                        y3="1.56839339"
                        z3="-1.34570411"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.82145828"
                        y3="1.45753046"
                        z3="-1.49618081"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.2545939"
                        y3="2.18528767"
                        z3="-1.01101913"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.73698384"
                        y3="-2.74249291"
                        z3="-0.17742917"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.84436245"
                        y3="-2.2919226"
                        z3="1.1491092"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.46656211"
                        y3="-3.16966475"
                        z3="-0.28958694"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.65951074"
                        y3="1.06008622"
                        z3="0.68455812"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.34870958"
                        y3="1.62776962"
                        z3="1.75566607"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.15433054"
                        y3="2.76916695"
                        z3="0.62551153"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.20203425"
                        y3="2.5618077"
                        z3="1.34410772"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.75487223"
                        y3="1.84624998"
                        z3="0.79703927"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.18147941"
                        y3="3.39043984"
                        z3="0.09564009"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.81723781"
                        y3="-3.1142152"
                        z3="0.09919507"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.2396999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H20N2S2/c1-4-10(5-2)7-8-11(6-3)9(12)13/h12H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,9,5,6,13,3,4,1,2/E:(1,2)(4,5)/CRV:9.3,13.1/rA:33SS1NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s7;s8;s9;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207031</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H20N2S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.67684"
                        y3="-2.37543"
                        z3="0.34212"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.07209"
                        y3="-0.80333"
                        z3="-0.86599"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.1556"
                        y3="0.04371"
                        z3="-0.19163"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.65182"
                        y3="0.29399"
                        z3="-0.18399"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78873"
                        y3="-0.06537"
                        z3="-0.74792"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2643"
                        y3="0.25239"
                        z3="0.34719"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.07187"
                        y3="-1.04436"
                        z3="-0.62657"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.73005"
                        y3="1.40855"
                        z3="-0.32644"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.13612"
                        y3="1.62509"
                        z3="-0.64753"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.75939"
                        y3="-2.39123"
                        z3="0.05295"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7859"
                        y3="1.73345"
                        z3="0.74752"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.85984"
                        y3="2.40177"
                        z3="0.47041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.47021"
                        y3="-0.79806"
                        z3="-0.26976"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.63357"
                        y3="0.61511"
                        z3="-1.61936"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.61507"
                        y3="-1.09171"
                        z3="-1.11429"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.1838"
                        y3="-0.49298"
                        z3="1.1567"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.04751"
                        y3="1.23807"
                        z3="0.79716"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.10081"
                        y3="-0.7440"
                        z3="-0.35783"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.05863"
                        y3="-1.16825"
                        z3="-1.7387"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89845"
                        y3="2.13305"
                        z3="-0.22905"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.16529"
                        y3="1.56839"
                        z3="-1.3457"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.82146"
                        y3="1.45753"
                        z3="-1.49618"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.25459"
                        y3="2.18529"
                        z3="-1.01102"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.73698"
                        y3="-2.74249"
                        z3="-0.17743"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.84436"
                        y3="-2.29192"
                        z3="1.14911"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.46656"
                        y3="-3.16967"
                        z3="-0.28959"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.65951"
                        y3="1.06009"
                        z3="0.68456"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.34871"
                        y3="1.62777"
                        z3="1.75567"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.15433"
                        y3="2.76917"
                        z3="0.62551"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.20203"
                        y3="2.56181"
                        z3="1.34411"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.75487"
                        y3="1.84625"
                        z3="0.79704"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.18148"
                        y3="3.39044"
                        z3="0.09564"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.81724"
                        y3="-3.11422"
                        z3="0.0992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
               </bondArray>
               <formula concise="C 9 H 20 N 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.2396999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H20N2S2/c1-4-10(5-2)7-8-11(6-3)9(12)13/h12H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,9,5,6,13,3,4,1,2/E:(1,2)(4,5)/CRV:9.3,13.1/rA:33SS1NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s7;s8;s9;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/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-24637.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=000207031-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000207031</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 32 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000215 0.000058 0.084740 0.028528</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">-1.043268e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1048.2443020923</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.676839"
                                 y3="-2.375434"
                                 z3="0.342116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.072091"
                                 y3="-0.80333"
                                 z3="-0.865988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.155601"
                                 y3="0.043708"
                                 z3="-0.191628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.651815"
                                 y3="0.293993"
                                 z3="-0.183986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.788727"
                                 y3="-0.06537"
                                 z3="-0.74792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.264301"
                                 y3="0.252388"
                                 z3="0.347194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.071868"
                                 y3="-1.044362"
                                 z3="-0.626565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.730049"
                                 y3="1.40855"
                                 z3="-0.32644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.136119"
                                 y3="1.625092"
                                 z3="-0.647531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.759393"
                                 y3="-2.391235"
                                 z3="0.052948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.785897"
                                 y3="1.733454"
                                 z3="0.747522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.85984"
                                 y3="2.401771"
                                 z3="0.47041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.470209"
                                 y3="-0.798061"
                                 z3="-0.269764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.633565"
                                 y3="0.615106"
                                 z3="-1.619358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.615066"
                                 y3="-1.091705"
                                 z3="-1.114291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.183804"
                                 y3="-0.492977"
                                 z3="1.156699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.047513"
                                 y3="1.238072"
                                 z3="0.797158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.100809"
                                 y3="-0.743999"
                                 z3="-0.357832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.058629"
                                 y3="-1.168253"
                                 z3="-1.738703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.898449"
                                 y3="2.133053"
                                 z3="-0.229046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.165294"
                                 y3="1.568393"
                                 z3="-1.345704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.821458"
                                 y3="1.45753"
                                 z3="-1.496181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.254594"
                                 y3="2.185288"
                                 z3="-1.011019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.736984"
                                 y3="-2.742493"
                                 z3="-0.177429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.844362"
                                 y3="-2.291923"
                                 z3="1.149109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.466562"
                                 y3="-3.169665"
                                 z3="-0.289587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.659511"
                                 y3="1.060086"
                                 z3="0.684558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.34871"
                                 y3="1.62777"
                                 z3="1.755666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.154331"
                                 y3="2.769167"
                                 z3="0.625512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.202034"
                                 y3="2.561808"
                                 z3="1.344108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.754872"
                                 y3="1.84625"
                                 z3="0.797039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.181479"
                                 y3="3.39044"
                                 z3="0.09564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.817238"
                                 y3="-3.114215"
                                 z3="0.099195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.2396999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20N2S2/c1-4-10(5-2)7-8-11(6-3)9(12)13/h12H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,9,5,6,13,3,4,1,2/E:(1,2)(4,5)/CRV:9.3,13.1/rA:33SS1NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s7;s8;s9;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.109382 0.000000 4.563412 6.321106 0.000000 2.720891 2.743534 3.815641 0.000000 3.550153 4.917934 1.479765 2.530496 0.000000 2.983410 4.133475 2.487931 1.486297 1.552132 0.000000 5.025964 7.152033 1.487485 4.929529 2.487144 3.709419 0.000000 5.846894 7.173049 1.486929 4.523634 2.473624 3.279729 2.494733 0.000000 4.146631 3.113349 4.596464 1.490385 3.379714 2.525371 5.852312 4.881555 0.000000 4.445675 7.073546 2.520581 5.169656 3.151914 4.027164 1.540599 3.818791 6.370839 0.000000 6.847540 8.413481 2.528855 5.701620 3.801992 4.331042 3.180285 1.540705 6.085079 4.306879 0.000000 4.923174 3.678068 5.581523 2.516006 4.569809 3.372218 6.947255 5.733090 1.541686 7.397497 6.685003 0.000000 1.868673 1.709250 4.702425 1.367373 3.374334 2.519943 5.559010 5.649339 2.475075 5.476412 6.825123 3.307355 0.000000 4.257778 4.972195 2.163678 2.717787 1.116480 2.192043 3.112040 2.587747 3.104137 4.043988 4.097563 4.445580 3.667677 0.000000 3.003649 4.702580 2.124551 2.815027 1.103517 2.171592 2.505193 3.368254 3.894595 2.765748 4.637029 5.175966 3.212223 1.780067 0.000000 2.536995 4.393900 2.752968 2.138180 2.180880 1.103335 3.752793 3.782333 3.398970 3.672065 4.569786 4.001466 2.712106 3.098779 2.480739 0.000000 3.989886 4.809429 2.694052 2.104213 2.187584 1.105006 4.119105 3.001064 2.568888 4.648058 3.865605 3.061069 3.339703 2.586794 3.085532 1.773239 0.000000 6.044231 8.188897 2.105217 5.848105 3.403321 4.532553 1.105059 2.552143 6.678008 2.163683 2.731071 7.683260 6.571831 3.931971 3.583788 4.551343 4.740378 0.000000 5.311474 7.193189 2.162811 5.171421 2.711173 4.172655 1.119096 2.956749 5.998236 2.189804 3.889748 7.256275 5.732615 3.012565 2.523242 4.399173 4.676442 1.781274 0.000000 5.782332 6.683965 2.105443 3.998568 2.516700 2.923430 3.410410 1.107226 4.087896 4.614101 2.162365 4.816925 5.261013 2.416001 3.581870 3.626582 2.375048 3.625521 3.810998 0.000000 6.469062 7.631182 2.162414 5.116466 2.945267 4.044737 2.711527 1.119771 5.347489 4.218962 2.189518 6.347837 6.206178 2.719061 3.692335 4.661301 3.875964 2.682953 2.766777 1.780635 0.000000 4.402397 2.659457 5.335904 2.108018 3.989054 3.374826 6.461191 5.673616 1.103618 6.954041 6.983371 2.181867 2.591364 3.558375 4.295828 4.218942 3.605875 7.352574 6.444298 4.933506 5.989669 0.000000 4.775924 4.109886 4.109403 2.102086 3.051204 2.561547 5.412644 4.116959 1.105907 6.179699 5.357534 2.195065 3.305685 2.529959 3.774252 3.608143 2.371448 6.139032 5.511774 3.248983 4.475264 1.794457 0.000000 3.472585 6.162777 2.817509 4.550192 2.896833 3.640011 2.206193 4.270777 5.856426 1.105340 5.008760 6.929209 4.635711 3.817088 2.204884 3.244942 4.469804 3.100676 2.581192 4.878492 4.689208 6.337089 5.824726 0.000000 4.593416 7.356211 2.779773 5.355344 3.575177 4.096385 2.182014 3.985450 6.586054 1.103926 4.153483 7.418175 5.699955 4.582887 3.396066 3.522223 4.576863 2.499120 3.106123 4.730167 4.607508 7.290917 6.443059 1.785778 0.000000 5.242559 7.922315 3.471884 6.181089 4.125229 5.102477 2.187750 4.637226 7.382943 1.106061 5.021767 8.464151 6.392976 4.911075 3.623408 4.752007 5.740896 2.508143 2.504395 5.530051 4.863675 7.899747 7.175326 1.785076 1.796499 0.000000 7.215913 9.061864 2.840826 6.416705 4.278038 5.001011 2.944207 2.205985 6.947969 3.990112 1.104803 7.641114 7.429424 4.659858 4.921747 5.108094 4.711734 2.157185 3.660671 3.099902 2.571580 7.802466 6.254414 4.872760 3.840122 4.501431 0.000000 6.578747 8.237209 2.779337 5.526885 3.960831 4.114525 3.590537 2.183109 5.988214 4.404423 1.103927 6.387257 6.621695 4.448403 4.806767 4.163530 3.550343 3.264631 4.484697 2.509512 3.107356 6.976709 5.399609 5.043185 3.998284 5.216544 1.785423 0.000000 7.781374 9.091827 3.477178 6.363419 4.609578 5.092735 4.157214 2.187709 6.519149 5.376191 1.106043 7.025499 7.577016 4.698427 5.519026 5.453729 4.475400 3.648584 4.721584 2.494777 2.511124 7.408347 5.681163 6.071794 5.254027 6.048153 1.783158 1.796959 0.000000 5.065193 4.439121 5.261967 2.789408 4.497032 3.175227 6.685960 5.333496 2.201910 7.128498 6.074323 1.105291 3.737007 4.540088 5.227613 3.666072 2.587159 7.317840 7.147843 4.412777 6.085242 3.109720 2.566327 6.779863 7.004487 8.225067 7.054855 5.643808 6.400215 0.000000 4.727345 3.144290 6.257820 2.791910 5.165799 3.863527 7.548951 6.596058 2.180838 7.806766 7.541775 1.102893 3.127428 5.158786 5.601885 4.284141 3.756912 8.351936 7.870261 5.752838 7.249638 2.506237 3.104096 7.222647 7.797328 8.859417 8.451778 7.171302 7.964715 1.795164 0.000000 5.964059 4.393817 6.306153 3.464974 5.330737 4.291920 7.700221 6.249176 2.182094 8.289967 7.191306 1.105156 4.264149 5.019787 5.997275 5.019246 3.866078 8.386354 7.942635 5.243292 6.758613 2.529753 2.527839 7.866302 8.349240 9.347718 8.201128 6.964629 7.381115 1.790144 1.790325 0.000000 1.380333 2.801147 5.897981 3.613071 4.797504 4.232376 6.284313 7.170004 4.845880 5.623491 8.217154 5.528627 2.370892 5.363702 4.164590 3.863182 5.205855 7.327085 6.456814 7.062526 7.733385 4.842117 5.635527 4.577733 5.816545 6.296060 8.583077 7.952939 9.137503 5.843417 5.096308 6.514846 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H20N2S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.480481"
                                 y3="-2.072651"
                                 z3="0.625034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.816442"
                                 y3="-0.36532"
                                 z3="-0.513635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.481868"
                                 y3="0.046762"
                                 z3="-0.170329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.292863"
                                 y3="0.57231"
                                 z3="0.014929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.084191"
                                 y3="0.021582"
                                 z3="-0.655682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.113405"
                                 y3="0.445069"
                                 z3="0.47893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.295312"
                                 y3="-1.116479"
                                 z3="-0.615067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.144125"
                                 y3="1.362135"
                                 z3="-0.375676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.704423"
                                 y3="1.921609"
                                 z3="-0.465966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.922994"
                                 y3="-2.41779"
                                 z3="0.120742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.273597"
                                 y3="1.639396"
                                 z3="0.634865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.313431"
                                 y3="2.779414"
                                 z3="0.661009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.189991"
                                 y3="-0.459551"
                                 z3="0.00339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.93361"
                                 y3="0.68705"
                                 z3="-1.539427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.819734"
                                 y3="-0.999253"
                                 z3="-0.98081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.181853"
                                 y3="-0.281403"
                                 z3="1.306516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.422189"
                                 y3="1.424573"
                                 z3="0.886684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.355302"
                                 y3="-0.884094"
                                 z3="-0.406322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.216794"
                                 y3="-1.269917"
                                 z3="-1.720809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.372065"
                                 y3="2.147399"
                                 z3="-0.260643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.537235"
                                 y3="1.461667"
                                 z3="-1.419441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.442179"
                                 y3="1.780633"
                                 z3="-1.274554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.804987"
                                 y3="2.406167"
                                 z3="-0.889345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.867849"
                                 y3="-2.700324"
                                 z3="-0.048433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.070412"
                                 y3="-2.294496"
                                 z3="1.207811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.554809"
                                 y3="-3.254611"
                                 z3="-0.231268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.092889"
                                 y3="0.903025"
                                 z3="0.550556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.88183"
                                 y3="1.593692"
                                 z3="1.665926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.70792"
                                 y3="2.641911"
                                 z3="0.46265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.602363"
                                 y3="2.915577"
                                 z3="1.49618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.227864"
                                 y3="2.299472"
                                 z3="1.048101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.582734"
                                 y3="3.777997"
                                 z3="0.271549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.681303"
                                 y3="-2.733342"
                                 z3="0.461229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.2396999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20N2S2/c1-4-10(5-2)7-8-11(6-3)9(12)13/h12H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,9,5,6,13,3,4,1,2/E:(1,2)(4,5)/CRV:9.3,13.1/rA:33SS1NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s7;s8;s9;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8582063 0.3105064 0.2434570</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 38006 LenC2= 7247 LenP2D= 22814.</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= 186 RedAO= T EigKep= 2.53D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33.</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">-1259.50158850048</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.59510502803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093516527553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.72762767645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132522648417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.72329463738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004333039064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75474663224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031451994854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75942903018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004682397939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75973950079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000310470614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75976864483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029144039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75977218592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003541091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75986968388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097497963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75986995690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75986987525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75987000829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75987002737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75987002817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75987002823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.75987002820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1259.75987003</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.255178556272e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.065130304106e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.501947575714e+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=154626592.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124948 IEndB=      124948 NGot=   939524096 MDV=   788167013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167013 LenY=   788131976</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=  17391 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523576 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=154511306.</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= 17391 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.56D-15 1.00D-09 XBig12= 3.31D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.56D-15 1.00D-09 XBig12= 1.93D+02 4.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.56D-15 1.00D-09 XBig12= 7.91D-01 8.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.56D-15 1.00D-09 XBig12= 3.59D-04 2.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 7.56D-15 1.00D-09 XBig12= 2.69D-08 2.72D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.56D-15 1.00D-09 XBig12= 9.88D-13 1.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.56D-15 1.00D-09 XBig12= 3.17D-16 1.77D-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 449 with 102 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 149.40 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">188.369 -3.064 157.599 -12.268 -5.788 102.237</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">335.897 -5.388 258.152 -44.686 -18.491 174.846</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">PT1726.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 15:09:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-88.09958 -88.03361 -14.05549 -13.99283 -9.99935 -9.94413 -9.94236 -9.92945 -9.92721 -9.92218 -9.89336 -9.88817 -9.88226 -7.70208 -7.63562 -5.72526 -5.71987 -5.71152 -5.65947 -5.65150 -5.64672 -0.89711 -0.84103 -0.73669 -0.71121 -0.69092 -0.67667 -0.65829 -0.62896 -0.58732 -0.58038 -0.56448 -0.51294 -0.49189 -0.45982 -0.44270 -0.43474 -0.41118 -0.40539 -0.39849 -0.38701 -0.38410 -0.37933 -0.36124 -0.34989 -0.34521 -0.33768 -0.33427 -0.32411 -0.31891 -0.31541 -0.31319 -0.30585 -0.30161 -0.29774 -0.29202 -0.22278 -0.19222 -0.17774 -0.16607</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.05344 -0.02286 0.02049 0.06529 0.07320 0.07454 0.08463 0.08669 0.09494 0.10132 0.11295 0.11825 0.12307 0.12981 0.13512 0.14135 0.14929 0.15415 0.16199 0.16438 0.16773 0.17489 0.17619 0.18058 0.18535 0.18608 0.19382 0.20382 0.21015 0.21632 0.22122 0.22706 0.24460 0.25473 0.26113 0.26551 0.27422 0.28452 0.29910 0.30092 0.31446 0.32277 0.33625 0.34603 0.35712 0.36296 0.37266 0.37947 0.39762 0.40687 0.41925 0.42137 0.43298 0.44996 0.45434 0.46550 0.47285 0.48946 0.49984 0.52804 0.54800 0.56499 0.57194 0.59069 0.60745 0.64797 0.68063 0.69676 0.72695 0.75964 0.78128 0.79211 0.83312 0.84603 0.86057 0.88339 0.89987 0.90753 0.91473 0.94678 0.94777 0.96559 0.98118 0.99574 1.03535 1.04502 1.06303 1.07596 1.08595 1.09270 1.09400 1.10653 1.11310 1.12311 1.15699 1.16450 1.19690 1.20228 1.22702 1.25754 1.33317 1.35584 1.39477 1.46596 1.52356 5.09916 5.12181 5.14990 5.18473 5.20433 5.22761 7.32442 7.43143 22.39679 22.48651 22.51201 22.53234 22.55387 22.61679 22.62788 22.64490 22.65387 31.46105 31.53383 191.55390 191.67636</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.003980 0.012723 -0.096864 0.070574 -0.348507 -0.448915 -0.328381 -0.323291 -0.352535 -0.673347 -0.671449 -0.643892 -0.545292 0.202643 0.241478 0.272259 0.231854 0.204691 0.192881 0.198817 0.194738 0.257863 0.209969 0.224116 0.225731 0.206621 0.211063 0.226274 0.208415 0.209777 0.254748 0.219219 0.159999</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S S N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.156019 0.012723 -0.096864 0.070574 0.095614 0.055198 0.069191 0.070264 0.115297 -0.016879 -0.025696 0.039851 -0.545292</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.57622875e+00 7.67673030e-01 -1.00298749e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.88368798e+02 -3.06381434e+00 1.57598987e+02 -1.22677721e+01 -5.78845017e+00 1.02236504e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.8814 -0.0024 -0.0020 -0.0019 4.9116 9.1593 25.6531 31.4845 46.2890</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">25.5798 31.3772 46.2471 67.7860 78.1497 84.8023 88.3868 109.3841 154.2325 196.4165 214.6456 229.3606 248.4031 275.1179 292.1086 297.2479 311.4679 324.0595 358.0843 394.1884 406.8367 447.5147 462.8605 488.9686 560.1162 599.7045 744.1658 773.6561 782.7294 793.8504 797.4621 807.4974 856.7041 913.9987 965.5174 984.1673 991.7782 1029.5839 1050.3907 1074.3212 1076.4586 1085.0377 1085.9479 1099.0129 1131.2164 1160.1663 1209.1341 1210.0356 1252.9765 1280.9732 1283.9948 1290.6997 1297.0852 1320.1286 1353.7026 1361.1539 1367.1228 1377.7793 1386.5868 1388.4256 1391.1238 1427.7792 1456.9982 1462.6067 1465.2453 1468.5139 1470.4430 1479.0424 1482.9065 1486.1017 1486.4464 1490.8544 1501.3719 2469.0279 2856.1357 2866.4458 2893.8325 2982.1345 2984.2844 2987.5496 3001.5590 3011.9940 3016.9551 3036.7122 3056.9830 3066.1259 3075.4406 3077.4326 3083.6394 3085.8544 3091.1752 3091.7628 3102.8586</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.7548 4.1550 5.2396 2.9144 2.9166 3.4203 2.1494 3.1413 1.6571 1.5653 1.1436 1.6884 1.7680 3.1398 2.1227 3.9494 1.0745 3.1842 3.8575 3.3718 2.7044 2.9460 3.0221 3.3463 4.9448 4.6545 2.4937 1.3372 1.2724 1.2886 1.1544 1.3959 1.7944 1.9261 2.9937 2.5514 2.4008 3.3992 2.0258 2.6911 1.8981 2.0323 2.1421 1.8240 1.6995 2.0141 2.4464 2.6941 1.5351 1.1971 1.2406 1.2475 1.1615 1.3025 1.2499 1.3377 1.3310 1.3491 1.2130 1.2340 1.2286 1.7552 1.0896 1.0521 1.0978 1.0449 1.0621 1.0652 1.0525 1.0708 1.0900 1.0789 1.3544 1.0376 1.0714 1.0716 1.0711 1.0358 1.0358 1.0356 1.0615 1.0877 1.0603 1.0876 1.0894 1.1010 1.0989 1.0983 1.1034 1.1003 1.1004 1.1004 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0014 0.0024 0.0066 0.0079 0.0105 0.0145 0.0099 0.0221 0.0232 0.0356 0.0310 0.0523 0.0643 0.1400 0.1067 0.2056 0.0614 0.1970 0.2914 0.3087 0.2637 0.3476 0.3815 0.4714 0.9140 0.9863 0.8136 0.4716 0.4593 0.4784 0.4325 0.5363 0.7760 0.9480 1.6443 1.4560 1.3914 2.1230 1.3169 1.8300 1.2959 1.4097 1.4883 1.2980 1.2813 1.5973 2.1073 2.3242 1.4200 1.1573 1.2051 1.2245 1.1513 1.3374 1.3495 1.4603 1.4657 1.5089 1.3740 1.4016 1.4009 2.1081 1.3628 1.3261 1.3887 1.3276 1.3531 1.3729 1.3637 1.3934 1.4190 1.4128 1.7987 3.7269 5.1496 5.1876 5.2850 5.4271 5.4349 5.4462 5.6348 5.8139 5.6863 5.9093 5.9980 6.0985 6.1239 6.1285 6.1819 6.1735 6.1948 6.1974 6.2491</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.1207 0.5375 0.4669 0.1837 0.2646 0.8398 0.3725 0.4769 0.6180 0.5372 0.3664 0.9529 3.0066 1.0456 2.8907 2.9897 32.2696 3.2207 13.9867 12.5526 4.9191 2.5769 8.6621 6.4577 6.8548 6.1876 8.8769 0.4169 14.5017 29.8755 3.6870 18.3191 48.0731 1.1106 64.0118 8.1824 12.7451 5.0780 2.0626 39.9164 27.1454 9.4839 2.2368 69.2738 15.8303 42.6978 6.7719 56.3957 42.8180 16.9657 27.4135 33.9287 24.8717 1.3900 7.1988 2.9650 2.4142 8.7633 22.1293 26.6728 16.2450 137.6861 16.1628 9.9637 14.6116 12.3226 7.5677 9.8075 6.1205 14.2486 13.9688 10.3207 88.0101 4.2045 48.9916 135.3425 93.9616 26.5647 31.6065 26.9162 38.4760 27.8866 18.7289 19.6728 5.2923 0.7037 32.4178 75.0677 29.3171 29.8390 27.2861 53.4796 20.5522</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">16 16 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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