<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251772</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-2018</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="-2.36684"
                        y3="1.84952"
                        z3="0.24404"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.55779"
                        y3="1.25623"
                        z3="0.11656"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.66949"
                        y3="-1.37529"
                        z3="0.00923"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.54148"
                        y3="-2.30818"
                        z3="0.07043"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.47518"
                        y3="-0.83015"
                        z3="0.18122"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.25414"
                        y3="0.13541"
                        z3="0.12011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87122"
                        y3="1.06394"
                        z3="0.0615"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.44095"
                        y3="-0.29176"
                        z3="0.00643"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.28753"
                        y3="-1.19202"
                        z3="0.06652"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6888"
                        y3="0.24843"
                        z3="0.17796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.76018"
                        y3="2.26043"
                        z3="0.05671"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.91599"
                        y3="-0.49098"
                        z3="-0.05472"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8590"
                        y3="-2.08059"
                        z3="0.12645"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.14474"
                        y3="1.57435"
                        z3="0.30531"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.1804"
                        y3="3.19967"
                        z3="0.10191"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.43931"
                        y3="2.26053"
                        z3="0.9216"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.37115"
                        y3="2.30405"
                        z3="-0.85657"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.4169"
                        y3="-0.06508"
                        z3="0.82719"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.18325"
                        y3="-1.56348"
                        z3="-0.09096"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.34898"
                        y3="-0.02193"
                        z3="-0.95058"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.54007"
                        y3="-2.94904"
                        z3="0.13081"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.50821"
                        y3="1.03197"
                        z3="-0.57863"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.63774"
                        y3="2.55362"
                        z3="0.34805"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.44064"
                        y3="0.98875"
                        z3="1.18684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C9H10N4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.1880999999999</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/C9H10N4S/c1-5-6(2)13-8-7(12-5)9(14-3)11-4-10-8/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,7,8,6,9,10,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.2/rA:24SN2N2N2N2C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s2;s3s7;s3s4s6;s1s5s6;s7;s8;s4s5;s1;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/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-30048.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=000251772.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">000251772</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 11 11 11 12 12 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 14 6 7 8 9 9 13 10 13 9 10 8 11 12 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.74 1.8001 1.384 1.3286 1.3301 1.3952 1.3903 1.3382 1.3348 1.3951 1.4347 1.4403 1.4716 1.4906 1.4897 1.1047 1.0997 1.0997 1.1 1.1059 1.1 1.1037 1.0989 1.0972 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">10 6 8 9 10 2 2 9 2 2 8 3 3 7 3 3 4 1 1 5 7 7 7 15 15 16 8 8 8 18 18 19 4 4 5 1 1 1 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">14 7 9 13 13 9 10 10 8 11 11 7 12 12 4 6 6 5 6 6 15 16 17 16 17 17 18 19 20 19 20 20 5 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">104.2116 117.5719 117.8765 116.7844 117.6421 121.8501 121.3941 116.7558 121.1736 118.264 120.5625 121.7247 117.7389 120.5364 119.0292 119.8033 121.1675 120.9215 117.5095 121.569 111.6753 111.4604 111.4606 106.9691 106.9689 108.0632 111.4811 111.736 111.4786 106.9605 107.9745 106.96 126.0811 118.2881 115.6308 112.0078 107.9795 112.0064 108.858 107.0489 108.8676</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">14 14 10 10 10 7 7 6 6 9 9 8 8 13 13 9 9 13 13 10 10 2 2 10 10 2 2 9 9 2 2 11 11 2 2 2 8 8 8 3 3 3 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 10 14 14 14 6 6 7 7 8 8 9 9 9 9 13 13 10 10 13 13 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">5 6 22 23 24 9 10 8 11 7 12 4 6 3 6 5 21 1 6 4 21 3 4 3 4 1 5 1 5 3 12 3 12 15 16 17 15 16 17 18 19 20 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-0.0061 179.9994 -60.1152 -179.9628 60.1786 -0.0093 179.9957 -0.0044 179.9934 -0.0021 179.9964 179.9865 -0.0113 179.9955 -0.0067 -0.0055 179.9969 -179.9924 0.0018 0.0081 -179.9943 0.0178 -179.98 -179.987 0.0153 -0.023 179.9825 179.9817 -0.0127 0.0106 -179.9878 -179.9872 0.0144 -0.0005 119.5836 -119.5844 179.9974 -60.4185 60.4135 -119.6451 -0.0166 119.6095 60.3534 179.9819 -60.392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5886 NPrTT= 29726 LenC2= 5376 LenP2D= 18013.</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= 168 RedAO= T EigKep= 8.33D-04 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 4 out of a maximum of 121</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="66">0.00369 0.00886 0.00897 0.01166 0.01261 0.01315 0.01517 0.01649 0.01702 0.01725 0.01861 0.01974 0.02151 0.02215 0.02282 0.07305 0.07332 0.07430 0.07453 0.09986 0.10400 0.10828 0.15960 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16274 0.20570 0.23194 0.24916 0.25000 0.25000 0.25000 0.25000 0.25000 0.25096 0.25712 0.26766 0.30847 0.33061 0.33200 0.33350 0.33437 0.33634 0.33678 0.33696 0.33718 0.33732 0.33803 0.33941 0.34044 0.34338 0.37862 0.39329 0.45024 0.45427 0.46595 0.47469 0.55655 0.57026 0.57712 0.58737</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.14360259D-06.</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">0.00150742 0.00000189 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000199 0.00000111 0.00000111</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">3.42059 3.55522 2.60544 2.55135 2.55377 2.61734 2.62398 2.54428 2.55039 2.61683 2.72234 2.72947 2.76059 2.85125 2.85286 2.07895 2.09112 2.09110 2.09130 2.07840 2.09113 2.06800 2.07631 2.08087 2.07636 1.73194 2.04924 2.05212 2.01327 2.04350 2.13140 2.11141 2.04038 2.10862 2.05634 2.11823 2.12900 2.04593 2.10826 2.06114 2.09600 2.12605 2.10140 2.06956 2.11223 1.90784 1.94430 1.94410 1.90212 1.90157 1.86277 1.94341 1.90546 1.94348 1.90318 1.86334 1.90401 2.23095 2.04039 2.01185 1.91786 1.83809 1.91696 1.93909 1.91159 1.93916 0.00204 -3.14016 -1.05465 3.13875 1.04935 0.00026 -3.14095 -0.00008 3.14135 -0.00060 3.14055 -3.14069 0.00077 3.14104 -0.00041 0.00163 -3.14084 3.14027 -0.00070 -0.00109 3.14137 -0.00063 3.14082 3.14060 -0.00113 0.00196 -3.14024 -3.13927 0.00171 0.00026 -3.14087 -3.14116 0.00089 0.00399 2.10711 -2.09832 -3.13776 -1.03464 1.04311 -2.09644 0.00588 2.10927 1.04472 -3.13615 -1.03276</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">-0.00054 0.00047 -0.00029 -0.00008 -0.00008 -0.00026 -0.00012 -0.00025 -0.00065 0.00023 0.00036 -0.00003 -0.00017 -0.00022 -0.00020 0.00009 -0.00008 -0.00007 -0.00006 0.00008 -0.00008 0.00002 -0.00006 -0.00010 -0.00007 0.00029 -0.00012 -0.00013 0.00003 0.00019 -0.00003 0.00012 -0.00009 0.00015 -0.00020 0.00005 0.00005 -0.00015 0.00011 -0.00003 0.00008 -0.00005 0.00018 -0.00020 0.00002 0.00017 0.00000 0.00000 -0.00012 -0.00013 0.00007 0.00000 0.00016 0.00002 -0.00013 0.00006 -0.00012 -0.00011 0.00001 0.00009 -0.00015 -0.00011 -0.00013 0.00012 0.00013 0.00012 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00006 0.00001 -0.00003 0.00006 0.00007 0.00001 -0.00002 0.00007 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="111">0.00062 0.00227 0.00000 0.00047 0.00039 -0.00004 0.00016 0.00022 -0.00036 -0.00006 0.00037 -0.00043 -0.00099 0.00009 0.00012 -0.00015 -0.00011 -0.00010 -0.00010 -0.00012 -0.00011 0.00018 -0.00026 -0.00037 -0.00026 -0.00019 0.00009 0.00011 0.00012 -0.00009 -0.00015 0.00039 -0.00024 0.00003 -0.00028 0.00025 0.00008 -0.00033 0.00025 0.00030 -0.00015 -0.00014 -0.00029 -0.00023 0.00052 -0.00007 -0.00002 -0.00004 0.00008 0.00006 -0.00001 -0.00010 -0.00004 -0.00008 0.00009 0.00001 0.00012 -0.00016 -0.00034 0.00050 -0.00111 -0.00073 -0.00113 0.00089 0.00107 0.00088 -0.00030 -0.00040 -0.00001 -0.00007 -0.00010 0.00001 0.00008 0.00004 0.00004 0.00003 0.00000 -0.00005 0.00002 0.00005 -0.00003 0.00010 -0.00003 -0.00007 0.00003 -0.00011 0.00002 -0.00004 0.00003 -0.00011 -0.00003 0.00007 -0.00003 0.00013 0.00003 -0.00006 -0.00003 -0.00007 -0.00004 0.00026 0.00031 0.00025 0.00027 0.00032 0.00026 0.00042 0.00044 0.00052 0.00040 0.00042 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">-0.00185 0.00119 -0.00071 -0.00030 -0.00026 -0.00067 -0.00038 -0.00058 -0.00097 0.00050 0.00089 0.00023 -0.00002 -0.00065 -0.00061 0.00036 -0.00016 -0.00011 -0.00008 0.00032 -0.00014 -0.00013 -0.00005 -0.00007 -0.00006 0.00108 -0.00059 -0.00063 0.00013 0.00072 0.00000 0.00018 -0.00018 0.00059 -0.00073 0.00015 0.00014 -0.00049 0.00035 -0.00054 0.00049 0.00005 0.00098 -0.00064 -0.00034 0.00081 0.00015 0.00015 -0.00092 -0.00109 0.00083 0.00017 0.00074 0.00034 -0.00116 0.00074 -0.00091 -0.00037 0.00013 0.00024 -0.00054 -0.00052 -0.00032 0.00045 0.00041 0.00046 0.00096 0.00159 0.00105 0.00109 0.00101 0.00024 -0.00015 -0.00012 -0.00036 0.00006 0.00015 0.00052 0.00006 0.00006 0.00054 -0.00076 0.00076 0.00024 -0.00041 0.00071 -0.00079 -0.00021 -0.00070 0.00016 -0.00032 -0.00001 0.00063 -0.00038 0.00025 -0.00003 -0.00012 0.00022 0.00012 0.00143 0.00091 0.00216 0.00120 0.00068 0.00193 0.00274 0.00190 0.00147 0.00283 0.00199 0.00155</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">-0.00123 0.00346 -0.00071 0.00017 0.00013 -0.00071 -0.00022 -0.00036 -0.00134 0.00044 0.00126 -0.00020 -0.00101 -0.00056 -0.00049 0.00021 -0.00027 -0.00022 -0.00018 0.00020 -0.00024 0.00006 -0.00031 -0.00044 -0.00032 0.00089 -0.00050 -0.00052 0.00025 0.00062 -0.00015 0.00057 -0.00042 0.00062 -0.00102 0.00040 0.00022 -0.00082 0.00060 -0.00024 0.00034 -0.00010 0.00069 -0.00087 0.00018 0.00074 0.00014 0.00011 -0.00084 -0.00103 0.00081 0.00007 0.00070 0.00026 -0.00107 0.00076 -0.00079 -0.00053 -0.00021 0.00075 -0.00165 -0.00125 -0.00145 0.00134 0.00148 0.00134 0.00066 0.00119 0.00104 0.00102 0.00091 0.00025 -0.00007 -0.00008 -0.00031 0.00009 0.00015 0.00047 0.00008 0.00011 0.00051 -0.00066 0.00073 0.00017 -0.00038 0.00060 -0.00077 -0.00026 -0.00067 0.00006 -0.00035 0.00006 0.00059 -0.00025 0.00028 -0.00009 -0.00015 0.00015 0.00008 0.00169 0.00122 0.00241 0.00146 0.00100 0.00219 0.00316 0.00234 0.00199 0.00323 0.00240 0.00205</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">3.41935 3.55868 2.60474 2.55152 2.55390 2.61663 2.62377 2.54392 2.54906 2.61727 2.72360 2.72927 2.75958 2.85069 2.85237 2.07916 2.09085 2.09088 2.09112 2.07860 2.09088 2.06805 2.07600 2.08043 2.07603 1.73284 2.04873 2.05160 2.01351 2.04412 2.13125 2.11197 2.03996 2.10923 2.05532 2.11863 2.12922 2.04511 2.10886 2.06090 2.09634 2.12595 2.10208 2.06869 2.11241 1.90858 1.94444 1.94421 1.90128 1.90054 1.86358 1.94349 1.90616 1.94374 1.90212 1.86410 1.90322 2.23041 2.04018 2.01260 1.91621 1.83684 1.91550 1.94044 1.91307 1.94050 0.00270 -3.13897 -1.05361 3.13977 1.05026 0.00052 -3.14102 -0.00017 3.14104 -0.00052 3.14070 -3.14021 0.00085 3.14115 0.00010 0.00097 -3.14010 3.14044 -0.00108 -0.00049 3.14059 -0.00088 3.14016 3.14066 -0.00149 0.00202 -3.13965 -3.13953 0.00199 0.00018 -3.14102 -3.14101 0.00097 0.00568 2.10833 -2.09590 -3.13630 -1.03365 1.04530 -2.09327 0.00822 2.11125 1.04794 -3.13375 -1.03071</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">0.000654 0.000140 0.006365 0.001508</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">-4.512980e-06</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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 11 11 11 12 12 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 14 6 7 8 9 9 13 10 13 9 10 8 11 12 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8101 1.8813 1.3787 1.3501 1.3514 1.385 1.3886 1.3464 1.3496 1.3848 1.4406 1.4444 1.4608 1.5088 1.5097 1.1001 1.1066 1.1066 1.1067 1.0998 1.1066 1.0943 1.0987 1.1011 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0005|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0007|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">10 6 8 9 10 2 2 9 2 2 8 3 3 7 3 3 4 1 1 5 7 7 7 15 15 16 8 8 8 18 18 19 4 4 5 1 1 1 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">14 7 9 13 13 9 10 10 8 11 11 7 12 12 4 6 6 5 6 6 15 16 17 16 17 17 18 19 20 19 20 20 5 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">99.233 117.4126 117.5776 115.3516 117.0839 122.1203 120.9747 116.905 120.815 117.8194 121.3656 121.9827 117.2231 120.7942 118.0944 120.0918 121.8138 120.4012 118.5771 121.0217 109.3111 111.4002 111.3889 108.9834 108.9519 106.7288 111.3495 109.1748 111.3534 109.0444 106.7618 109.0915 127.8239 116.9058 115.2703 109.8853 105.3149 109.8335 111.1019 109.5259 111.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">14 14 10 10 10 7 7 6 6 9 9 8 8 13 13 9 9 13 13 10 10 2 2 10 10 2 2 9 9 2 2 11 11 2 2 2 8 8 8 3 3 3 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 10 14 14 14 6 6 7 7 8 8 9 9 9 9 13 13 10 10 13 13 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">5 6 22 23 24 9 10 8 11 7 12 4 6 3 6 5 21 1 6 4 21 3 4 3 4 1 5 1 5 3 12 3 12 15 16 17 15 16 17 18 19 20 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">0.1171 -179.9178 -60.4271 179.8369 60.1235 0.0152 -179.9632 -0.0047 179.986 -0.0346 179.9401 -179.9481 0.044 179.9684 -0.0236 0.0935 -179.9568 179.924 -0.0403 -0.0625 179.9871 -0.0358 179.956 179.9434 -0.0648 0.1123 -179.9227 -179.8671 0.0978 0.0152 -179.9586 -179.9752 0.051 0.2287 120.7286 -120.2248 -179.7807 -59.2807 59.7659 -120.1171 0.3369 120.852 59.8579 -179.6881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="-2.366842"
                                 y3="1.84952"
                                 z3="0.244039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.557794"
                                 y3="1.256229"
                                 z3="0.116557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.669487"
                                 y3="-1.375288"
                                 z3="0.009233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.541476"
                                 y3="-2.308176"
                                 z3="0.070426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.475184"
                                 y3="-0.830153"
                                 z3="0.181222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.254143"
                                 y3="0.135406"
                                 z3="0.12011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.871223"
                                 y3="1.063937"
                                 z3="0.0615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.440952"
                                 y3="-0.291758"
                                 z3="0.006432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.28753"
                                 y3="-1.192024"
                                 z3="0.066517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.688801"
                                 y3="0.248429"
                                 z3="0.177956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.760175"
                                 y3="2.260427"
                                 z3="0.056706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.915993"
                                 y3="-0.490977"
                                 z3="-0.054716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.858996"
                                 y3="-2.080594"
                                 z3="0.126445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.14474"
                                 y3="1.57435"
                                 z3="0.305312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.180397"
                                 y3="3.199672"
                                 z3="0.101911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.439306"
                                 y3="2.260533"
                                 z3="0.921603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.371149"
                                 y3="2.304049"
                                 z3="-0.856567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.416895"
                                 y3="-0.065078"
                                 z3="0.827185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.183251"
                                 y3="-1.563475"
                                 z3="-0.090959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.348983"
                                 y3="-0.021932"
                                 z3="-0.950582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.540065"
                                 y3="-2.94904"
                                 z3="0.130811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.508207"
                                 y3="1.031973"
                                 z3="-0.57863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.637744"
                                 y3="2.553621"
                                 z3="0.348054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.440635"
                                 y3="0.988751"
                                 z3="1.186836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.1880999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N4S/c1-5-6(2)13-8-7(12-5)9(14-3)11-4-10-8/h4H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,7,8,6,9,10,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.2/rA:24SN2N2N2N2C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s2;s3s7;s3s4s6;s1s5s6;s7;s8;s4s5;s1;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1219084 0.4409386 0.3184343</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-9.99067 -9.98801 -9.97764 -9.97491 -9.97394 -9.97011 -9.92104 -9.90826 -9.90684 -7.71094 -5.73393 -5.72716 -5.72121 -0.93930 -0.90561 -0.86634 -0.82750 -0.76707 -0.74128 -0.68962 -0.68010 -0.63003 -0.61009 -0.58880 -0.56012 -0.50650 -0.49961 -0.49659 -0.43473 -0.43122 -0.41174 -0.40522 -0.39594 -0.38618 -0.38422 -0.37676 -0.37048 -0.36080 -0.35241 -0.34558 -0.33089 -0.30050 -0.27842 -0.26172 -0.26086 -0.25468 -0.22465 -0.21253 -0.19443</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.11521 -0.08435 -0.05141 0.00352 0.02130 0.04512 0.07374 0.09631 0.10215 0.10749 0.11702 0.12414 0.13811 0.13976 0.14998 0.15883 0.16121 0.17032 0.17860 0.18572 0.19687 0.20595 0.20904 0.21831 0.22868 0.23136 0.23776 0.25367 0.25440 0.26389 0.27109 0.27554 0.28884 0.29449 0.29775 0.30203 0.31582 0.33720 0.34154 0.34571 0.36965 0.38085 0.38218 0.40180 0.40627 0.42428 0.42764 0.43598 0.44408 0.45468 0.48058 0.48624 0.50241 0.52491 0.53578 0.54499 0.57289 0.58011 0.58985 0.61140 0.62783 0.63737 0.67159 0.68268 0.68740 0.69620 0.72858 0.73862 0.78528 0.79756 0.83486 0.84249 0.85978 0.88978 0.89669 0.92588 0.94837 0.98333 0.99493 1.01051 1.01812 1.05140 1.06151 1.06988 1.12123 1.14068 1.14085 1.15457 1.16602 1.21856 1.24231 1.34388 1.34938 1.41466 1.43916 1.52546 5.10955 5.14007 5.24630 7.46186 22.33512 22.39188 22.47064 22.55001 22.57736 22.59119 22.60814 22.65325 22.68476 31.49176 31.51418 31.52944 31.56473 191.72822</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            size="168">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">0.74104 1.22735 0.97769 1.00716 1.09121 0.81105 1.79170 1.79649 1.80875 0.21099 0.21089 0.20910 0.62724 0.67904 0.83338 0.29567 0.45815 0.86402 1.15976 0.83024 0.88990 0.75633 0.97989 1.12748 0.82065 -0.09505 0.23281 0.26916 1.15981 0.83018 0.89499 0.76457 0.95924 1.14301 0.81095 -0.07001 0.17857 0.26288 1.15978 0.83026 0.89382 0.74123 0.96167 1.11771 0.84219 -0.10521 0.25100 0.28055 1.15971 0.83034 0.88130 0.75218 1.16150 0.91762 0.86032 0.26823 -0.14675 0.29816 1.17428 0.81396 0.76422 0.32911 0.90869 0.88802 0.81492 -0.17030 0.16841 0.21343 1.17443 0.81399 0.77174 0.38584 0.88684 0.92451 0.74484 -0.03005 0.02629 0.20209 1.17446 0.81399 0.77446 0.37174 0.92831 0.88533 0.73536 -0.10554 0.10184 0.20570 1.17436 0.81408 0.77356 0.32563 0.87990 0.89743 0.78958 0.02807 0.20955 0.21392 1.17435 0.81383 0.75500 0.69535 0.92316 0.89908 0.77631 0.15919 -0.03765 0.25373 1.17415 0.81429 0.72515 0.72201 0.92896 0.90083 0.92620 0.20049 0.19501 0.20004 1.17415 0.81428 0.72530 0.72074 0.87457 0.95534 0.92495 0.14178 0.24793 0.19691 1.17449 0.81416 0.78388 0.49376 0.89801 0.90905 0.73952 0.19505 0.17673 0.20490 1.17417 0.81435 0.72627 0.80914 0.81008 0.96254 0.97014 0.11791 0.21325 0.26848 0.50469 0.23068 0.50819 0.25905 0.50819 0.25905 0.50780 0.26043 0.50355 0.22766 0.50780 0.26042 0.51002 0.24189 0.50471 0.21238 0.50586 0.24032 0.50473 0.21239</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1113 3.0299 0.0325</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2275</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.2433 -97.8052 -88.8616</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7917 -0.6180 -0.0412</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.3934 -13.1685 -4.2249 3.7917 -0.6180 -0.0412</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.7345 -25.0121 -31.8547 -2.7238 15.6136 -7.1861 17.7578 -16.6340 -10.1654 -1.3492</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2822.4444 -1351.1498 -125.6412 3.8166 51.8058 149.4782 -23.6975 66.0019 -25.6961 -654.9202 -534.9859 -246.8439 1.8214 17.0223 42.2867</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="-2.395976"
                                 y3="1.964991"
                                 z3="0.243223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.569694"
                                 y3="1.276462"
                                 z3="0.116929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.647363"
                                 y3="-1.37948"
                                 z3="0.009136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.550442"
                                 y3="-2.286911"
                                 z3="0.072345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.486095"
                                 y3="-0.784324"
                                 z3="0.183793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.247994"
                                 y3="0.166372"
                                 z3="0.120681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.90223"
                                 y3="1.066748"
                                 z3="0.060458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.444848"
                                 y3="-0.28848"
                                 z3="0.00589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.278991"
                                 y3="-1.173317"
                                 z3="0.067323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.684853"
                                 y3="0.301691"
                                 z3="0.178512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.805642"
                                 y3="2.275196"
                                 z3="0.055536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.934978"
                                 y3="-0.52246"
                                 z3="-0.056309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.869417"
                                 y3="-2.023059"
                                 z3="0.130693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.220659"
                                 y3="1.510964"
                                 z3="0.305181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.193042"
                                 y3="3.187607"
                                 z3="0.105803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.502612"
                                 y3="2.26178"
                                 z3="0.914929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.427984"
                                 y3="2.310088"
                                 z3="-0.858767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.446976"
                                 y3="-0.096126"
                                 z3="0.827326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.12942"
                                 y3="-1.60423"
                                 z3="-0.096506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.381592"
                                 y3="-0.041104"
                                 z3="-0.94701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.546611"
                                 y3="-2.882679"
                                 z3="0.136757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.495966"
                                 y3="0.945832"
                                 z3="-0.59596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.757893"
                                 y3="2.471094"
                                 z3="0.350562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.423163"
                                 y3="0.901746"
                                 z3="1.196875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.1880999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N4S/c1-5-6(2)13-8-7(12-5)9(14-3)11-4-10-8/h4H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,7,8,6,9,10,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.2/rA:24SN2N2N2N2C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s2;s3s7;s3s4s6;s1s5s6;s7;s8;s4s5;s1;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.047167 0.000000 5.252512 2.868278 0.000000 4.638305 3.735548 2.378607 0.000000 2.751434 3.686347 4.179736 2.452946 0.000000 2.804260 1.378741 2.448363 2.472329 2.432468 0.000000 4.394863 1.350119 2.460005 4.154849 4.764354 2.331902 0.000000 5.344908 2.444908 1.351397 3.601375 4.959003 2.733398 1.460841 0.000000 4.127393 2.467466 1.385039 1.388551 2.794742 1.440600 2.766378 2.340438 0.000000 1.810097 2.457021 3.736133 2.828254 1.349609 1.444375 3.669661 4.175228 2.458596 0.000000 5.214238 2.449632 3.834113 5.663603 6.113885 3.711613 1.508815 2.589415 4.275085 4.906566 0.000000 6.808679 3.819851 2.443757 4.821704 6.430894 4.243002 2.582882 1.509669 3.715527 5.684792 3.019071 0.000000 4.024236 4.103206 3.577250 1.346372 1.384766 2.724468 4.876184 4.651583 2.311219 2.332555 6.351128 5.998147 0.000000 1.881341 4.799782 6.547976 5.286640 2.879547 4.198099 6.143857 6.910612 5.244882 2.812241 7.072147 8.413079 4.248306 0.000000 4.751080 2.507560 4.600586 6.123575 6.138130 3.884165 2.141184 3.486627 4.762639 4.834446 1.100135 4.101855 6.607211 6.632227 0.000000 5.944124 3.195256 4.185831 6.150429 6.758543 4.369050 2.172428 2.906723 4.786445 5.594108 1.106573 2.980308 6.916181 7.783599 1.796333 0.000000 5.937338 3.192207 4.187694 6.150385 6.755638 4.366652 2.172278 2.909767 4.786221 5.590233 1.106561 2.987358 6.915031 7.777860 1.795972 1.775922 0.000000 7.170452 4.173964 3.186576 5.508513 6.996801 4.755102 2.901051 2.172619 4.371504 6.178879 2.985432 1.106668 6.640421 8.830813 4.047680 2.541499 3.109843 0.000000 7.445506 4.584276 2.494450 4.732407 6.672020 4.726939 3.481255 2.139969 3.877929 6.124863 4.101884 1.099841 6.017731 8.921301 5.172251 4.044987 4.049066 1.796854 0.000000 7.167741 4.171152 3.190842 5.514317 6.999730 4.755636 2.896475 2.172600 4.375170 6.179487 2.975561 1.106578 6.645653 8.830380 4.040141 3.089125 2.538752 1.776392 1.797306 0.000000 4.851179 5.197134 4.457052 2.084174 2.099755 3.818457 5.949452 5.626869 3.303144 3.299179 7.433497 6.900645 1.094337 4.704774 7.701535 7.978979 7.978200 7.559895 6.801341 7.566313 0.000000 2.480498 5.126250 6.596493 5.144358 2.764243 4.377945 6.432917 7.075355 5.266019 2.986149 7.450177 8.574842 4.030025 1.098738 7.089489 8.245711 8.044827 9.115242 9.008305 8.939145 4.358252 0.000000 2.417915 5.464881 7.481364 6.357568 3.973239 5.069890 6.812752 7.720980 6.223517 3.765566 7.571821 9.202876 5.346873 1.101150 6.992053 8.282407 8.276290 9.568048 9.787363 9.566871 5.796410 1.814093 0.000000 2.479804 5.122042 6.592875 5.141018 2.760688 4.373900 6.428784 7.071397 5.262321 2.982527 7.446115 8.570726 4.026518 1.098760 7.084474 8.046557 8.237086 8.933738 9.005522 9.110923 4.355131 1.794855 1.814152 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1132148 0.4325735 0.3133777</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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5886 NPrTT= 29726 LenC2= 5372 LenP2D= 17980.</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= 168 RedAO= T EigKep= 8.73D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24.</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">-964.951951105138</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.973004667798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021053562659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.119317063091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146312395293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.131481882504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012164819413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.175685788036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044203905532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.179678248699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003992460663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180017768546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339519846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180075134286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057365740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180082022163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006887877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180199404971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117382809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180199367598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180199592844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180199728439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180199751768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180199752644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180199752765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180199752773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.180199752762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-965.180199753</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.619011933786e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.159583001738e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.285455374771e+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=103288912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105286 IEndB=      105286 NGot=   939524096 MDV=   838648505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648505 LenY=   838619840</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=  14196 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">4.37215161e-01 1.19206483e+00 1.27949592e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">16 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016141845 0.039986273 0.000365454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018838745 -0.000334517 0.000752040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017404991 -0.016164764 0.000237568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009195481 -0.006776833 -0.000534583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009355276 -0.020248193 -0.000149232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006889479 -0.002011467 -0.000320178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011817246 -0.008373960 -0.000691596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002373891 0.013439392 0.000437204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000068148 -0.000196331 -0.000008865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009755805 -0.011582588 -0.000661407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001380309 0.013533525 0.000278384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012162932 -0.008536635 -0.000711778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005746729 0.009480830 0.000474168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028699413 -0.013110718 0.000754302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002638875 -0.004234601 -0.000000708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004831726 -0.001242159 0.001911115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004627700 -0.001099859 -0.002337987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002373633 0.004106274 0.002097036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005460554 0.001929940 0.000260721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002191204 0.004256672 -0.002029361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004525014 0.004819463 -0.000052176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008914 -0.000718083 -0.001939527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002366155 0.003898633 0.000014594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001182884 -0.000820294 0.001854811</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039986273</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009018477</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">-965.187625096135</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187659169226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034073091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187645117740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014051485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187666012867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020895127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187666765897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000753030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187666776243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187666795446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187666795831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187666795923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187666795930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187666795933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-965.187666796</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.615266408506e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.144291842914e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.278039492246e+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=103288912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105286 IEndB=      105286 NGot=   939524096 MDV=   838648505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648505 LenY=   838619840</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=  14196 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="168">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-88.109755 -14.032861 -14.025268 -14.021000 -14.013388 -9.993344 -9.991563 -9.977744 -9.977547 -9.976856 -9.973124 -9.924066 -9.911719 -9.909650 -7.710513 -5.733503 -5.727919 -5.720804 -0.938688 -0.903748 -0.864547 -0.824269 -0.760444 -0.729534 -0.686379 -0.677903 -0.622095 -0.608540 -0.591924 -0.561579 -0.507093 -0.499142 -0.494418 -0.432312 -0.427086 -0.406530 -0.402187 -0.392920 -0.383831 -0.380759 -0.371837 -0.366831 -0.358987 -0.357557 -0.345167 -0.330592 -0.304483 -0.275416 -0.263938 -0.262825 -0.257183 -0.228024 -0.213930 -0.199442 -0.120889 -0.084673 -0.055367 -0.002054 -0.000114 0.023626 0.070904 0.092909 0.100178 0.107433 0.110597 0.119645 0.132325 0.142173 0.151796 0.158266 0.161200 0.169357 0.176901 0.182773 0.194349 0.200654 0.206888 0.215882 0.229118 0.229284 0.239023 0.254938 0.258690 0.261701 0.270350 0.275371 0.284588 0.294621 0.297373 0.301725 0.311130 0.333923 0.336561 0.343802 0.366453 0.376723 0.380402 0.388183 0.397782 0.417693 0.424199 0.429675 0.435050 0.448472 0.473966 0.486503 0.489253 0.519866 0.528707 0.542185 0.562096 0.578294 0.579327 0.606047 0.619460 0.636835 0.674847 0.681668 0.688129 0.694269 0.725160 0.732277 0.779808 0.797508 0.829381 0.839629 0.849569 0.881799 0.890355 0.924305 0.948789 0.977983 0.984471 1.013363 1.022069 1.064049 1.065171 1.075609 1.124110 1.130474 1.144477 1.159068 1.175837 1.217322 1.232094 1.332967 1.344933 1.415338 1.431734 1.524997 5.106218 5.132783 5.221329 7.441856 22.328688 22.386170 22.469717 22.544806 22.575025 22.593705 22.599076 22.645799 22.677421 31.488039 31.511292 31.522515 31.561622 191.697960</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">121.096063 22.045174 22.045008 22.045350 22.045236 15.953920 15.954333 15.955972 15.955456 15.955213 15.952541 15.956136 15.955079 15.955026 18.393123 17.453482 17.462086 17.472268 1.773165 1.853192 2.059533 2.105668 1.750029 1.895609 1.575190 1.598072 1.665031 1.730522 1.640370 1.917242 1.587634 1.734069 1.559519 1.009792 1.405979 1.406279 1.020431 1.316176 1.022363 1.020388 1.442693 1.160515 1.395119 1.302024 1.264362 1.368749 1.895446 1.571796 2.002292 1.353478 1.951661 1.968387 1.850490 1.938590 1.832130 1.656497 1.902059 2.011593 1.986748 2.473955 1.132425 2.283174 1.119534 1.044303 1.195339 1.450300 1.061209 1.581641 1.365665 1.345377 0.946133 1.883107 1.473496 1.510012 1.303953 0.972754 1.714565 1.625935 1.648762 1.160750 1.214997 1.320511 1.701667 1.797226 1.593568 2.122567 2.247363 1.315873 1.387174 1.520419 1.723205 2.339749 1.402797 1.422085 2.382279 2.415495 1.350061 1.862387 2.340674 2.299870 1.459154 2.464171 2.020283 3.019479 2.308133 1.528903 3.342850 2.304696 3.237037 2.250732 2.690430 2.121427 3.300297 2.381440 2.424252 2.280486 2.116940 2.122075 2.164387 2.079337 2.280480 2.045933 2.170544 2.694480 2.568366 3.134866 2.674832 2.521446 2.698791 2.710384 2.865115 2.746136 2.517594 2.800864 2.739092 2.772795 2.531125 2.798073 2.658477 2.553684 2.914414 2.712492 2.675808 2.669534 2.791442 2.652968 3.957439 4.031919 4.098673 4.257787 13.839093 13.880178 13.873346 29.776667 57.411401 57.422446 57.397777 57.392759 57.404111 57.410777 57.389824 57.376624 57.389380 80.068876 80.072646 80.068934 80.067364 495.270904</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.615266408506D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT582.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 16:29:54 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S N N N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.359070 0.028840 0.065808 0.026998 0.017397 0.095257 0.099484 0.114348 -0.106080 -0.412358 -0.787136 -0.775942 -0.389543 -0.866327 0.264635 0.232755 0.232757 0.231772 0.268789 0.231780 0.248087 0.282908 0.253822 0.282878</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-9.99334 -9.99156 -9.97774 -9.97755 -9.97686 -9.97312 -9.92407 -9.91172 -9.90965 -7.71051 -5.73350 -5.72792 -5.72080 -0.93869 -0.90375 -0.86455 -0.82427 -0.76044 -0.72953 -0.68638 -0.67790 -0.62209 -0.60854 -0.59192 -0.56158 -0.50709 -0.49914 -0.49442 -0.43231 -0.42709 -0.40653 -0.40219 -0.39292 -0.38383 -0.38076 -0.37184 -0.36683 -0.35899 -0.35756 -0.34517 -0.33059 -0.30448 -0.27542 -0.26394 -0.26282 -0.25718 -0.22802 -0.21393 -0.19944</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.12089 -0.08467 -0.05537 -0.00205 -0.00011 0.02363 0.07090 0.09291 0.10018 0.10743 0.11060 0.11964 0.13232 0.14217 0.15180 0.15827 0.16120 0.16936 0.17690 0.18277 0.19435 0.20065 0.20689 0.21588 0.22912 0.22928 0.23902 0.25494 0.25869 0.26170 0.27035 0.27537 0.28459 0.29462 0.29737 0.30172 0.31113 0.33392 0.33656 0.34380 0.36645 0.37672 0.38040 0.38818 0.39778 0.41769 0.42420 0.42967 0.43505 0.44847 0.47397 0.48650 0.48925 0.51987 0.52871 0.54219 0.56210 0.57829 0.57933 0.60605 0.61946 0.63684 0.67485 0.68167 0.68813 0.69427 0.72516 0.73228 0.77981 0.79751 0.82938 0.83963 0.84957 0.88180 0.89036 0.92431 0.94879 0.97798 0.98447 1.01336 1.02207 1.06405 1.06517 1.07561 1.12411 1.13047 1.14448 1.15907 1.17584 1.21732 1.23209 1.33297 1.34493 1.41534 1.43173 1.52500 5.10622 5.13278 5.22133 7.44186 22.32869 22.38617 22.46972 22.54481 22.57502 22.59371 22.59908 22.64580 22.67742 31.48804 31.51129 31.52252 31.56162 191.69796</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-88.10976 -14.03286 -14.02527 -14.02100 -14.01339 -9.99334 -9.99156 -9.97774 -9.97755 -9.97686 -9.97312 -9.92407 -9.91172 -9.90965 -7.71051 -5.73350 -5.72792 -5.72080 -0.93869 -0.90375 -0.86455 -0.82427 -0.76044 -0.72953 -0.68638 -0.67790 -0.62209 -0.60854 -0.59192 -0.56158 -0.50709 -0.49914 -0.49442 -0.43231 -0.42709 -0.40653 -0.40219 -0.39292 -0.38383 -0.38076 -0.37184 -0.36683 -0.35899 -0.35756 -0.34517 -0.33059 -0.30448 -0.27542 -0.26394 -0.26282 -0.25718 -0.22802 -0.21393 -0.19944 -0.12089 -0.08467 -0.05537 -0.00205 -0.00011 0.02363 0.07090 0.09291 0.10018 0.10743 0.11060 0.11964 0.13232 0.14217 0.15180 0.15827 0.16120 0.16936 0.17690 0.18277 0.19435 0.20065 0.20689 0.21588 0.22912 0.22928 0.23902 0.25494 0.25869 0.26170 0.27035 0.27537 0.28459 0.29462 0.29737 0.30172 0.31113 0.33392 0.33656 0.34380 0.36645 0.37672 0.38040 0.38818 0.39778 0.41769 0.42420 0.42967 0.43505 0.44847 0.47397 0.48650 0.48925 0.51987 0.52871 0.54219 0.56210 0.57829 0.57933 0.60605 0.61946 0.63684 0.67485 0.68167 0.68813 0.69427 0.72516 0.73228 0.77981 0.79751 0.82938 0.83963 0.84957 0.88180 0.89036 0.92431 0.94879 0.97798 0.98447 1.01336 1.02207 1.06405 1.06517 1.07561 1.12411 1.13047 1.14448 1.15907 1.17584 1.21732 1.23209 1.33297 1.34493 1.41534 1.43173 1.52500 5.10622 5.13278 5.22133 7.44186 22.32869 22.38617 22.46972 22.54481 22.57502 22.59371 22.59908 22.64580 22.67742 31.48804 31.51129 31.52252 31.56162 191.69796</array>
                        <matrix cols="168"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.92452984e-01 1.11504548e+00 9.91181035e-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">1.2517 2.8342 0.0252</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0984</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.5119 -98.2816 -89.2292</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3502 -0.5916 -0.0917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.4956 -13.2740 -4.2216 4.3502 -0.5916 -0.0917</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.3283 -33.1994 -32.0680 -0.1500 11.5121 -7.3561 18.1604 -19.5497 -10.3241 -1.1984</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2885.1717 -1373.0706 -126.6958 30.8631 53.8230 158.2459 -24.6516 67.4192 -26.9767 -673.0403 -546.5780 -250.7739 0.6228 17.5134 47.4446</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">-965.1876668</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.556E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.535E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.0075842,-9.8688996,-3.1386845,3.2342498,-0.4398461,-0.0681439</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10N4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.492453 1.1150455 0.0099118</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="-2.39597641"
                        y3="1.96499138"
                        z3="0.24322336">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000708285 -0.000469614 -0.000037931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000064476 -0.000069046 0.000002045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000118066 -0.000062302 0.000018691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000166830 0.000216969 0.000037324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000532792 0.000716669 0.000016413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002096 0.000723738 0.000015301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000134270 -0.000249619 -0.000030301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000057603 0.000280820 0.000029941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000373806 -0.000382458 -0.000042165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000722422 -0.000112638 0.000004616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000053120 -0.000395855 0.000016147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000320949 0.000249233 -0.000038615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000181713 -0.000349914 -0.000064838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000889122 -0.000089842 0.000062441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000065212 0.000155861 0.000006546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000120635 0.000067121 -0.000009338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000136742 0.000093673 -0.000002590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024948 -0.000151522 0.000011473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000156862 -0.000051508 -0.000018662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024636 -0.000109210 0.000012301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000025328 -0.000042941 0.000009749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000140017 0.000035532 0.000015758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000140549 -0.000040158 0.000002507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000127605 0.000037011 -0.000016812</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.56969416"
                        y3="1.27646227"
                        z3="0.11692906"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.64736323"
                        y3="-1.37948029"
                        z3="0.00913635"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.55044177"
                        y3="-2.28691101"
                        z3="0.07234452"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.48609489"
                        y3="-0.78432366"
                        z3="0.18379333"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.24799376"
                        y3="0.16637224"
                        z3="0.12068128"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90222982"
                        y3="1.06674844"
                        z3="0.06045767"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.44484809"
                        y3="-0.2884799"
                        z3="0.00589011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.27899078"
                        y3="-1.17331734"
                        z3="0.06732282"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68485293"
                        y3="0.30169099"
                        z3="0.17851214"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.80564151"
                        y3="2.27519607"
                        z3="0.05553627"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.93497752"
                        y3="-0.52245993"
                        z3="-0.0563094"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.86941722"
                        y3="-2.02305927"
                        z3="0.13069295"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.22065868"
                        y3="1.51096406"
                        z3="0.3051814"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.19304221"
                        y3="3.18760658"
                        z3="0.10580312"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.50261162"
                        y3="2.26177966"
                        z3="0.91492882"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.42798358"
                        y3="2.31008809"
                        z3="-0.85876705"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.44697595"
                        y3="-0.09612604"
                        z3="0.82732599"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.12942047"
                        y3="-1.60422951"
                        z3="-0.09650576"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.38159206"
                        y3="-0.04110395"
                        z3="-0.94700973"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.54661087"
                        y3="-2.88267901"
                        z3="0.13675715"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.49596623"
                        y3="0.94583212"
                        z3="-0.59596044"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.75789348"
                        y3="2.47109447"
                        z3="0.35056158"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.42316276"
                        y3="0.90174555"
                        z3="1.19687545"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.1880999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N4S/c1-5-6(2)13-8-7(12-5)9(14-3)11-4-10-8/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,7,8,6,9,10,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.2/rA:24SN2N2N2N2C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s2;s3s7;s3s4s6;s1s5s6;s7;s8;s4s5;s1;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251772</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-2018</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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10N4S)]</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="-2.39598"
                        y3="1.96499"
                        z3="0.24322"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.56969"
                        y3="1.27646"
                        z3="0.11693"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.64736"
                        y3="-1.37948"
                        z3="0.00914"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.55044"
                        y3="-2.28691"
                        z3="0.07235"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.4861"
                        y3="-0.78432"
                        z3="0.18379"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.24799"
                        y3="0.16637"
                        z3="0.12068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90223"
                        y3="1.06675"
                        z3="0.06046"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.44485"
                        y3="-0.28848"
                        z3="0.00589"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.27899"
                        y3="-1.17332"
                        z3="0.06732"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68485"
                        y3="0.30169"
                        z3="0.17851"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.80564"
                        y3="2.2752"
                        z3="0.05554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.93498"
                        y3="-0.52246"
                        z3="-0.05631"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.86942"
                        y3="-2.02306"
                        z3="0.13069"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.22066"
                        y3="1.51096"
                        z3="0.30518"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.19304"
                        y3="3.18761"
                        z3="0.1058"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.50261"
                        y3="2.26178"
                        z3="0.91493"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.42798"
                        y3="2.31009"
                        z3="-0.85877"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.44698"
                        y3="-0.09613"
                        z3="0.82733"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.12942"
                        y3="-1.60423"
                        z3="-0.09651"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.38159"
                        y3="-0.0411"
                        z3="-0.94701"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.54661"
                        y3="-2.88268"
                        z3="0.13676"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.49597"
                        y3="0.94583"
                        z3="-0.59596"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.75789"
                        y3="2.47109"
                        z3="0.35056"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.42316"
                        y3="0.90175"
                        z3="1.19688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C9H10N4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.1880999999999</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/C9H10N4S/c1-5-6(2)13-8-7(12-5)9(14-3)11-4-10-8/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,7,8,6,9,10,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.2/rA:24SN2N2N2N2C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s2;s3s7;s3s4s6;s1s5s6;s7;s8;s4s5;s1;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/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-30428.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=000251772-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">000251772</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000904 0.000274 0.010971 0.003364</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.684170e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">939.5380691148</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-2.395976"
                                 y3="1.964991"
                                 z3="0.243223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.569694"
                                 y3="1.276462"
                                 z3="0.116929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.647363"
                                 y3="-1.37948"
                                 z3="0.009136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.550442"
                                 y3="-2.286911"
                                 z3="0.072345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.486095"
                                 y3="-0.784324"
                                 z3="0.183793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.247994"
                                 y3="0.166372"
                                 z3="0.120681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.90223"
                                 y3="1.066748"
                                 z3="0.060458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.444848"
                                 y3="-0.28848"
                                 z3="0.00589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.278991"
                                 y3="-1.173317"
                                 z3="0.067323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.684853"
                                 y3="0.301691"
                                 z3="0.178512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.805642"
                                 y3="2.275196"
                                 z3="0.055536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.934978"
                                 y3="-0.52246"
                                 z3="-0.056309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.869417"
                                 y3="-2.023059"
                                 z3="0.130693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.220659"
                                 y3="1.510964"
                                 z3="0.305181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.193042"
                                 y3="3.187607"
                                 z3="0.105803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.502612"
                                 y3="2.26178"
                                 z3="0.914929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.427984"
                                 y3="2.310088"
                                 z3="-0.858767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.446976"
                                 y3="-0.096126"
                                 z3="0.827326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.12942"
                                 y3="-1.60423"
                                 z3="-0.096506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.381592"
                                 y3="-0.041104"
                                 z3="-0.94701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.546611"
                                 y3="-2.882679"
                                 z3="0.136757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.495966"
                                 y3="0.945832"
                                 z3="-0.59596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.757893"
                                 y3="2.471094"
                                 z3="0.350562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.423163"
                                 y3="0.901746"
                                 z3="1.196875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.1880999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N4S/c1-5-6(2)13-8-7(12-5)9(14-3)11-4-10-8/h4H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,7,8,6,9,10,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.2/rA:24SN2N2N2N2C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s2;s3s7;s3s4s6;s1s5s6;s7;s8;s4s5;s1;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.047166 0.000000 5.252511 2.868278 0.000000 4.638304 3.735548 2.378607 0.000000 2.751434 3.686347 4.179736 2.452945 0.000000 2.804260 1.378741 2.448362 2.472329 2.432468 0.000000 4.394863 1.350119 2.460005 4.154849 4.764355 2.331902 0.000000 5.344907 2.444908 1.351397 3.601375 4.959003 2.733398 1.460840 0.000000 4.127392 2.467466 1.385038 1.388552 2.794742 1.440599 2.766377 2.340437 0.000000 1.810097 2.457021 3.736133 2.828254 1.349609 1.444375 3.669661 4.175228 2.458596 0.000000 5.214239 2.449633 3.834113 5.663603 6.113885 3.711614 1.508815 2.589415 4.275084 4.906566 0.000000 6.808679 3.819852 2.443757 4.821704 6.430894 4.243002 2.582882 1.509670 3.715527 5.684793 3.019071 0.000000 4.024235 4.103205 3.577249 1.346372 1.384766 2.724467 4.876183 4.651583 2.311219 2.332555 6.351128 5.998147 0.000000 1.881342 4.799782 6.547976 5.286640 2.879548 4.198099 6.143858 6.910612 5.244882 2.812241 7.072148 8.413079 4.248306 0.000000 4.751080 2.507560 4.600586 6.123575 6.138130 3.884165 2.141184 3.486627 4.762639 4.834446 1.100136 4.101855 6.607211 6.632228 0.000000 5.944124 3.195256 4.185831 6.150430 6.758544 4.369051 2.172428 2.906724 4.786445 5.594109 1.106573 2.980308 6.916182 7.783600 1.796334 0.000000 5.937338 3.192207 4.187694 6.150386 6.755638 4.366652 2.172279 2.909767 4.786221 5.590233 1.106561 2.987358 6.915031 7.777860 1.795972 1.775922 0.000000 7.170451 4.173964 3.186576 5.508514 6.996801 4.755102 2.901051 2.172619 4.371504 6.178879 2.985432 1.106668 6.640421 8.830814 4.047680 2.541499 3.109842 0.000000 7.445505 4.584276 2.494450 4.732407 6.672020 4.726939 3.481255 2.139969 3.877928 6.124862 4.101884 1.099841 6.017731 8.921301 5.172252 4.044987 4.049067 1.796854 0.000000 7.167740 4.171152 3.190842 5.514317 6.999730 4.755636 2.896474 2.172600 4.375170 6.179487 2.975561 1.106578 6.645653 8.830380 4.040141 3.089126 2.538751 1.776393 1.797307 0.000000 4.851178 5.197134 4.457052 2.084173 2.099754 3.818457 5.949452 5.626869 3.303145 3.299179 7.433497 6.900645 1.094338 4.704774 7.701535 7.978979 7.978200 7.559896 6.801341 7.566313 0.000000 2.480498 5.126250 6.596492 5.144358 2.764242 4.377945 6.432917 7.075355 5.266019 2.986148 7.450177 8.574842 4.030025 1.098737 7.089489 8.245711 8.044827 9.115242 9.008305 8.939145 4.358251 0.000000 2.417915 5.464880 7.481363 6.357567 3.973239 5.069889 6.812752 7.720980 6.223516 3.765566 7.571821 9.202875 5.346873 1.101149 6.992052 8.282407 8.276290 9.568048 9.787363 9.566871 5.796410 1.814093 0.000000 2.479804 5.122042 6.592875 5.141018 2.760688 4.373900 6.428784 7.071397 5.262321 2.982528 7.446116 8.570727 4.026518 1.098760 7.084474 8.046558 8.237087 8.933738 9.005522 9.110923 4.355131 1.794854 1.814151 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10N4S</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="2.40315"
                                 y3="-1.491072"
                                 z3="-0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.621563"
                                 y3="-1.12185"
                                 z3="0.001298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.978839"
                                 y3="1.404968"
                                 z3="-0.001615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.11084"
                                 y3="2.541196"
                                 z3="-0.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.198122"
                                 y3="1.25271"
                                 z3="0.001022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.073009"
                                 y3="0.069157"
                                 z3="0.000495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.970026"
                                 y3="-1.05502"
                                 z3="0.00071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.655347"
                                 y3="0.235092"
                                 z3="-0.000619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.59508"
                                 y3="1.345473"
                                 z3="-0.000594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.517269"
                                 y3="0.087428"
                                 z3="0.000248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.739361"
                                 y3="-2.352959"
                                 z3="0.001253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.163193"
                                 y3="0.309275"
                                 z3="-0.00034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.45166"
                                 y3="2.41906"
                                 z3="0.001189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.170258"
                                 y3="-0.845497"
                                 z3="0.001124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.031743"
                                 y3="-3.195307"
                                 z3="0.006237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.398463"
                                 y3="-2.431281"
                                 z3="0.886665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.390954"
                                 y3="-2.436235"
                                 z3="-0.889234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.590812"
                                 y3="-0.186844"
                                 z3="0.891693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.472956"
                                 y3="1.364571"
                                 z3="-0.007143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.591799"
                                 y3="-0.199449"
                                 z3="-0.884655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.033359"
                                 y3="3.34599"
                                 z3="0.002045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.347262"
                                 y3="-0.236417"
                                 z3="-0.896046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.807872"
                                 y3="-1.743257"
                                 z3="0.002956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.34279"
                                 y3="-0.235843"
                                 z3="0.898803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.1880999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N4S/c1-5-6(2)13-8-7(12-5)9(14-3)11-4-10-8/h4H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,7,8,6,9,10,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.2/rA:24SN2N2N2N2C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s2;s3s7;s3s4s6;s1s5s6;s7;s8;s4s5;s1;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1132149 0.4325735 0.3133777</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= 5886 NPrTT= 29726 LenC2= 5372 LenP2D= 17980.</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= 168 RedAO= T EigKep= 8.73D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24.</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">-964.961286934134</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.961223550307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063383827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.115019687867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153796137560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.133682204023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018662516156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.181964884069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048282680046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187126953974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005162069905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187596531211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000469577237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187664891507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068360296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187675830976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010939470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187676066824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187675969149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000097675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187676246669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187676356904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187676388362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187676389141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187676389368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187676389385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.187676389397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-965.187676389</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.615265887312e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.144291929612e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.278039595377e+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=103289188.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105562 IEndB=      105562 NGot=   939524096 MDV=   838648229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648229 LenY=   838619564</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=  14196 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523684 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=103190906.</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= 14196 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 8.21D-15 1.33D-09 XBig12= 6.04D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 2.23D+02 2.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 1.85D+00 2.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 1.15D-03 3.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 2.61D-07 1.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 2.11D-11 6.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 2.67D-15 1.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 357 with 75 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 152.37 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">230.758 3.420 158.470 0.001 0.028 67.895</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">438.697 -4.351 372.447 0.042 0.087 108.469</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">PT1015.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 16:34:15 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-88.10976 -14.03285 -14.02526 -14.02100 -14.01339 -9.99335 -9.99156 -9.97774 -9.97755 -9.97685 -9.97312 -9.92407 -9.91171 -9.90966 -7.71051 -5.73350 -5.72792 -5.72080 -0.93869 -0.90374 -0.86455 -0.82427 -0.76045 -0.72954 -0.68638 -0.67790 -0.62210 -0.60854 -0.59192 -0.56158 -0.50709 -0.49914 -0.49442 -0.43231 -0.42709 -0.40653 -0.40219 -0.39292 -0.38383 -0.38076 -0.37184 -0.36683 -0.35899 -0.35756 -0.34516 -0.33059 -0.30449 -0.27541 -0.26394 -0.26282 -0.25718 -0.22802 -0.21393 -0.19944</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.12089 -0.08467 -0.05537 -0.00206 -0.00011 0.02361 0.07090 0.09291 0.10019 0.10746 0.11060 0.11962 0.13234 0.14217 0.15181 0.15827 0.16120 0.16936 0.17690 0.18278 0.19435 0.20067 0.20690 0.21588 0.22913 0.22932 0.23904 0.25497 0.25868 0.26172 0.27036 0.27538 0.28458 0.29470 0.29737 0.30173 0.31113 0.33393 0.33656 0.34381 0.36646 0.37673 0.38040 0.38818 0.39778 0.41770 0.42412 0.42969 0.43503 0.44848 0.47395 0.48651 0.48926 0.51985 0.52871 0.54220 0.56208 0.57829 0.57932 0.60606 0.61947 0.63686 0.67485 0.68168 0.68816 0.69426 0.72518 0.73229 0.77980 0.79755 0.82941 0.83963 0.84953 0.88182 0.89035 0.92434 0.94879 0.97802 0.98448 1.01338 1.02209 1.06409 1.06517 1.07563 1.12413 1.13049 1.14458 1.15908 1.17585 1.21733 1.23208 1.33298 1.34496 1.41538 1.43171 1.52500 5.10625 5.13277 5.22137 7.44187 22.32869 22.38617 22.46972 22.54480 22.57502 22.59371 22.59908 22.64580 22.67742 31.48804 31.51129 31.52252 31.56163 191.69796</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">S N N N N C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.291015 0.010906 0.052713 0.025117 0.019936 0.112728 0.108196 0.113762 -0.101127 -0.386933 -0.774411 -0.763556 -0.397481 -0.826737 0.262929 0.231283 0.231693 0.230499 0.267354 0.229929 0.251642 0.283427 0.243607 0.283507</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.291015 0.010906 0.052713 0.025117 0.019936 0.112728 0.108196 0.113762 -0.101127 -0.386933 -0.048505 -0.035773 -0.145839 -0.016196</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">-3.70236243e-01 -1.16124550e+00 1.93609581e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.30757859e+02 3.41953990e+00 1.58470041e+02 1.17126129e-03 2.81532196e-02 6.78948321e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.4395 -0.0019 -0.0010 0.0018 4.7433 9.8536 50.7019 76.5899 83.5372</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">50.6956 76.5589 83.5268 122.7521 130.0371 130.7636 158.9863 176.1352 229.0961 266.3952 289.0263 316.0426 335.0144 400.8637 444.2980 479.3376 482.5985 546.5336 551.5327 610.8422 627.5989 658.1917 671.4785 697.6029 753.4207 816.3468 832.0215 928.2630 939.0910 978.7680 991.9228 998.6668 1015.9044 1018.9759 1056.2741 1129.5841 1151.6275 1195.1372 1225.7044 1299.7262 1322.8824 1345.9992 1372.5153 1381.4741 1388.3375 1397.9686 1406.5525 1435.5437 1438.8888 1446.3533 1446.9965 1456.7840 1469.2501 1475.3092 1495.7967 1541.1841 2980.9014 2981.5497 3025.0976 3054.7412 3056.2292 3122.3475 3126.5852 3150.3432 3155.6515 3163.8533</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.7645 3.3838 1.0483 1.1439 2.7339 4.7177 2.1929 1.7198 3.5847 5.9490 2.5061 4.3313 3.6400 8.4778 7.0148 6.6725 6.5097 3.8546 4.4753 8.7159 8.9317 7.5616 7.4159 4.1091 5.7498 6.7259 10.8130 4.1656 1.4633 1.1843 1.3015 1.8067 2.1379 1.4221 1.7255 8.1271 4.1193 5.3757 7.9662 7.1167 3.3940 1.2055 4.0571 4.4978 1.4932 1.2597 1.7419 1.0515 1.2057 2.0523 1.2228 1.0480 1.0464 1.4857 8.3919 5.6806 1.0388 1.0389 1.0284 1.0963 1.0963 1.0983 1.0980 1.1043 1.1052 1.0922</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0057 0.0117 0.0043 0.0102 0.0272 0.0475 0.0327 0.0314 0.1109 0.2487 0.1233 0.2549 0.2407 0.8026 0.8159 0.9033 0.8933 0.6784 0.8021 1.9161 2.0727 1.9300 1.9701 1.1782 1.9230 2.6409 4.4103 2.1148 0.7603 0.6684 0.7545 1.0617 1.3000 0.8700 1.1343 6.1098 3.2188 4.5240 7.0514 7.0833 3.4995 1.2868 4.5030 5.0576 1.6957 1.4504 2.0304 1.2767 1.4707 2.5295 1.5085 1.3103 1.3309 1.9052 11.0625 7.9497 5.4384 5.4414 5.5447 6.0276 6.0333 6.3086 6.3239 6.4571 6.4843 6.4413</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.5806 3.6278 0.2169 0.0063 1.6855 3.3023 0.0240 0.3069 2.4828 1.1334 0.7988 0.3944 0.1043 6.4708 2.4217 2.7326 2.2020 12.4223 0.6074 6.4546 9.3352 1.7694 10.3150 1.0524 19.6353 15.5905 0.5083 74.0627 10.9618 6.4969 0.1909 9.7720 2.3127 6.1409 0.0010 16.0559 43.9539 6.9396 8.1856 69.7188 61.3222 21.5496 56.6201 95.3446 24.4035 44.9185 17.0342 14.5924 3.9348 68.1758 86.1815 0.0667 40.9645 70.0615 69.9489 19.7247 17.2617 8.3549 20.8142 28.0300 0.1855 7.4632 6.0757 7.8629 9.1218 19.1031</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">16 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.00 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.20 0.00 0.00 -0.28 0.00 0.00 0.12 0.00 0.00 -0.20 0.00 0.00 0.28 0.00 0.08 0.21 0.00 -0.08 0.21 -0.12 0.03 -0.33 0.00 0.00 -0.36 0.12 -0.03 -0.33 0.00 0.00 0.18 -0.08 0.01 -0.21 0.00 0.00 -0.27 0.08 -0.01 -0.21 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.29 0.00 0.00 -0.10 -0.13 -0.03 -0.27 0.13 0.03 -0.27 0.01 0.04 0.04 0.00 0.00 -0.02 -0.01 -0.03 0.04 0.00 0.00 -0.11 -0.17 -0.21 -0.47 0.00 0.00 -0.20 0.17 0.22 -0.47 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.32 0.27 -0.14 0.20 -0.27 0.14 0.20 -0.06 -0.39 -0.27 0.00 0.00 0.39 0.06 0.39 -0.28 0.00 0.00 -0.04 0.00 -0.03 -0.03 0.00 0.00 0.02 0.01 0.03 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.06 -0.03 0.03 0.00 0.03 -0.03 0.00 -0.02 0.03 -0.02 0.00 0.00 -0.07 0.02 -0.03 -0.02 0.00 0.00 0.02 0.19 -0.45 -0.24 0.00 0.00 0.61 -0.19 0.45 -0.25 -0.01 0.00 -0.02 0.01 0.00 0.11 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 -0.18 0.00 0.01 0.09 0.01 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.01 -0.03 0.01 0.00 -0.09 0.00 -0.01 -0.13 0.00 0.00 -0.13 0.00 -0.01 0.07 0.01 0.00 0.20 -0.29 0.06 -0.31 0.32 -0.07 -0.31 -0.13 -0.15 -0.27 0.00 -0.01 -0.03 0.14 0.13 -0.28 0.00 0.00 -0.25 -0.01 0.16 0.19 -0.01 -0.02 -0.11 0.01 -0.19 0.19 0.18 0.00 0.00 -0.10 -0.07 0.01 0.02 -0.01 0.01 0.01 -0.08 0.00 -0.03 -0.09 -0.02 -0.02 -0.11 0.01 -0.10 0.00 0.00 -0.04 0.03 0.01 0.01 -0.07 0.01 -0.01 -0.10 0.00 -0.20 0.06 -0.01 -0.04 0.14 -0.01 0.01 -0.09 -0.01 0.09 0.29 0.01 -0.28 0.00 0.02 -0.24 0.12 -0.03 -0.18 0.11 -0.03 -0.09 0.16 -0.03 0.04 0.16 0.00 -0.07 0.19 -0.03 0.02 -0.09 -0.02 -0.02 0.34 0.02 0.23 0.39 -0.01 -0.02 0.31 0.01 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.22 0.28 -0.07 0.26 -0.28 0.07 0.26 0.00 0.33 0.12 0.00 0.00 -0.43 0.00 -0.33 0.13 0.00 0.00 -0.03 -0.10 0.14 0.07 0.00 0.00 -0.22 0.10 -0.14 0.07 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.55 -0.30 0.25 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                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.1880999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N4S/c1-5-6(2)13-8-7(12-5)9(14-3)11-4-10-8/h4H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,13,7,8,6,9,10,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,13.2/rA:24SN2N2N2N2C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2;s2;s3s7;s3s4s6;s1s5s6;s7;s8;s4s5;s1;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
