<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200643</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.26866"
                        y3="2.04603"
                        z3="-0.43453"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.12829"
                        y3="0.42858"
                        z3="-1.03493"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.20945"
                        y3="-0.40877"
                        z3="0.31177"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.42155"
                        y3="-0.24349"
                        z3="0.46079"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.11056"
                        y3="-1.52937"
                        z3="0.84772"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19514"
                        y3="-0.17641"
                        z3="0.0835"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.27495"
                        y3="0.4849"
                        z3="0.10134"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.78058"
                        y3="-1.64153"
                        z3="0.77527"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.95677"
                        y3="-1.19137"
                        z3="-0.52156"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.77506"
                        y3="1.03974"
                        z3="0.47417"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.84111"
                        y3="0.21948"
                        z3="0.32127"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.32121"
                        y3="-0.97734"
                        z3="-0.72534"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1415"
                        y3="1.23345"
                        z3="0.25258"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.9144"
                        y3="0.23039"
                        z3="-0.34011"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.18903"
                        y3="-2.51121"
                        z3="1.03263"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.4950"
                        y3="-2.12243"
                        z3="-0.84481"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.17311"
                        y3="1.83003"
                        z3="0.93066"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.95449"
                        y3="1.15371"
                        z3="0.9160"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.53324"
                        y3="-0.59541"
                        z3="0.63757"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.92452"
                        y3="-1.75505"
                        z3="-1.19423"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.60289"
                        y3="2.17779"
                        z3="0.54475"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.97893"
                        y3="0.39065"
                        z3="-0.50737"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.63814"
                        y3="1.21844"
                        z3="-1.39823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 N 3 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.18079999999992</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/C9H9N3OS/c13-7-12-9(14)11(6-10-12)8-4-2-1-3-5-8/h1-6,13H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,9,10,8,11,6,7,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,14.1/rA:23S1ONNN2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s3;s1s3s4;s3s5;s6;s6;s2s4;s9;s10;s12s13;s8;s9;s10;s11;s11;s12;s13;s14;s2;/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-23902.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=000200643.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000200643</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 3 3 3 4 4 4 5 6 6 8 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">7 11 23 6 7 8 5 7 11 8 9 10 15 12 16 13 17 18 19 14 20 14 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.6505 1.402 0.9981 1.4419 1.4065 1.4355 1.3784 1.4052 1.4996 1.3367 1.4058 1.4028 1.0828 1.3961 1.0884 1.3978 1.0933 1.1133 1.115 1.3996 1.0903 1.3981 1.0909 1.0894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">11 6 6 7 5 5 7 4 3 3 9 1 1 3 3 3 5 6 6 12 6 6 13 2 2 2 4 4 18 9 9 14 10 10 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 3 3 4 4 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 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">23 7 8 8 7 11 11 8 9 10 10 3 4 4 5 15 15 12 16 16 13 17 17 4 18 19 18 19 19 14 20 20 14 21 21 13 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">111.6883 127.7267 125.2448 107.0112 111.7946 121.8495 126.0573 106.7123 118.6566 119.8888 121.4524 130.2898 125.2008 104.5089 109.956 123.3064 126.7326 118.7919 121.036 120.1624 118.6928 121.0192 120.2826 109.2654 111.7627 104.8489 107.8046 109.6085 113.4888 120.4206 119.6197 119.9582 120.5438 119.4046 120.0515 120.0961 119.9222 119.9809</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">23 23 23 7 7 8 8 6 6 8 8 6 6 7 7 7 11 5 5 11 11 5 5 5 7 7 7 4 4 3 3 10 10 3 3 9 9 6 6 16 16 6 6 17 17 9 9 20 20 10 10 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 7 7 11 11 11 11 11 11 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">4 18 19 9 10 9 10 1 4 1 4 5 15 5 15 8 8 1 3 1 3 2 18 19 2 18 19 3 15 12 16 12 16 13 17 13 17 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-69.3993 49.8297 173.1848 -137.4521 43.0731 40.8338 -138.641 -1.0443 179.2093 -179.5804 0.6732 -178.4675 2.3015 0.1148 -179.1162 1.3531 175.435 178.9792 -1.2576 5.1986 -175.0382 -110.6512 127.6964 3.7235 62.5477 -59.1046 176.9224 -0.8745 178.3235 -179.0341 2.0918 0.4322 -178.442 179.3929 -1.4559 -0.0669 179.0843 -0.3815 -179.947 178.5027 -1.0627 -0.3534 179.5275 -179.511 0.3699 -0.0283 -179.7035 179.5356 -0.1395 0.404 -179.9211 -179.4762 0.1987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5671 NPrTT= 28761 LenC2= 5175 LenP2D= 17470.</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= 166 RedAO= T EigKep= 9.24D-04 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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 7 out of a maximum of 125</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="63">0.00367 0.00975 0.01123 0.01330 0.01478 0.01587 0.01706 0.01773 0.02042 0.02075 0.02084 0.02103 0.02105 0.02113 0.02117 0.02121 0.03855 0.04163 0.06682 0.07612 0.11337 0.13653 0.14614 0.15461 0.15995 0.15999 0.16000 0.16015 0.16228 0.18596 0.21996 0.22029 0.22523 0.23456 0.24743 0.24942 0.25808 0.26206 0.28486 0.30617 0.32229 0.32282 0.33980 0.34467 0.34719 0.34796 0.34887 0.35136 0.35683 0.37970 0.39364 0.40415 0.41481 0.41795 0.42982 0.44991 0.45283 0.45590 0.45880 0.46702 0.47437 0.48657 0.57608</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.24371211D-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">0.00131999 0.00000157 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000129 0.00000058 0.00000058</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">3.24135 2.72114 1.88940 2.71915 2.68077 2.65097 2.66349 2.62773 2.79146 2.52256 2.67624 2.67228 2.05137 2.66621 2.07010 2.66729 2.06494 2.09381 2.07511 2.67207 2.06928 2.67179 2.06916 2.06929 1.87467 2.22551 2.17739 1.87918 1.98620 2.13046 2.16555 1.80283 2.07384 2.10235 2.10691 2.28856 2.19994 1.79419 1.96222 2.15856 2.16155 2.08639 2.09910 2.09730 2.07961 2.09389 2.10963 1.96427 1.95015 1.87409 1.86683 1.86100 1.94656 2.09826 2.08662 2.09819 2.10555 2.08200 2.09563 2.08953 2.09638 2.09726 -1.17636 0.92444 3.06416 -2.42180 0.73345 0.66282 -2.46511 -0.00169 3.10675 -3.09416 0.01428 -3.10080 0.08384 -0.00663 -3.10518 0.01429 3.11008 3.09273 -0.01797 -0.00200 -3.11270 -1.98455 2.15049 0.06589 1.10644 -1.04171 -3.12631 -0.00417 3.09429 -3.11277 0.05897 0.01513 -3.09632 3.12310 -0.02957 -0.00457 3.12594 -0.01380 -3.13896 3.09768 -0.02748 -0.00738 3.13850 -3.13778 0.00809 0.00205 -3.13293 3.12711 -0.00787 0.00866 -3.13955 -3.13725 -0.00227</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">0.00018 0.00001 -0.00002 -0.00010 -0.00005 -0.00025 -0.00007 0.00006 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00006 0.00001 0.00004 -0.00003 -0.00001 0.00009 0.00002 0.00006 0.00002 0.00002 0.00001 -0.00003 0.00008 -0.00004 0.00003 0.00006 -0.00010 -0.00014 0.00011 -0.00012 0.00001 -0.00002 0.00003 -0.00002 0.00017 -0.00015 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00016 0.00000 0.00011 0.00007 0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00007 -0.00003 -0.00013 0.00014 -0.00001 0.00019 0.00004 0.00008 0.00006 -0.00007 0.00003 -0.00005 0.00005 -0.00002 0.00004 0.00004 -0.00004 0.00001 0.00001 -0.00017 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">0.00109 0.00003 0.00027 -0.00018 -0.00018 -0.00046 -0.00015 0.00003 -0.00003 0.00017 -0.00008 -0.00001 0.00000 -0.00014 0.00006 -0.00018 0.00006 0.00001 0.00011 -0.00005 -0.00004 -0.00006 -0.00002 -0.00001 -0.00005 -0.00020 0.00026 -0.00002 0.00009 0.00075 -0.00084 -0.00028 0.00021 -0.00018 -0.00003 -0.00009 0.00003 -0.00001 0.00024 -0.00004 -0.00009 0.00001 -0.00013 0.00011 0.00005 -0.00018 0.00014 -0.00022 0.00015 0.00001 -0.00009 0.00039 -0.00023 -0.00003 -0.00005 0.00008 -0.00007 0.00002 0.00004 0.00006 -0.00002 -0.00004 -0.00050 -0.00067 -0.00085 -0.00145 -0.00112 -0.00036 -0.00002 0.00075 -0.00163 -0.00021 -0.00258 0.00278 -0.00007 0.00369 0.00083 0.00126 0.00118 -0.00135 0.00086 -0.00133 0.00089 0.00219 0.00221 0.00233 0.00215 0.00217 0.00228 -0.00298 -0.00012 0.00033 0.00053 -0.00001 0.00019 -0.00038 -0.00045 -0.00004 -0.00011 0.00008 0.00000 -0.00013 -0.00021 0.00002 0.00001 0.00009 0.00009 -0.00010 -0.00014 -0.00002 -0.00006 0.00005 0.00009 0.00005 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">-0.00055 0.00008 -0.00028 -0.00001 0.00015 -0.00017 0.00013 0.00002 -0.00020 -0.00011 0.00014 0.00001 0.00001 0.00016 0.00008 0.00019 0.00001 -0.00012 -0.00013 0.00021 0.00009 0.00018 0.00008 0.00006 -0.00001 0.00021 -0.00001 -0.00019 0.00003 -0.00049 0.00043 -0.00021 0.00004 -0.00003 0.00000 0.00005 -0.00008 0.00002 0.00034 -0.00041 0.00008 0.00005 -0.00001 -0.00004 0.00002 0.00005 -0.00007 -0.00030 -0.00050 0.00074 0.00014 -0.00014 0.00006 -0.00004 0.00001 0.00003 0.00000 -0.00005 0.00005 -0.00003 0.00002 0.00001 0.00185 0.00146 0.00173 0.00068 0.00032 0.00078 0.00041 0.00009 -0.00006 0.00000 -0.00015 0.00051 0.00020 0.00060 0.00030 0.00066 0.00009 -0.00046 -0.00032 0.00016 0.00030 -0.00159 -0.00087 -0.00095 -0.00224 -0.00152 -0.00159 -0.00075 -0.00046 0.00000 -0.00014 0.00037 0.00023 0.00008 0.00023 -0.00029 -0.00015 -0.00027 -0.00006 -0.00013 0.00009 0.00012 0.00013 -0.00003 -0.00002 0.00010 0.00024 -0.00012 0.00002 -0.00003 -0.00016 -0.00003 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">0.00054 0.00010 -0.00001 -0.00019 -0.00003 -0.00063 -0.00001 0.00006 -0.00023 0.00006 0.00005 0.00000 0.00001 0.00002 0.00014 0.00001 0.00007 -0.00010 -0.00002 0.00016 0.00005 0.00012 0.00006 0.00005 -0.00006 0.00001 0.00025 -0.00021 0.00012 0.00027 -0.00041 -0.00050 0.00025 -0.00022 -0.00003 -0.00004 -0.00005 0.00001 0.00058 -0.00045 -0.00001 0.00006 -0.00013 0.00007 0.00007 -0.00013 0.00006 -0.00052 -0.00035 0.00075 0.00005 0.00025 -0.00016 -0.00008 -0.00003 0.00011 -0.00006 -0.00003 0.00009 0.00004 0.00000 -0.00003 0.00135 0.00079 0.00087 -0.00076 -0.00080 0.00043 0.00039 0.00084 -0.00169 -0.00020 -0.00273 0.00329 0.00013 0.00429 0.00113 0.00192 0.00128 -0.00181 0.00055 -0.00117 0.00119 0.00060 0.00134 0.00138 -0.00010 0.00065 0.00068 -0.00373 -0.00058 0.00033 0.00039 0.00037 0.00042 -0.00030 -0.00022 -0.00034 -0.00026 -0.00020 -0.00006 -0.00026 -0.00012 0.00014 0.00014 0.00007 0.00007 0.00001 0.00010 -0.00013 -0.00004 0.00002 -0.00007 0.00002 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">3.24189 2.72124 1.88939 2.71897 2.68074 2.65034 2.66347 2.62778 2.79123 2.52262 2.67629 2.67228 2.05139 2.66623 2.07025 2.66730 2.06501 2.09371 2.07509 2.67223 2.06934 2.67191 2.06922 2.06934 1.87461 2.22552 2.17763 1.87897 1.98632 2.13073 2.16513 1.80233 2.07409 2.10213 2.10688 2.28852 2.19989 1.79420 1.96280 2.15810 2.16155 2.08645 2.09896 2.09738 2.07968 2.09375 2.10970 1.96375 1.94980 1.87484 1.86688 1.86125 1.94639 2.09818 2.08658 2.09830 2.10548 2.08197 2.09572 2.08957 2.09637 2.09722 -1.17501 0.92523 3.06503 -2.42256 0.73265 0.66325 -2.46472 -0.00085 3.10506 -3.09436 0.01155 -3.09751 0.08397 -0.00234 -3.10405 0.01621 3.11136 3.09092 -0.01743 -0.00317 -3.11151 -1.98395 2.15183 0.06727 1.10635 -1.04106 -3.12563 -0.00790 3.09371 -3.11244 0.05936 0.01549 -3.09590 3.12280 -0.02980 -0.00491 3.12568 -0.01400 -3.13902 3.09742 -0.02760 -0.00724 3.13864 -3.13772 0.00816 0.00206 -3.13283 3.12697 -0.00792 0.00868 -3.13962 -3.13723 -0.00234</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">0.000254 0.000064 0.007263 0.001320</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.117932e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 3 3 3 4 4 4 5 6 6 8 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">7 11 23 6 7 8 5 7 11 8 9 10 15 12 16 13 17 18 19 14 20 14 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7152 1.44 0.9998 1.4389 1.4186 1.4028 1.4095 1.3905 1.4772 1.3349 1.4162 1.4141 1.0855 1.4109 1.0955 1.4115 1.0927 1.108 1.0981 1.414 1.095 1.4139 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">11 6 6 7 5 5 7 4 3 3 9 1 1 3 3 3 5 6 6 12 6 6 13 2 2 2 4 4 18 9 9 14 10 10 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 3 3 4 4 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 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">23 7 8 8 7 11 11 8 9 10 10 3 4 4 5 15 15 12 16 16 13 17 17 4 18 19 18 19 19 14 20 20 14 21 21 13 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">107.4106 127.5122 124.7552 107.669 113.8006 122.0665 124.0767 103.2944 118.8224 120.4557 120.7171 131.1248 126.0471 102.7995 112.4267 123.6763 123.8479 119.5412 120.2695 120.1667 119.1531 119.9709 120.8729 112.5444 111.7354 107.3772 106.9615 106.6277 111.5295 120.2215 119.5544 120.2174 120.6389 119.2901 120.0706 119.7215 120.1135 120.164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">23 23 23 7 7 8 8 6 6 8 8 6 6 7 7 7 11 5 5 11 11 5 5 5 7 7 7 4 4 3 3 10 10 3 3 9 9 6 6 16 16 6 6 17 17 9 9 20 20 10 10 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 7 7 11 11 11 11 11 11 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">4 18 19 9 10 9 10 1 4 1 4 5 15 5 15 8 8 1 3 1 3 2 18 19 2 18 19 3 15 12 16 12 16 13 17 13 17 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-67.4004 52.9666 175.5632 -138.7588 42.0238 37.9769 -141.2404 -0.0966 178.0037 -177.2824 0.8179 -177.6627 4.8035 -0.3797 -177.9135 0.8189 178.1944 177.2004 -1.0298 -0.1144 -178.3446 -113.7062 123.214 3.775 63.3945 -59.6853 -179.1243 -0.2392 177.2896 -178.3485 3.3786 0.8667 -177.4061 178.9405 -1.6944 -0.2619 179.1032 -0.7905 -179.8493 177.4842 -1.5747 -0.4226 179.8229 -179.7818 0.4636 0.1174 -179.5036 179.17 -0.451 0.4962 -179.883 -179.7512</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.268658"
                                 y3="2.046026"
                                 z3="-0.434528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.128294"
                                 y3="0.428577"
                                 z3="-1.034929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.209452"
                                 y3="-0.408765"
                                 z3="0.311774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.421553"
                                 y3="-0.243487"
                                 z3="0.460788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.110557"
                                 y3="-1.529365"
                                 z3="0.847718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.195142"
                                 y3="-0.17641"
                                 z3="0.083502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.274946"
                                 y3="0.484899"
                                 z3="0.101338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.780576"
                                 y3="-1.641531"
                                 z3="0.775271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.956774"
                                 y3="-1.191374"
                                 z3="-0.521561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.77506"
                                 y3="1.039744"
                                 z3="0.474165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.841111"
                                 y3="0.219479"
                                 z3="0.321273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.321206"
                                 y3="-0.977342"
                                 z3="-0.725341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.1415"
                                 y3="1.233449"
                                 z3="0.252575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.914404"
                                 y3="0.230386"
                                 z3="-0.340113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.189034"
                                 y3="-2.511209"
                                 z3="1.032632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.495003"
                                 y3="-2.122425"
                                 z3="-0.844813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.173108"
                                 y3="1.830027"
                                 z3="0.930655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.954485"
                                 y3="1.153712"
                                 z3="0.9160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.533239"
                                 y3="-0.595409"
                                 z3="0.637567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.924522"
                                 y3="-1.755053"
                                 z3="-1.194227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.602891"
                                 y3="2.177787"
                                 z3="0.544754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.978932"
                                 y3="0.390651"
                                 z3="-0.507373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.638136"
                                 y3="1.218436"
                                 z3="-1.398225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.18079999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9N3OS/c13-7-12-9(14)11(6-10-12)8-4-2-1-3-5-8/h1-6,13H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,9,10,8,11,6,7,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,14.1/rA:23S1ONNN2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s3;s1s3s4;s3s5;s6;s6;s2s4;s9;s10;s12s13;s8;s9;s10;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.339782 0.000000 2.775767 4.227537 0.000000 2.715258 2.366813 2.223266 0.000000 3.890549 3.383661 2.270943 1.378374 0.000000 3.358257 5.473195 1.441867 3.636939 3.652692 0.000000 1.650548 3.071786 1.406484 1.405154 2.304905 2.557143 0.000000 3.911510 4.332365 1.435522 2.178585 1.336667 2.555110 2.284796 0.000000 4.570749 6.317898 2.449379 4.586202 4.304921 1.405822 3.693495 3.062270 0.000000 3.332048 6.123763 2.462283 4.388442 4.673102 1.402837 3.122401 3.716339 2.449975 0.000000 3.244229 1.401956 3.685611 1.499649 2.516032 5.057381 2.589213 3.610588 6.026304 5.677815 0.000000 5.503833 7.587325 3.723497 5.909715 5.681839 2.411611 4.893481 4.417873 1.396070 2.810341 7.336659 0.000000 4.536726 7.426668 3.732191 5.759536 5.964180 2.409273 4.481986 4.890951 2.807602 1.397778 7.056182 2.424090 0.000000 5.492686 8.075088 4.223702 6.403932 6.388100 2.781963 5.214308 5.176002 2.426240 2.427942 7.783673 1.399604 1.398140 0.000000 4.907804 5.332440 2.222684 3.233220 2.165747 2.875426 3.320117 1.082819 2.960063 4.096196 4.615231 4.214855 5.071825 5.122399 0.000000 5.018181 6.177801 2.679457 4.535903 4.026965 2.176846 3.919944 2.834465 1.088384 3.437651 5.942927 2.158821 3.895780 3.412322 2.551849 0.000000 2.805816 5.825156 2.703086 4.176341 4.698388 2.178059 2.913778 3.986570 3.442663 1.093287 5.301660 3.903584 2.165702 3.418831 4.551061 4.344857 0.000000 3.135892 2.088577 4.102645 2.123503 3.256322 5.383394 2.879395 4.231653 6.519892 5.747686 1.113259 7.757001 7.127376 8.021831 5.255842 6.597761 5.172023 0.000000 4.334058 2.002441 4.340059 2.148096 2.604962 5.770346 3.474346 3.898181 6.619594 6.518824 1.114955 7.980958 7.899023 8.544031 4.764293 6.392881 6.207337 1.863305 0.000000 6.480313 8.345146 4.601116 6.730273 6.375159 3.402091 5.807783 5.101937 2.154587 3.900591 8.154788 1.090265 3.411379 2.161384 4.738356 2.481857 4.993816 8.659834 8.731206 0.000000 4.970749 8.082472 4.612861 6.493346 6.817496 3.398860 5.182256 5.818515 3.898458 2.154319 7.700525 3.412818 1.090882 2.161574 6.050075 4.986573 2.484694 7.635475 8.596269 4.312161 0.000000 6.463587 9.122572 5.313134 7.490437 7.468841 3.871403 6.284139 6.240743 3.411223 3.413141 8.860537 2.160317 2.159626 1.089441 6.123747 4.308965 4.315556 9.078226 9.631438 2.487488 2.488838 0.000000 2.688502 0.998056 4.162662 2.659553 3.863699 5.244205 2.893343 4.590114 6.154571 5.730660 1.998947 7.328482 6.977738 7.690039 5.631662 6.149531 5.380130 2.336644 2.869790 8.128779 7.558306 8.702454 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4199510 0.3711117 0.3161836</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-10.01513 -10.00201 -9.99038 -9.97372 -9.92883 -9.92413 -9.92321 -9.92159 -9.92080 -7.64577 -5.66938 -5.66083 -5.65703 -1.02158 -0.96025 -0.89266 -0.80333 -0.80088 -0.72086 -0.70255 -0.68333 -0.64723 -0.61588 -0.58896 -0.56582 -0.54314 -0.50973 -0.49107 -0.47538 -0.45808 -0.45158 -0.43582 -0.41456 -0.41015 -0.39842 -0.39651 -0.36081 -0.34940 -0.33746 -0.32871 -0.31312 -0.30248 -0.27750 -0.27631 -0.24976 -0.24526 -0.24113 -0.19493 -0.19177</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.07123 -0.05485 -0.04964 -0.02837 0.05362 0.06261 0.06864 0.07545 0.08259 0.10126 0.11196 0.11730 0.12201 0.12954 0.13122 0.14455 0.15549 0.15820 0.16727 0.18346 0.19628 0.20765 0.22588 0.22953 0.23785 0.25301 0.25985 0.26975 0.27535 0.29246 0.30331 0.30595 0.31908 0.32268 0.32685 0.34334 0.35221 0.35758 0.36300 0.37599 0.38358 0.38452 0.39141 0.40552 0.41370 0.42400 0.43670 0.45094 0.46250 0.47498 0.48128 0.52731 0.54518 0.55640 0.56607 0.58579 0.59982 0.61489 0.61764 0.62624 0.62777 0.64627 0.65950 0.67492 0.69353 0.72140 0.74777 0.79579 0.80623 0.83693 0.84476 0.85134 0.88980 0.89559 0.91757 0.93351 0.95319 0.97175 0.98950 1.00095 1.02785 1.05003 1.09275 1.11115 1.12642 1.15895 1.19414 1.23941 1.29334 1.29823 1.40084 1.44904 1.48500 1.62552 5.14818 5.21496 5.22864 7.45563 22.26596 22.40589 22.44616 22.45504 22.51836 22.53967 22.61914 22.66270 22.76722 31.39892 31.46533 31.48890 41.47353 191.70869</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="166">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="166">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="166">-88.04175 -18.76916 -14.09073 -14.08989 -14.05776 -10.01513 -10.00201 -9.99038 -9.97372 -9.92883 -9.92413 -9.92321 -9.92159 -9.92080 -7.64577 -5.66938 -5.66083 -5.65703 -1.02158 -0.96025 -0.89266 -0.80333 -0.80088 -0.72086 -0.70255 -0.68333 -0.64723 -0.61588 -0.58896 -0.56582 -0.54314 -0.50973 -0.49107 -0.47538 -0.45808 -0.45158 -0.43582 -0.41456 -0.41015 -0.39842 -0.39651 -0.36081 -0.34940 -0.33746 -0.32871 -0.31312 -0.30248 -0.27750 -0.27631 -0.24976 -0.24526 -0.24113 -0.19493 -0.19177 -0.07123 -0.05485 -0.04964 -0.02837 0.05362 0.06261 0.06864 0.07545 0.08259 0.10126 0.11196 0.11730 0.12201 0.12954 0.13122 0.14455 0.15549 0.15820 0.16727 0.18346 0.19628 0.20765 0.22588 0.22953 0.23785 0.25301 0.25985 0.26975 0.27535 0.29246 0.30331 0.30595 0.31908 0.32268 0.32685 0.34334 0.35221 0.35758 0.36300 0.37599 0.38358 0.38452 0.39141 0.40552 0.41370 0.42400 0.43670 0.45094 0.46250 0.47498 0.48128 0.52731 0.54518 0.55640 0.56607 0.58579 0.59982 0.61489 0.61764 0.62624 0.62777 0.64627 0.65950 0.67492 0.69353 0.72140 0.74777 0.79579 0.80623 0.83693 0.84476 0.85134 0.88980 0.89559 0.91757 0.93351 0.95319 0.97175 0.98950 1.00095 1.02785 1.05003 1.09275 1.11115 1.12642 1.15895 1.19414 1.23941 1.29334 1.29823 1.40084 1.44904 1.48500 1.62552 5.14818 5.21496 5.22864 7.45563 22.26596 22.40589 22.44616 22.45504 22.51836 22.53967 22.61914 22.66270 22.76722 31.39892 31.46533 31.48890 41.47353 191.70869</array>
                     <matrix cols="166"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="166">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8256 -6.4520 3.1485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5742 0.3539 -3.9281 -3.8256 -6.4520 3.1485</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">110.4226 -51.3074 -0.7797 35.9344 9.4566 17.3532 14.3623 -10.8661 0.1540 8.1749</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3321.2201 -839.7659 -276.3512 47.6125 -151.7661 52.4428 56.5654 58.6356 46.7573 -687.8656 -654.1429 -181.7209 40.6528 31.6868 -3.4246</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.321412"
                                 y3="2.098275"
                                 z3="-0.499604">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.194906"
                                 y3="0.510551"
                                 z3="-1.035021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.229165"
                                 y3="-0.414845"
                                 z3="0.304413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-2.417431"
                                 y3="-0.277064"
                                 z3="0.416474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-2.108338"
                                 y3="-1.595016"
                                 z3="0.808942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.172588"
                                 y3="-0.177811"
                                 z3="0.082201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.303262"
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                                 z3="0.082113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-1.634353"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.207209"
                                 z3="-0.493976">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.205913"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.339036"
                                 y3="-1.00395"
                                 z3="-0.686311">
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                                 x3="3.935213"
                                 y3="0.225303"
                                 z3="-0.321754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-0.179665"
                                 y3="-2.498438"
                                 z3="1.005367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-2.144126"
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                                 y3="1.847323"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-3.891589"
                                 y3="1.092717"
                                 z3="0.977914">
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                           </atom>
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                                 id="a19"
                                 x3="-4.452205"
                                 y3="-0.614506"
                                 z3="0.665529">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.944656"
                                 y3="-1.798806"
                                 z3="-1.134075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.59499"
                                 y3="2.20647"
                                 z3="0.519983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.007138"
                                 y3="0.38411"
                                 z3="-0.479312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.661575"
                                 y3="1.304537"
                                 z3="-1.32622">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.18079999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9N3OS/c13-7-12-9(14)11(6-10-12)8-4-2-1-3-5-8/h1-6,13H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,9,10,8,11,6,7,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,14.1/rA:23S1ONNN2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s3;s1s3s4;s3s5;s6;s6;s2s4;s9;s10;s12s13;s8;s9;s10;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.326336 0.000000 2.855734 4.286903 0.000000 2.771767 2.426230 2.195461 0.000000 3.996492 3.491042 2.275664 1.409456 0.000000 3.426236 5.525578 1.438914 3.606913 3.647068 0.000000 1.715247 3.100042 1.418603 1.390534 2.345635 2.562979 0.000000 3.967626 4.404898 1.402831 2.152620 1.334880 2.517905 2.277808 0.000000 4.654974 6.409301 2.457834 4.563162 4.285814 1.416206 3.717338 3.024536 0.000000 3.386490 6.159221 2.476476 4.383102 4.701644 1.414110 3.135552 3.706731 2.459934 0.000000 3.231665 1.439964 3.634261 1.477176 2.525730 5.002924 2.533263 3.571951 5.992154 5.633915 0.000000 5.601645 7.692567 3.749752 5.906048 5.679703 2.442665 4.935356 4.397780 1.410898 2.834259 7.319998 0.000000 4.600936 7.481534 3.759018 5.766385 5.997390 2.436514 4.511582 4.889113 2.825143 1.411469 7.028575 2.445544 0.000000 5.583167 8.166330 4.259567 6.415094 6.412218 2.820953 5.260423 5.173384 2.449157 2.454636 7.771660 1.413998 1.413850 0.000000 4.969738 5.416582 2.198897 3.207630 2.138816 2.840095 3.318808 1.085540 2.911543 4.086333 4.578679 4.180494 5.065993 5.110013 0.000000 5.097843 6.275951 2.681377 4.500096 3.983487 2.183955 3.937546 2.787776 1.095452 3.451235 5.905238 2.178073 3.920050 3.442011 2.493447 0.000000 2.831624 5.822582 2.705522 4.168416 4.732877 2.176604 2.908060 3.976563 3.447268 1.092719 5.244177 3.926928 2.183836 3.448474 4.543185 4.349931 0.000000 3.130498 2.117269 4.017424 2.089176 3.229929 5.297398 2.805616 4.147638 6.453865 5.674281 1.107997 7.710227 7.072057 7.981251 5.164835 6.528867 5.087869 0.000000 4.303322 2.055195 4.243151 2.077547 2.544735 5.671796 3.385950 3.815245 6.539342 6.434507 1.098101 7.917233 7.829629 8.486977 4.681803 6.309685 6.112964 1.823866 0.000000 6.581889 8.461407 4.626595 6.722801 6.360471 3.433849 5.851029 5.078449 2.171129 3.929241 8.140268 1.095018 3.440101 2.181049 4.698587 2.501642 5.021880 8.615575 8.668818 0.000000 5.022178 8.122602 4.641328 6.505987 6.860230 3.427022 5.210451 5.822786 3.920084 2.168727 7.673101 3.439107 1.094954 2.179288 6.051429 5.014901 2.507938 7.582810 8.528566 4.347461 0.000000 6.556624 9.219675 5.354570 7.507583 7.497103 3.915971 6.336125 6.243879 3.441066 3.445465 8.854959 2.179937 2.180345 1.095020 6.116886 4.346377 4.353033 9.045052 9.580557 2.514499 2.512718 0.000000 2.605701 0.999826 4.170932 2.662017 3.921590 5.248822 2.866537 4.603310 6.209713 5.708251 1.983614 7.399132 6.979666 7.738532 5.658852 6.218508 5.310811 2.325254 2.876609 8.217202 7.541863 8.758483 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3811998 0.3691969 0.3113348</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5671 NPrTT= 28761 LenC2= 5171 LenP2D= 17442.</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= 166 RedAO= T EigKep= 9.75D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">-984.857477940346</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-984.825878703221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031599237125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-984.994077190956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168198487735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.003587012553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009509821598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.035873727287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032286714734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038146426261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002272698974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038244851600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098425339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038329984963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085133363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038334828477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004843514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038261452524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073375953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038261267252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000185273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038261744928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000477677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038261852664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038261874396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038261875116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038261875214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038261875228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.038261875220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-985.038261875</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">9.816007957451e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.207969356531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.294371900389e+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=98502495.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103256 IEndB=      103256 NGot=   402653184 MDV=   306479338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479338 LenY=   306451341</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=  13861 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.35797712e+00 -5.73493015e-01 5.92925909e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000592254 0.041030019 -0.016041024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011260342 0.006496409 -0.028560969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006438705 -0.019771694 0.008018011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008042664 -0.000322706 0.004935418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001472145 -0.026474641 0.009444898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016846423 -0.002650470 0.002176563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008637598 -0.019885716 0.011437218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003467289 0.024326463 -0.009967754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003952753 -0.002856194 0.000271451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005161555 0.007144194 0.003850373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008106873 -0.002536318 0.007636486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006987933 -0.008233964 -0.004012971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003801432 0.009569790 0.002922618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011197402 0.001232882 -0.002173294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001201307 -0.002068695 0.001382173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003179289 -0.003154958 -0.001409149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000977307 -0.001721839 -0.000282123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001758028 -0.005380942 0.002297448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012730302 0.006062559 0.004809677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001749067 -0.002432017 -0.001548281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001236498 0.002326509 0.001031198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003841290 0.000538768 -0.000723759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000791188 -0.001237440 0.004505792</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041030019</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009985241</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">-985.047527344818</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047550145195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022800377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047546724477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003420718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047551027482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004303005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047551102824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047551131318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047551133196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047551133322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047551133358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047551133329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-985.047551133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.812715336917e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.195242502664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.288088079705e+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=98502495.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103256 IEndB=      103256 NGot=   402653184 MDV=   306479338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479338 LenY=   306451341</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=  13861 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="166">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="166">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="166">-88.048648 -18.767841 -14.098676 -14.094460 -14.064975 -10.023031 -9.996740 -9.995538 -9.978361 -9.934286 -9.929971 -9.928106 -9.927340 -9.926904 -7.650261 -5.674714 -5.665110 -5.661750 -1.024987 -0.947655 -0.896341 -0.812325 -0.797257 -0.720716 -0.701161 -0.681391 -0.646698 -0.619121 -0.588263 -0.566152 -0.546157 -0.515036 -0.483849 -0.473824 -0.459999 -0.453201 -0.434553 -0.414006 -0.411605 -0.396769 -0.392152 -0.361168 -0.353391 -0.340889 -0.330363 -0.317195 -0.303769 -0.286773 -0.280529 -0.249798 -0.242986 -0.241006 -0.197443 -0.195293 -0.076493 -0.059888 -0.057393 -0.033125 0.040815 0.054422 0.064058 0.073006 0.077446 0.101898 0.107446 0.113177 0.117739 0.125438 0.129825 0.141310 0.154100 0.156654 0.165916 0.178070 0.192367 0.203580 0.222848 0.231306 0.236699 0.249377 0.256575 0.265838 0.273543 0.291437 0.299144 0.300387 0.314860 0.320684 0.322564 0.338691 0.351084 0.354050 0.357661 0.369521 0.377532 0.382756 0.386938 0.402667 0.416686 0.417950 0.428936 0.447834 0.459690 0.469461 0.479374 0.519010 0.535227 0.549708 0.563531 0.583184 0.591890 0.606127 0.610565 0.613587 0.626801 0.639112 0.653988 0.673314 0.683142 0.712485 0.745453 0.793603 0.810913 0.831737 0.840649 0.859287 0.887819 0.892688 0.916686 0.930668 0.948309 0.961386 0.974598 1.018039 1.026640 1.049371 1.095411 1.106948 1.127667 1.155158 1.188608 1.233136 1.289975 1.298548 1.390617 1.442265 1.476161 1.623160 5.143703 5.192695 5.224982 7.430784 22.263972 22.396055 22.441615 22.464761 22.512912 22.534816 22.608887 22.651210 22.748294 31.405903 31.455349 31.470887 41.472977 191.676342</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="166">121.096165 29.118394 22.044576 22.044604 22.047953 15.958273 15.960584 15.954033 15.956791 15.954704 15.955912 15.954595 15.955747 15.956206 18.391806 17.449767 17.465598 17.468861 1.848228 2.448232 2.126183 2.085848 1.578402 1.746987 1.616425 1.947522 1.965188 1.712559 1.638277 1.565300 1.787982 1.464687 1.600091 1.256230 1.406766 1.430013 1.427492 1.431218 1.304714 1.209553 1.499697 1.464337 1.844971 1.449970 1.375223 1.661438 1.591164 2.009394 1.828555 1.145774 1.384761 2.290678 1.883116 1.874221 1.621582 1.424086 2.039825 1.866092 2.518584 2.038738 1.717740 1.572425 1.872392 1.796221 1.740413 1.518591 1.324833 1.187482 1.469983 1.478955 1.766783 1.689602 1.940658 1.554685 1.236308 1.149297 1.224332 1.956982 1.482296 1.682385 1.361053 1.683986 1.388728 1.762936 1.344035 1.658595 1.660872 1.644146 1.983757 1.849755 2.050568 1.655318 1.811636 1.984529 2.039742 1.677226 1.691467 1.730258 2.176414 2.324039 2.324928 1.747225 2.495195 2.204706 2.228104 2.465752 2.419745 2.098712 2.204201 2.506809 2.431841 3.091346 2.255906 2.013160 2.385068 2.015959 2.334900 2.608144 2.889039 2.627770 2.401020 2.701960 2.552976 2.862876 2.439981 2.927197 2.894871 2.838485 2.829518 2.777298 2.858155 2.735299 2.868822 3.019086 3.054794 2.676159 2.691000 2.678909 2.868105 2.530016 3.024885 2.662255 2.736985 3.917029 3.959488 3.809020 3.090228 4.758596 13.852277 13.919899 13.844742 29.749348 57.408560 57.396398 57.397804 57.393727 57.408294 57.405995 57.392682 57.396268 57.381713 80.092812 80.074045 80.047974 105.852903 495.180187</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.812715336917D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT951.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 22:48:46 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O N N N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.044797 -0.410899 -0.260678 -0.112705 -0.017222 0.487251 -0.226515 -0.207547 -0.388538 -0.347110 -0.286951 -0.209763 -0.210400 -0.240337 0.281886 0.255045 0.282926 0.233175 0.251662 0.236990 0.238632 0.238645 0.367658</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">-10.02303 -9.99674 -9.99554 -9.97836 -9.93429 -9.92997 -9.92811 -9.92734 -9.92690 -7.65026 -5.67471 -5.66511 -5.66175 -1.02499 -0.94765 -0.89634 -0.81232 -0.79726 -0.72072 -0.70116 -0.68139 -0.64670 -0.61912 -0.58826 -0.56615 -0.54616 -0.51504 -0.48385 -0.47382 -0.46000 -0.45320 -0.43455 -0.41401 -0.41161 -0.39677 -0.39215 -0.36117 -0.35339 -0.34089 -0.33036 -0.31719 -0.30377 -0.28677 -0.28053 -0.24980 -0.24299 -0.24101 -0.19744 -0.19529</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="166">0.74104 1.22736 0.97758 1.00885 1.06967 0.84488 1.80778 1.78850 1.79944 0.20995 0.21364 0.21197 0.81146 0.55879 0.69419 0.91555 0.34523 0.76914 1.13236 0.85947 0.94882 0.90448 1.23735 1.17521 1.02593 0.47849 0.36903 0.28647 1.15920 0.83101 0.82965 0.73125 0.99094 0.98828 1.10996 0.13574 0.07893 0.38637 1.15932 0.83090 0.84008 0.70122 0.99939 0.91966 1.12217 0.10561 0.06887 0.37791 1.16010 0.82997 0.91543 0.81569 1.02204 0.88260 0.91102 0.11694 0.08849 0.26968 1.17436 0.81415 0.76501 0.30688 0.78455 0.94526 0.85163 -0.09984 -0.13969 0.11952 1.17449 0.81423 0.77607 0.46900 0.78736 0.91522 0.82218 0.17498 0.02921 0.21451 1.17436 0.81424 0.78294 0.42485 0.87617 0.87554 0.83887 0.08165 0.13494 0.20603 1.17436 0.81409 0.75251 0.54536 0.92135 0.90641 0.79448 0.07487 0.18161 0.21190 1.17438 0.81406 0.75673 0.54140 0.92591 0.90563 0.78405 0.07595 0.13679 0.22586 1.17443 0.81433 0.75758 0.60046 0.78228 0.99157 0.79708 0.10466 0.21912 0.05760 1.17442 0.81415 0.75630 0.52749 0.91120 0.90894 0.78441 0.03149 0.07977 0.22262 1.17442 0.81414 0.75744 0.52838 0.90899 0.91712 0.77744 0.00168 0.12733 0.20149 1.17442 0.81417 0.75705 0.53469 0.93721 0.88782 0.77643 0.14723 0.00894 0.19917 0.50694 0.20842 0.51420 0.23689 0.50875 0.20924 0.50975 0.25332 0.51302 0.23576 0.51495 0.25019 0.51469 0.24899 0.51487 0.24861 0.47104 0.16751</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O N N N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.004984 -0.417614 -0.241324 -0.125131 -0.011954 0.478179 -0.177242 -0.209592 -0.376933 -0.340755 -0.299118 -0.210801 -0.208438 -0.237130 0.284642 0.248913 0.282017 0.236930 0.251215 0.234861 0.236314 0.236521 0.361456</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.59821049e+00 -6.79468367e-01 7.23245747e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0622 -1.7270 1.8383</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7816</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.9296 -87.1743 -91.9906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7540 -7.5529 3.3050</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7686 1.5239 -3.2924 -2.7540 -7.5529 3.3050</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">135.1225 -51.9680 5.1532 38.1995 4.0261 22.5007 15.2544 -12.2714 1.2193 7.2688</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3434.2668 -872.1500 -271.5432 78.6578 -177.6405 61.9044 63.3993 42.4173 54.9726 -699.1149 -663.0904 -186.9695 47.0619 27.5040 3.1556</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">-985.0475511</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.678E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.129E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.3148809,1.1329614,-2.4478423,-2.0475106,-5.6154309,2.457164</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9N3O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5982105 -0.6794684 0.7232457</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.32141173"
                        y3="2.09827495"
                        z3="-0.49960416">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009761 0.000156625 -0.000099562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000070022 0.000097038 -0.000003551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000104442 -0.000308318 -0.000189993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005762 -0.000154418 0.000034678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000095980 -0.000175492 -0.000322418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000133653 -0.000069265 -0.000056595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000052536 -0.000024154 0.000316524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000067253 0.000506036 0.000269523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000101720 0.000069050 -0.000000906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009832 -0.000035647 -0.000028913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000024111 -0.000039221 0.000048679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012238 -0.000076905 -0.000010960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006376 0.000041956 0.000030294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014303 0.000028142 0.000004656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000058092 0.000033861 0.000007638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000046936 -0.000036669 -0.000033281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000035619 0.000020748 0.000006820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000040429 -0.000021855 -0.000034892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000031311 0.000015051 0.000076651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002029 -0.000019731 -0.000014282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002128 0.000025010 0.000018124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000018932 0.000011092 -0.000005673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000017170 -0.000042933 -0.000012562</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.19490579"
                        y3="0.51055076"
                        z3="-1.03502149"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.22916495"
                        y3="-0.41484463"
                        z3="0.30441281"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.41743052"
                        y3="-0.27706408"
                        z3="0.41647353"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.10833827"
                        y3="-1.59501617"
                        z3="0.808942"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.17258792"
                        y3="-0.17781054"
                        z3="0.08220054"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.30326152"
                        y3="0.48478501"
                        z3="0.0821129"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.77636191"
                        y3="-1.63435291"
                        z3="0.73021799"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.95616781"
                        y3="-1.20720947"
                        z3="-0.49397589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75788182"
                        y3="1.0560843"
                        z3="0.4491344"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.80998966"
                        y3="0.20591332"
                        z3="0.31868936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.33903618"
                        y3="-1.00394969"
                        z3="-0.68631139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14002236"
                        y3="1.25085884"
                        z3="0.23938708"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.93521267"
                        y3="0.2253028"
                        z3="-0.32175379"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.17966538"
                        y3="-2.49843845"
                        z3="1.00536675"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.48766401"
                        y3="-2.14412576"
                        z3="-0.8144553"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.13904203"
                        y3="1.84732305"
                        z3="0.87926704"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.89158861"
                        y3="1.09271687"
                        z3="0.97791443"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.45220475"
                        y3="-0.61450609"
                        z3="0.66552879"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.94465608"
                        y3="-1.79880639"
                        z3="-1.13407511"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.59499022"
                        y3="2.20647028"
                        z3="0.51998336"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.00713824"
                        y3="0.38411025"
                        z3="-0.47931234"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.66157526"
                        y3="1.30453675"
                        z3="-1.32621951"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.18079999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9N3OS/c13-7-12-9(14)11(6-10-12)8-4-2-1-3-5-8/h1-6,13H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,9,10,8,11,6,7,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,14.1/rA:23S1ONNN2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s3;s1s3s4;s3s5;s6;s6;s2s4;s9;s10;s12s13;s8;s9;s10;s11;s11;s12;s13;s14;s2;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200643</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9N3OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.32141"
                        y3="2.09828"
                        z3="-0.4996"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.19491"
                        y3="0.51055"
                        z3="-1.03502"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.22917"
                        y3="-0.41485"
                        z3="0.30441"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.41743"
                        y3="-0.27706"
                        z3="0.41647"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.10834"
                        y3="-1.59502"
                        z3="0.80894"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.17259"
                        y3="-0.17781"
                        z3="0.0822"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.30326"
                        y3="0.48479"
                        z3="0.08211"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.77636"
                        y3="-1.63435"
                        z3="0.73022"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.95617"
                        y3="-1.20721"
                        z3="-0.49398"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75788"
                        y3="1.05608"
                        z3="0.44913"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.80999"
                        y3="0.20591"
                        z3="0.31869"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.33904"
                        y3="-1.00395"
                        z3="-0.68631"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14002"
                        y3="1.25086"
                        z3="0.23939"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.93521"
                        y3="0.2253"
                        z3="-0.32175"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.17967"
                        y3="-2.49844"
                        z3="1.00537"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.48766"
                        y3="-2.14413"
                        z3="-0.81446"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.13904"
                        y3="1.84732"
                        z3="0.87927"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.89159"
                        y3="1.09272"
                        z3="0.97791"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.45221"
                        y3="-0.61451"
                        z3="0.66553"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.94466"
                        y3="-1.79881"
                        z3="-1.13408"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.59499"
                        y3="2.20647"
                        z3="0.51998"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.00714"
                        y3="0.38411"
                        z3="-0.47931"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.66158"
                        y3="1.30454"
                        z3="-1.32622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 N 3 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.18079999999992</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/C9H9N3OS/c13-7-12-9(14)11(6-10-12)8-4-2-1-3-5-8/h1-6,13H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,9,10,8,11,6,7,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,14.1/rA:23S1ONNN2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s3;s1s3s4;s3s5;s6;s6;s2s4;s9;s10;s12s13;s8;s9;s10;s11;s11;s12;s13;s14;s2;/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-18179.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=000200643-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200643</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000488 0.000123 0.008228 0.003078</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">-3.211042e-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">940.8353445592</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.321412"
                                 y3="2.098275"
                                 z3="-0.499604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.194906"
                                 y3="0.510551"
                                 z3="-1.035021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.229165"
                                 y3="-0.414845"
                                 z3="0.304413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.417431"
                                 y3="-0.277064"
                                 z3="0.416474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.108338"
                                 y3="-1.595016"
                                 z3="0.808942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.172588"
                                 y3="-0.177811"
                                 z3="0.082201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.303262"
                                 y3="0.484785"
                                 z3="0.082113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.776362"
                                 y3="-1.634353"
                                 z3="0.730218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.956168"
                                 y3="-1.207209"
                                 z3="-0.493976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.757882"
                                 y3="1.056084"
                                 z3="0.449134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.80999"
                                 y3="0.205913"
                                 z3="0.318689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.339036"
                                 y3="-1.00395"
                                 z3="-0.686311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.140022"
                                 y3="1.250859"
                                 z3="0.239387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.935213"
                                 y3="0.225303"
                                 z3="-0.321754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.179665"
                                 y3="-2.498438"
                                 z3="1.005367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.487664"
                                 y3="-2.144126"
                                 z3="-0.814455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.139042"
                                 y3="1.847323"
                                 z3="0.879267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.891589"
                                 y3="1.092717"
                                 z3="0.977914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.452205"
                                 y3="-0.614506"
                                 z3="0.665529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.944656"
                                 y3="-1.798806"
                                 z3="-1.134075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.59499"
                                 y3="2.20647"
                                 z3="0.519983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.007138"
                                 y3="0.38411"
                                 z3="-0.479312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.661575"
                                 y3="1.304537"
                                 z3="-1.32622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.18079999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9N3OS/c13-7-12-9(14)11(6-10-12)8-4-2-1-3-5-8/h1-6,13H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,9,10,8,11,6,7,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,14.1/rA:23S1ONNN2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s3;s1s3s4;s3s5;s6;s6;s2s4;s9;s10;s12s13;s8;s9;s10;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.326335 0.000000 2.855734 4.286904 0.000000 2.771767 2.426230 2.195461 0.000000 3.996491 3.491043 2.275663 1.409456 0.000000 3.426237 5.525579 1.438914 3.606914 3.647067 0.000000 1.715248 3.100041 1.418603 1.390534 2.345634 2.562980 0.000000 3.967626 4.404898 1.402831 2.152621 1.334880 2.517905 2.277808 0.000000 4.654974 6.409301 2.457834 4.563163 4.285814 1.416205 3.717339 3.024537 0.000000 3.386490 6.159221 2.476476 4.383103 4.701643 1.414110 3.135553 3.706731 2.459933 0.000000 3.231665 1.439964 3.634261 1.477176 2.525730 5.002925 2.533263 3.571951 5.992155 5.633916 0.000000 5.601646 7.692567 3.749752 5.906049 5.679703 2.442665 4.935356 4.397779 1.410897 2.834259 7.319998 0.000000 4.600936 7.481533 3.759018 5.766385 5.997389 2.436514 4.511583 4.889113 2.825142 1.411468 7.028575 2.445544 0.000000 5.583168 8.166330 4.259568 6.415095 6.412218 2.820953 5.260424 5.173384 2.449157 2.454636 7.771661 1.413999 1.413850 0.000000 4.969738 5.416582 2.198897 3.207631 2.138816 2.840094 3.318808 1.085540 2.911543 4.086332 4.578679 4.180493 5.065992 5.110013 0.000000 5.097843 6.275951 2.681377 4.500097 3.983487 2.183955 3.937547 2.787776 1.095453 3.451234 5.905238 2.178073 3.920050 3.442012 2.493446 0.000000 2.831624 5.822582 2.705522 4.168417 4.732877 2.176605 2.908060 3.976563 3.447268 1.092720 5.244177 3.926928 2.183835 3.448474 4.543185 4.349931 0.000000 3.130498 2.117268 4.017424 2.089176 3.229929 5.297399 2.805615 4.147638 6.453866 5.674282 1.107997 7.710227 7.072057 7.981251 5.164836 6.528867 5.087869 0.000000 4.303322 2.055195 4.243152 2.077547 2.544736 5.671796 3.385950 3.815245 6.539342 6.434507 1.098101 7.917233 7.829629 8.486978 4.681804 6.309686 6.112964 1.823865 0.000000 6.581889 8.461407 4.626595 6.722801 6.360470 3.433848 5.851029 5.078449 2.171128 3.929240 8.140268 1.095018 3.440100 2.181048 4.698587 2.501642 5.021879 8.615575 8.668819 0.000000 5.022178 8.122602 4.641328 6.505987 6.860229 3.427022 5.210451 5.822786 3.920084 2.168726 7.673101 3.439107 1.094953 2.179288 6.051428 5.014901 2.507938 7.582810 8.528566 4.347460 0.000000 6.556624 9.219675 5.354570 7.507583 7.497102 3.915971 6.336125 6.243879 3.441065 3.445464 8.854959 2.179937 2.180345 1.095019 6.116885 4.346377 4.353033 9.045052 9.580557 2.514499 2.512717 0.000000 2.605701 0.999826 4.170932 2.662018 3.921590 5.248822 2.866537 4.603310 6.209713 5.708251 1.983615 7.399132 6.979665 7.738533 5.658853 6.218508 5.310811 2.325254 2.876610 8.217202 7.541862 8.758483 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9N3OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.150053"
                                 y3="1.943821"
                                 z3="0.144494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.929086"
                                 y3="0.339522"
                                 z3="1.020682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.059787"
                                 y3="-0.616394"
                                 z3="-0.225374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.134066"
                                 y3="-0.607422"
                                 z3="-0.308901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.762501"
                                 y3="-1.95768"
                                 z3="-0.46799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.450358"
                                 y3="-0.275594"
                                 z3="-0.081695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.05635"
                                 y3="0.255173"
                                 z3="-0.141441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.429289"
                                 y3="-1.917504"
                                 z3="-0.414719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.294613"
                                 y3="-1.146122"
                                 z3="0.649777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.965348"
                                 y3="0.899845"
                                 z3="-0.675693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.548316"
                                 y3="-0.183037"
                                 z3="-0.265957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.667654"
                                 y3="-0.84477"
                                 z3="0.770508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.338354"
                                 y3="1.195937"
                                 z3="-0.536307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.193787"
                                 y3="0.327061"
                                 z3="0.179418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.207536"
                                 y3="-2.786797"
                                 z3="-0.545791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.880127"
                                 y3="-2.032343"
                                 z3="1.142555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.300078"
                                 y3="1.570443"
                                 z3="-1.225011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.685387"
                                 y3="0.566657"
                                 z3="-1.070214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.151897"
                                 y3="-1.08247"
                                 z3="-0.446328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.320165"
                                 y3="-1.516414"
                                 z3="1.338124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.738923"
                                 y3="2.106997"
                                 z3="-0.992854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.258151"
                                 y3="0.563397"
                                 z3="0.281113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.433653"
                                 y3="1.197743"
                                 z3="1.153559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.18079999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9N3OS/c13-7-12-9(14)11(6-10-12)8-4-2-1-3-5-8/h1-6,13H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,9,10,8,11,6,7,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.2,14.1/rA:23S1ONNN2C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s3;s1s3s4;s3s5;s6;s6;s2s4;s9;s10;s12s13;s8;s9;s10;s11;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3811999 0.3691968 0.3113348</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= 5671 NPrTT= 28761 LenC2= 5171 LenP2D= 17442.</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= 166 RedAO= T EigKep= 9.75D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">-984.868733364570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-984.809513163817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059220200754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.000176303379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190663139562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.009667503210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009491199831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.044921283642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035253780432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047403081132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002481797491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047460262012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057180879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047489576843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029314831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047498563653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008986810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047552135117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053571464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047551596750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000538367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047552344009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000747259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047552401529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047552438239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047552440567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047552440742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047552440740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.047552440739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-985.047552441</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">9.812715085161e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.195242442099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.288088036583e+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=98502767.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103528 IEndB=      103528 NGot=   402653184 MDV=   306479066</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479066 LenY=   306451069</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=  13861 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652784 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=98406238.</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= 13861 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 3.64D+02 9.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 1.08D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 1.15D+00 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 6.44D-04 2.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 1.31D-07 3.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 1.20D-11 3.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 1.90D-15 7.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 347 with 72 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 135.22 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">189.847 -1.786 141.941 -5.201 -6.754 73.876</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">327.423 -10.968 330.916 -13.841 -17.819 128.885</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">PT935.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 22:56:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-88.04866 -18.76785 -14.09867 -14.09446 -14.06498 -10.02304 -9.99675 -9.99554 -9.97835 -9.93428 -9.92996 -9.92810 -9.92734 -9.92690 -7.65028 -5.67473 -5.66512 -5.66177 -1.02499 -0.94766 -0.89634 -0.81233 -0.79726 -0.72071 -0.70115 -0.68139 -0.64670 -0.61912 -0.58826 -0.56615 -0.54616 -0.51503 -0.48385 -0.47383 -0.46000 -0.45320 -0.43455 -0.41400 -0.41160 -0.39676 -0.39215 -0.36116 -0.35339 -0.34088 -0.33036 -0.31719 -0.30377 -0.28678 -0.28053 -0.24979 -0.24298 -0.24101 -0.19745 -0.19530</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.07649 -0.05988 -0.05740 -0.03312 0.04081 0.05442 0.06405 0.07302 0.07745 0.10189 0.10744 0.11317 0.11774 0.12544 0.12983 0.14130 0.15410 0.15665 0.16591 0.17806 0.19240 0.20359 0.22287 0.23131 0.23671 0.24936 0.25658 0.26584 0.27358 0.29144 0.29914 0.30038 0.31485 0.32068 0.32256 0.33868 0.35108 0.35404 0.35766 0.36952 0.37754 0.38276 0.38694 0.40267 0.41670 0.41796 0.42894 0.44787 0.45968 0.46947 0.47938 0.51899 0.53522 0.54971 0.56354 0.58319 0.59188 0.60613 0.61058 0.61360 0.62680 0.63913 0.65398 0.67333 0.68314 0.71246 0.74543 0.79361 0.81091 0.83177 0.84062 0.85929 0.88782 0.89268 0.91668 0.93065 0.94831 0.96141 0.97460 1.01803 1.02666 1.04936 1.09541 1.10695 1.12767 1.15516 1.18861 1.23314 1.28997 1.29855 1.39066 1.44223 1.47616 1.62316 5.14369 5.19269 5.22497 7.43077 22.26398 22.39604 22.44162 22.46475 22.51292 22.53482 22.60890 22.65122 22.74830 31.40590 31.45536 31.47088 41.47297 191.67633</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O N N N C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.005192 -0.417582 -0.241376 -0.125127 -0.011923 0.478381 -0.177452 -0.209713 -0.377016 -0.340815 -0.299196 -0.210778 -0.208433 -0.237155 0.284691 0.248939 0.282032 0.236917 0.251248 0.234859 0.236318 0.236535 0.361456</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 O N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.005192 -0.056126 -0.241376 -0.125127 -0.011923 0.478381 -0.177452 0.074978 -0.128077 -0.058783 0.188968 0.024081 0.027885 -0.000620</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.62059752e+00 -7.18986639e-01 -6.28206876e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.89847148e+02 -1.78626228e+00 1.41940707e+02 -5.20103762e+00 -6.75405255e+00 7.38758424e+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">-12.3499 -0.0029 0.0006 0.0007 2.2787 6.2999 50.0007 52.5974 82.5917</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">49.9723 52.5779 82.5597 114.1494 143.7964 202.0618 221.3855 263.3747 303.0164 356.1366 406.8811 428.8365 470.0609 512.7446 559.4177 570.3206 610.0814 623.6450 646.2265 674.1283 696.0679 751.2291 769.3934 794.8476 838.8154 917.5097 924.5790 959.1405 971.9039 986.9836 989.0821 997.0371 1023.5241 1045.5547 1083.0833 1105.9840 1151.3000 1176.3336 1190.4001 1221.8158 1230.2621 1281.8786 1317.3576 1336.3061 1348.2996 1373.0959 1387.5939 1416.6257 1443.9288 1449.8361 1480.1459 1491.4186 1598.1952 1611.4273 2996.7046 3135.0277 3138.7784 3143.3654 3155.4220 3169.5652 3182.6242 3261.6226 3412.0048</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">4.4357 6.9636 5.5802 3.9067 6.7124 6.9018 5.3091 3.3100 6.4766 6.2143 2.8601 6.3561 3.9115 4.8451 3.4445 1.3743 6.2087 7.4735 4.9746 5.9794 1.9679 4.9071 1.8348 1.3864 1.2476 1.4200 3.3947 3.7753 1.3865 5.8562 5.3814 1.3664 2.5633 2.1088 1.6689 3.0036 3.9469 1.0516 1.1183 1.8774 1.5897 4.8820 1.4333 1.7586 3.2927 1.6141 7.2736 1.4120 1.1813 2.1319 4.1058 3.0044 6.6009 6.0932 1.0672 1.0856 1.0977 1.0891 1.0942 1.0983 1.0982 1.1000 1.0652</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0065 0.0113 0.0224 0.0300 0.0818 0.1660 0.1533 0.1353 0.3504 0.4644 0.2790 0.6887 0.5092 0.7505 0.6351 0.2634 1.3615 1.7126 1.2240 1.6010 0.5618 1.6316 0.6399 0.5161 0.5172 0.7043 1.7098 2.0463 0.7716 3.3612 3.1018 0.8003 1.5822 1.3582 1.1535 2.1647 3.0823 0.8574 0.9336 1.6513 1.4176 4.7265 1.4656 1.8503 3.5267 1.7930 8.2514 1.6695 1.4511 2.6404 5.2998 3.9373 9.9337 9.3222 5.6466 6.2867 6.3717 6.3405 6.4186 6.5011 6.5540 6.8947 7.3067</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.1504 1.3232 2.8152 6.1941 0.5224 0.8809 7.0529 3.5813 1.5754 0.7080 0.4140 8.7910 10.0182 9.1982 18.8489 202.8925 1.8014 2.7919 3.4643 6.4189 45.4382 107.9338 67.3486 13.7646 1.6143 3.1160 8.8773 35.8597 2.1523 127.5229 3.3406 0.1413 4.1533 7.1921 7.8016 11.5487 61.5647 0.2029 0.1380 73.7182 125.4713 37.6849 34.8230 87.3448 11.8313 79.7826 15.7422 37.2902 14.4398 14.1130 6.6350 132.7762 5.9953 19.8985 42.4650 1.7300 5.5260 5.0430 21.7042 16.7377 3.9557 2.0852 46.3225</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.06 0.02 -0.09 0.06 0.08 -0.09 -0.01 0.01 0.07 -0.01 -0.02 0.06 -0.02 -0.02 0.12 -0.01 0.01 0.04 0.00 0.00 0.02 -0.02 0.00 0.12 -0.07 -0.11 -0.16 0.02 0.11 0.20 0.00 -0.03 -0.03 -0.08 -0.13 -0.21 0.02 0.09 0.16 -0.04 -0.03 -0.05 -0.02 -0.01 0.15 -0.12 -0.20 -0.28 0.06 0.20 0.36 -0.02 -0.10 -0.10 -0.02 -0.05 0.02 -0.12 -0.23 -0.38 0.05 0.17 0.29 -0.05 -0.05 -0.08 0.07 0.09 -0.14 0.00 -0.02 0.22 0.21 0.03 -0.29 -0.01 -0.01 0.17 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.01 0.01 0.09 -0.01 0.00 0.13 -0.02 0.00 0.11 -0.06 0.05 0.08 0.02 -0.04 -0.04 -0.02 0.03 -0.22 -0.08 0.04 -0.07 0.01 -0.06 -0.20 -0.05 -0.02 -0.21 -0.02 0.00 0.13 -0.09 0.09 0.18 0.06 -0.08 -0.04 -0.17 0.04 -0.24 -0.03 0.04 -0.33 -0.12 0.07 -0.07 0.03 -0.10 -0.30 -0.06 -0.03 -0.33 0.21 0.01 -0.18 -0.08 -0.10 0.08 -0.09 0.35 -0.10 0.00 -0.10 -0.06 0.01 -0.07 0.07 0.03 -0.07 -0.01 0.01 -0.07 -0.07 -0.01 -0.10 0.03 0.03 -0.09 -0.08 -0.03 -0.03 -0.07 0.08 -0.02 -0.03 0.00 -0.01 0.03 0.00 0.09 0.01 0.11 0.10 0.05 0.08 0.16 0.08 0.05 -0.10 -0.14 -0.08 -0.08 -0.11 0.10 -0.07 -0.05 0.02 -0.23 -0.17 0.04 -0.04 0.29 -0.03 0.13 0.02 0.17 0.15 0.09 0.11 0.26 0.16 -0.23 0.31 -0.32 0.14 0.01 0.03 -0.05 0.15 -0.03 -0.01 0.09 -0.03 -0.01 -0.06 0.05 -0.09 -0.02 -0.06 0.00 0.09 0.02 0.05 0.01 0.04 -0.09 0.07 -0.11 0.06 0.05 0.05 -0.08 0.04 0.00 0.04 -0.16 0.08 0.03 -0.06 0.03 -0.11 -0.08 -0.04 -0.06 -0.13 -0.04 -0.15 0.12 -0.19 0.13 0.11 0.08 -0.12 0.08 -0.01 0.19 -0.40 -0.12 -0.03 -0.27 0.37 0.08 -0.09 0.04 -0.18 -0.12 -0.07 -0.08 -0.23 -0.08 -0.09 0.18 -0.27 -0.06 0.02 0.01 0.34 -0.05 -0.06 -0.03 0.04 -0.19 -0.01 -0.01 0.28 -0.01 0.00 0.19 -0.04 0.01 -0.20 -0.02 0.02 0.04 -0.02 0.03 -0.08 0.03 -0.01 -0.14 -0.12 0.00 -0.15 0.01 -0.05 0.04 0.05 -0.02 0.05 -0.11 0.00 0.03 -0.02 0.01 0.15 -0.01 0.04 -0.20 0.09 -0.01 -0.20 -0.19 0.02 -0.21 -0.12 -0.07 0.00 -0.06 -0.08 -0.08 0.12 -0.03 0.12 -0.17 0.01 0.10 0.00 0.03 0.32 0.43 -0.03 0.06 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