<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289314</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.44673"
                        y3="0.45842"
                        z3="-0.11267"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.80679"
                        y3="0.45444"
                        z3="1.42488"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.02836"
                        y3="-0.75312"
                        z3="-0.59958"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.84548"
                        y3="1.76156"
                        z3="-0.54824"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.09397"
                        y3="-3.28629"
                        z3="0.01006"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.08878"
                        y3="-2.46725"
                        z3="0.02024"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.04632"
                        y3="2.36736"
                        z3="0.01633"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.49023"
                        y3="0.11725"
                        z3="0.01378"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.86249"
                        y3="-2.34414"
                        z3="0.0042"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0975"
                        y3="0.19639"
                        z3="-0.01567"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.73466"
                        y3="0.33622"
                        z3="-0.07105"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.30258"
                        y3="-0.99656"
                        z3="-0.02119"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.10794"
                        y3="-0.8970"
                        z3="-0.05193"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.4224"
                        y3="1.44828"
                        z3="-0.04266"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.95334"
                        y3="1.51642"
                        z3="-0.07004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.42172"
                        y3="1.22062"
                        z3="0.0280"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.84565"
                        y3="0.76961"
                        z3="0.05803"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.69872"
                        y3="-1.8332"
                        z3="-0.06624"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.0133"
                        y3="2.37815"
                        z3="-0.04279"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.45395"
                        y3="2.49625"
                        z3="-0.09878"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.90339"
                        y3="-0.85033"
                        z3="0.02657"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.12299"
                        y3="0.1676"
                        z3="-0.8220"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.52225"
                        y3="1.64386"
                        z3="0.06921"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.08743"
                        y3="0.17237"
                        z3="0.95164"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <formula concise="C8H7FN2O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.15940319999987</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/C8H7FN2O5S/c1-5(12)10-7-3-2-6(17(9,15)16)4-8(7)11(13)14/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,13,16,11,10,12,2,8,9,7,5,6,3,4,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24SFO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;;;s5s6;s8;s1;s9s10;s11s12;s10;s11s14;s7s8;s16;s13;s14;s15;s8;s17;s17;s17;/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-8006.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=000289314.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000289314</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 1 1 5 6 7 8 8 8 9 10 10 11 11 12 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 4 11 9 9 16 10 16 21 12 12 14 13 15 13 18 15 19 20 17 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.5792 1.4294 1.4307 1.7169 1.2158 1.2326 1.2067 1.3953 1.4441 1.0522 1.4595 1.4335 1.4226 1.3835 1.4154 1.4144 1.1071 1.3777 1.1017 1.1007 1.4939 1.1017 1.1055 1.1017</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="39">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">2 2 2 3 3 4 10 10 16 5 5 6 8 8 12 1 1 13 9 9 10 11 11 12 10 10 15 11 11 14 7 7 8 16 16 16 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">3 4 11 4 11 11 16 21 21 6 12 12 12 14 14 13 15 15 10 13 13 12 18 18 15 19 19 14 20 20 8 17 17 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">103.6947 103.6016 101.7463 123.7036 110.7135 110.4952 126.9226 116.3835 116.6939 123.4638 118.2337 118.3024 120.4221 121.6018 117.976 121.0308 119.4149 119.5512 123.7499 116.6131 119.6369 120.9859 120.7893 118.224 121.1841 119.2233 119.5926 120.6643 119.419 119.9152 121.6919 125.7048 112.6033 112.8826 110.169 112.9013 106.6258 107.2444 106.6294</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 3 3 4 4 16 16 21 21 10 10 21 21 5 5 6 6 8 8 14 14 8 8 12 12 1 1 15 15 1 1 13 13 9 9 10 10 10 10 19 19 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">11 11 11 11 11 11 10 10 10 10 16 16 16 16 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">13 15 13 15 13 15 12 14 12 14 7 17 7 17 10 13 10 13 9 13 9 13 15 19 15 19 12 18 12 18 14 20 14 20 11 18 11 18 11 20 11 20 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-88.8147 91.8337 20.8885 -158.463 161.6642 -17.6874 179.7489 -0.3293 -0.2768 179.645 -0.0895 179.9239 179.9363 -0.0504 -179.2901 0.6722 0.6212 -179.4164 -0.0733 179.9655 -179.9979 0.0409 179.922 -0.1506 -0.1543 179.7731 -179.8324 -0.1887 -0.4817 179.162 179.7278 0.1688 0.3665 -179.1925 -179.6847 0.6627 0.2793 -179.3734 -0.0461 179.5107 -179.9733 -0.4165 119.021 -0.0489 -119.1356 -60.993 179.9371 60.8504</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 37505 LenC2= 6293 LenP2D= 20753.</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= 192 RedAO= T EigKep= 3.49D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 17 out of a maximum of 121</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00086 0.00846 0.00999 0.01109 0.01467 0.01555 0.01738 0.01800 0.01841 0.01986 0.02069 0.02118 0.02151 0.02207 0.03035 0.04322 0.07301 0.07523 0.09671 0.09952 0.12420 0.13789 0.15555 0.15995 0.15998 0.16059 0.16213 0.16321 0.16783 0.21200 0.22692 0.23592 0.23862 0.24466 0.24784 0.24992 0.25005 0.25080 0.25277 0.26259 0.28509 0.29256 0.32280 0.33064 0.33087 0.33491 0.33509 0.33586 0.34153 0.36438 0.37207 0.37860 0.39952 0.41637 0.42643 0.44105 0.46540 0.47506 0.50791 0.64173 0.81067 0.92502 0.94795 1.00703 1.04319 1.05658</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.25573857D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068523 0.00000076</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">3.51089 3.03278 3.03313 3.52094 2.42487 2.47515 2.38114 2.63518 2.67848 1.96064 2.79103 2.72975 2.70793 2.62996 2.66568 2.67006 2.06864 2.64382 2.06249 2.06846 2.87378 2.08892 2.07650 2.08887 1.85990 1.84464 1.69528 2.14974 1.92943 1.92488 2.24204 1.97720 2.06395 2.13512 2.07459 2.07348 2.10618 2.12637 2.05063 2.06252 2.06864 2.15202 2.14589 2.01642 2.12086 2.05653 2.13933 2.08729 2.11608 2.05803 2.10907 2.07017 2.10767 2.10528 2.15484 2.15667 1.97167 1.93845 1.90032 1.93866 1.90289 1.87996 1.90298 -1.66859 1.47335 0.26378 -2.87747 2.70025 -0.44099 -3.13780 -0.00177 0.00539 3.14142 0.00060 -3.13803 3.14053 0.00189 3.13402 -0.01292 -0.00724 3.12900 0.00178 -3.13416 -3.13448 0.01277 3.13711 0.00068 -0.00988 3.13687 -3.13199 -0.00087 0.00923 3.14035 3.13469 0.00579 -0.00653 -3.13543 3.13446 0.00302 -0.01240 3.13935 0.00683 3.13575 -3.14007 -0.01115 2.09341 -0.00209 -2.09783 -1.05115 3.13653 1.04080</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">-0.00026 0.00044 0.00041 0.00009 -0.00028 -0.00020 -0.00004 0.00003 0.00009 -0.00024 -0.00022 0.00017 0.00001 0.00000 0.00015 0.00005 -0.00007 0.00010 -0.00010 -0.00005 -0.00007 0.00006 0.00001 0.00004 0.00003 0.00003 -0.00003 0.00003 -0.00002 -0.00005 0.00014 -0.00016 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00005 0.00007 0.00000 -0.00002 0.00002 0.00011 0.00000 -0.00011 0.00007 -0.00001 -0.00005 0.00000 -0.00006 0.00006 -0.00005 0.00001 0.00005 0.00008 0.00001 -0.00010 0.00004 0.00003 -0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00005 -0.00007 0.00007 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00007 0.00008 0.00006 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="111">-0.00079 0.00028 0.00029 0.00074 -0.00019 -0.00020 -0.00003 0.00018 -0.00001 -0.00020 -0.00040 0.00026 0.00003 -0.00010 0.00000 0.00035 -0.00019 0.00018 -0.00016 -0.00008 -0.00024 0.00006 0.00008 0.00005 -0.00024 0.00010 -0.00005 0.00029 -0.00004 -0.00013 0.00020 -0.00030 0.00010 -0.00037 0.00045 -0.00008 -0.00018 -0.00011 0.00029 -0.00018 -0.00022 0.00040 0.00010 0.00028 -0.00038 -0.00003 0.00009 -0.00007 -0.00001 -0.00011 0.00012 -0.00029 0.00011 0.00018 0.00007 -0.00007 -0.00001 0.00022 0.00006 0.00009 -0.00014 -0.00013 -0.00012 0.00209 0.00213 0.00179 0.00183 0.00204 0.00207 0.00035 -0.00030 0.00013 -0.00052 0.00139 -0.00145 0.00162 -0.00122 0.00005 0.00035 0.00010 0.00040 -0.00015 -0.00047 0.00047 0.00015 0.00035 0.00033 -0.00028 -0.00030 -0.00003 -0.00027 -0.00007 -0.00031 -0.00009 0.00005 -0.00005 0.00009 -0.00028 -0.00004 0.00002 0.00025 0.00023 0.00009 0.00025 0.00011 -0.00138 -0.00138 -0.00133 0.00147 0.00146 0.00151</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">-0.00025 0.00027 0.00024 0.00031 -0.00008 0.00000 0.00001 -0.00013 0.00008 -0.00020 -0.00042 -0.00001 -0.00009 -0.00005 0.00019 -0.00014 0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00005 0.00005 0.00037 -0.00004 -0.00006 -0.00011 -0.00009 -0.00002 0.00007 -0.00032 0.00025 0.00048 -0.00040 -0.00008 0.00002 -0.00016 0.00015 0.00001 0.00000 -0.00001 0.00023 -0.00013 -0.00011 0.00009 0.00001 -0.00010 -0.00004 -0.00020 0.00024 -0.00007 0.00001 0.00006 0.00007 0.00011 -0.00017 -0.00009 0.00012 -0.00007 0.00007 -0.00013 0.00010 -0.00247 -0.00275 -0.00212 -0.00240 -0.00240 -0.00267 -0.00058 0.00042 -0.00055 0.00045 0.00012 -0.00022 0.00008 -0.00025 -0.00008 -0.00054 -0.00012 -0.00058 0.00021 0.00070 -0.00075 -0.00026 -0.00062 -0.00057 0.00035 0.00039 -0.00015 0.00000 0.00014 0.00029 0.00024 0.00024 -0.00005 -0.00005 0.00047 0.00033 0.00002 -0.00013 -0.00021 -0.00021 -0.00025 -0.00026 -0.00028 -0.00039 -0.00055 0.00006 -0.00006 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">-0.00104 0.00054 0.00053 0.00104 -0.00028 -0.00020 -0.00002 0.00006 0.00007 -0.00040 -0.00081 0.00026 -0.00006 -0.00014 0.00019 0.00021 -0.00013 0.00019 -0.00016 -0.00011 -0.00025 0.00012 0.00003 0.00009 0.00012 0.00005 -0.00010 0.00017 -0.00013 -0.00015 0.00027 -0.00062 0.00035 0.00011 0.00005 -0.00015 -0.00016 -0.00027 0.00044 -0.00017 -0.00022 0.00039 0.00033 0.00015 -0.00048 0.00006 0.00010 -0.00017 -0.00005 -0.00031 0.00036 -0.00036 0.00012 0.00024 0.00014 0.00004 -0.00018 0.00013 0.00018 0.00002 -0.00007 -0.00026 -0.00002 -0.00038 -0.00062 -0.00033 -0.00057 -0.00036 -0.00060 -0.00023 0.00012 -0.00042 -0.00006 0.00150 -0.00167 0.00170 -0.00148 -0.00003 -0.00020 -0.00001 -0.00018 0.00006 0.00023 -0.00028 -0.00010 -0.00027 -0.00025 0.00007 0.00009 -0.00018 -0.00027 0.00008 -0.00002 0.00015 0.00029 -0.00010 0.00004 0.00020 0.00029 0.00004 0.00013 0.00002 -0.00012 0.00000 -0.00014 -0.00165 -0.00177 -0.00188 0.00152 0.00140 0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">3.50985 3.03332 3.03366 3.52199 2.42459 2.47495 2.38112 2.63523 2.67855 1.96023 2.79021 2.73001 2.70787 2.62981 2.66586 2.67027 2.06851 2.64401 2.06233 2.06836 2.87353 2.08904 2.07654 2.08896 1.86003 1.84470 1.69517 2.14992 1.92930 1.92474 2.24231 1.97658 2.06430 2.13522 2.07464 2.07333 2.10602 2.12609 2.05106 2.06236 2.06842 2.15241 2.14622 2.01657 2.12038 2.05659 2.13943 2.08712 2.11603 2.05772 2.10943 2.06981 2.10779 2.10551 2.15498 2.15671 1.97149 1.93858 1.90050 1.93868 1.90283 1.87970 1.90296 -1.66898 1.47273 0.26345 -2.87803 2.69990 -0.44159 -3.13803 -0.00165 0.00498 3.14135 0.00210 -3.13970 -3.14096 0.00042 3.13399 -0.01312 -0.00725 3.12882 0.00183 -3.13392 -3.13476 0.01267 3.13684 0.00043 -0.00981 3.13696 -3.13217 -0.00114 0.00931 3.14033 3.13484 0.00609 -0.00663 -3.13539 3.13466 0.00331 -0.01236 3.13947 0.00685 3.13563 -3.14007 -0.01130 2.09176 -0.00387 -2.09972 -1.04962 3.13794 1.04209</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">0.000435 0.000092 0.002748 0.000685</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.076934e-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 1 1 1 5 6 7 8 8 8 9 10 10 11 11 12 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 4 11 9 9 16 10 16 21 12 12 14 13 15 13 18 15 19 20 17 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8579 1.6049 1.6051 1.8632 1.2832 1.3098 1.26 1.3945 1.4174 1.0375 1.4769 1.4445 1.433 1.3917 1.4106 1.4129 1.0947 1.399 1.0914 1.0946 1.5207 1.1054 1.0988 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">2 2 2 3 3 4 10 10 16 5 5 6 8 8 12 1 1 13 9 9 10 11 11 12 10 10 15 11 11 14 7 7 8 16 16 16 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">3 4 11 4 11 11 16 21 21 6 12 12 12 14 14 13 15 15 10 13 13 12 18 18 15 19 19 14 20 20 8 17 17 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">106.5647 105.6901 97.1322 123.1713 110.5484 110.2877 128.4593 113.285 118.2557 122.3331 118.8651 118.8018 120.6752 121.8318 117.4923 118.1739 118.5243 123.3018 122.9505 115.5323 121.5165 117.8303 122.5743 119.5927 121.2422 117.9164 120.8407 118.6119 120.7606 120.6234 123.4634 123.5679 112.9685 111.065 108.8801 111.0769 109.0277 107.7138 109.0326</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">2 2 3 3 4 4 16 16 21 21 10 10 21 21 5 5 6 6 8 8 14 14 8 8 12 12 1 1 15 15 1 1 13 13 9 9 10 10 10 10 19 19 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">11 11 11 11 11 11 10 10 10 10 16 16 16 16 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">13 15 13 15 13 15 12 14 12 14 7 17 7 17 10 13 10 13 9 13 9 13 15 19 15 19 12 18 12 18 14 20 14 20 11 18 11 18 11 20 11 20 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-95.6034 84.4167 15.1133 -164.8666 154.7131 -25.2668 -179.7826 -0.1017 0.309 179.99 0.0344 -179.796 -180.0611 0.1085 179.5659 -0.7405 -0.4148 179.2787 0.1017 -179.5739 -179.5927 0.7317 179.7431 0.0387 -0.5662 179.7294 -179.4499 -0.05 0.529 179.9289 179.6046 0.3319 -0.3742 -179.6469 179.5915 0.173 -0.7102 179.8713 0.3914 179.6652 -179.9128 -0.639 119.9436 -0.12 -120.197 -60.2262 179.7102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</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="3.446726"
                                 y3="0.458416"
                                 z3="-0.112672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.806787"
                                 y3="0.454437"
                                 z3="1.424882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.028364"
                                 y3="-0.753118"
                                 z3="-0.599578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.845482"
                                 y3="1.76156"
                                 z3="-0.54824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.093972"
                                 y3="-3.286286"
                                 z3="0.010062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.088779"
                                 y3="-2.46725"
                                 z3="0.020239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.046324"
                                 y3="2.367364"
                                 z3="0.016327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.490227"
                                 y3="0.117245"
                                 z3="0.013781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.862485"
                                 y3="-2.344144"
                                 z3="0.004199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.097495"
                                 y3="0.196394"
                                 z3="-0.015668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.734661"
                                 y3="0.336224"
                                 z3="-0.071046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.302581"
                                 y3="-0.996562"
                                 z3="-0.021188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.107945"
                                 y3="-0.896995"
                                 z3="-0.051931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.422396"
                                 y3="1.448279"
                                 z3="-0.04266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.953342"
                                 y3="1.516418"
                                 z3="-0.070039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.421723"
                                 y3="1.220616"
                                 z3="0.027996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.845646"
                                 y3="0.769605"
                                 z3="0.058026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.69872"
                                 y3="-1.833199"
                                 z3="-0.066236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.013297"
                                 y3="2.378147"
                                 z3="-0.04279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.453953"
                                 y3="2.496249"
                                 z3="-0.098777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.90339"
                                 y3="-0.850329"
                                 z3="0.02657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.12299"
                                 y3="0.167601"
                                 z3="-0.822001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.522246"
                                 y3="1.643858"
                                 z3="0.069208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.087426"
                                 y3="0.17237"
                                 z3="0.951639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H7FN2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15940319999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7FN2O5S/c1-5(12)10-7-3-2-6(17(9,15)16)4-8(7)11(13)14/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,13,16,11,10,12,2,8,9,7,5,6,3,4,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24SFO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;;;s5s6;s8;s1;s9s10;s11s12;s10;s11s14;s7s8;s16;s13;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7471167 0.2417150 0.1896634</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.79137 -18.79037 -14.26052 -14.07933 -10.05522 -10.02905 -10.01118 -9.98292 -9.98176 -9.97360 -9.95611 -9.93485 -7.98840 -6.00744 -6.00631 -6.00307 -1.21738 -1.20961 -1.09086 -1.03854 -1.03265 -1.02427 -0.91457 -0.85779 -0.80309 -0.76782 -0.72529 -0.69523 -0.67099 -0.62022 -0.59287 -0.57396 -0.56069 -0.53996 -0.52984 -0.51363 -0.50121 -0.49361 -0.47941 -0.46449 -0.45438 -0.44786 -0.43657 -0.43478 -0.41159 -0.40320 -0.39246 -0.39022 -0.38458 -0.37689 -0.37226 -0.34976 -0.33263 -0.31456 -0.31110 -0.30389 -0.29865 -0.29621 -0.29222 -0.28137 -0.25851 -0.25476</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.15940 -0.11807 -0.08011 -0.06130 -0.02770 0.00034 0.03638 0.04623 0.06055 0.06566 0.06770 0.07539 0.10116 0.10302 0.11980 0.12999 0.14129 0.15047 0.15442 0.15830 0.17795 0.19551 0.20986 0.21239 0.22546 0.22949 0.23697 0.24464 0.25960 0.26256 0.27615 0.28060 0.29414 0.31052 0.31333 0.32000 0.33351 0.34102 0.35186 0.35492 0.36222 0.37196 0.37466 0.38709 0.39750 0.43179 0.44946 0.46054 0.46809 0.48892 0.50521 0.50924 0.51486 0.53366 0.55276 0.55671 0.56521 0.57209 0.58622 0.59564 0.60357 0.63170 0.64146 0.64999 0.66890 0.66995 0.67681 0.70168 0.72785 0.73725 0.75487 0.77510 0.79288 0.80865 0.81766 0.84054 0.87161 0.88339 0.89190 0.89526 0.90580 0.92522 0.93854 0.96249 1.00162 1.01760 1.02327 1.03631 1.06631 1.08881 1.10107 1.16868 1.24075 1.24710 1.30437 1.32829 1.37152 1.42599 1.47512 1.53323 1.56748 1.64197 1.77769 1.84438 4.96695 5.02264 5.13207 7.26759 22.22566 22.37069 22.51551 22.53446 22.58810 22.61041 22.66618 22.73713 31.30240 31.46569 41.43980 41.49276 41.49646 41.51097 41.56410 52.90165 191.52282</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="192">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="192">-88.38465 -24.30623 -18.83384 -18.83202 -18.79202 -18.79137 -18.79037 -14.26052 -14.07933 -10.05522 -10.02905 -10.01118 -9.98292 -9.98176 -9.97360 -9.95611 -9.93485 -7.98840 -6.00744 -6.00631 -6.00307 -1.21738 -1.20961 -1.09086 -1.03854 -1.03265 -1.02427 -0.91457 -0.85779 -0.80309 -0.76782 -0.72529 -0.69523 -0.67099 -0.62022 -0.59287 -0.57396 -0.56069 -0.53996 -0.52984 -0.51363 -0.50121 -0.49361 -0.47941 -0.46449 -0.45438 -0.44786 -0.43657 -0.43478 -0.41159 -0.40320 -0.39246 -0.39022 -0.38458 -0.37689 -0.37226 -0.34976 -0.33263 -0.31456 -0.31110 -0.30389 -0.29865 -0.29621 -0.29222 -0.28137 -0.25851 -0.25476 -0.15940 -0.11807 -0.08011 -0.06130 -0.02770 0.00034 0.03638 0.04623 0.06055 0.06566 0.06770 0.07539 0.10116 0.10302 0.11980 0.12999 0.14129 0.15047 0.15442 0.15830 0.17795 0.19551 0.20986 0.21239 0.22546 0.22949 0.23697 0.24464 0.25960 0.26256 0.27615 0.28060 0.29414 0.31052 0.31333 0.32000 0.33351 0.34102 0.35186 0.35492 0.36222 0.37196 0.37466 0.38709 0.39750 0.43179 0.44946 0.46054 0.46809 0.48892 0.50521 0.50924 0.51486 0.53366 0.55276 0.55671 0.56521 0.57209 0.58622 0.59564 0.60357 0.63170 0.64146 0.64999 0.66890 0.66995 0.67681 0.70168 0.72785 0.73725 0.75487 0.77510 0.79288 0.80865 0.81766 0.84054 0.87161 0.88339 0.89190 0.89526 0.90580 0.92522 0.93854 0.96249 1.00162 1.01760 1.02327 1.03631 1.06631 1.08881 1.10107 1.16868 1.24075 1.24710 1.30437 1.32829 1.37152 1.42599 1.47512 1.53323 1.56748 1.64197 1.77769 1.84438 4.96695 5.02264 5.13207 7.26759 22.22566 22.37069 22.51551 22.53446 22.58810 22.61041 22.66618 22.73713 31.30240 31.46569 41.43980 41.49276 41.49646 41.51097 41.56410 52.90165 191.52282</array>
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                             dataType="xsd:double"
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                                 id="a13"
                                 x3="1.095438"
                                 y3="-0.912449"
                                 z3="-0.070246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.43261"
                                 y3="1.487645"
                                 z3="-0.035003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.964751"
                                 y3="1.550339"
                                 z3="-0.063093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.452996"
                                 y3="1.213222"
                                 z3="0.039246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.893373"
                                 y3="0.72694"
                                 z3="0.077897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.67379"
                                 y3="-1.841706"
                                 z3="-0.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.033377"
                                 y3="2.398716"
                                 z3="-0.019746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.479306"
                                 y3="2.516277"
                                 z3="-0.080748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.868882"
                                 y3="-0.820583"
                                 z3="0.022637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.129858"
                                 y3="0.114229"
                                 z3="-0.811256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.562368"
                                 y3="1.598359"
                                 z3="0.100718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.079441"
                                 y3="0.106098"
                                 z3="0.973332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H7FN2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15940319999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7FN2O5S/c1-5(12)10-7-3-2-6(17(9,15)16)4-8(7)11(13)14/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,13,16,11,10,12,2,8,9,7,5,6,3,4,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24SFO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;;;s5s6;s8;s1;s9s10;s11s12;s10;s11s14;s7s8;s16;s13;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.857885 0.000000 1.604880 2.779841 0.000000 1.605063 2.764208 2.823238 0.000000 5.257951 5.854833 4.907988 6.651244 0.000000 6.440207 6.974937 6.563808 7.595914 2.271552 0.000000 6.979034 7.376564 8.086486 7.232692 6.512419 4.972473 0.000000 6.075390 6.573137 6.807121 6.798474 4.239500 2.626403 2.359302 0.000000 5.238689 5.831065 5.269659 6.482530 1.283186 1.309793 5.254910 2.959548 0.000000 4.680998 5.248667 5.459403 5.444200 3.709846 2.894406 2.979771 1.394476 2.566883 0.000000 1.863202 2.789775 2.854170 2.849843 4.101211 4.797413 5.256992 4.212194 3.722526 2.817822 0.000000 4.117563 4.764793 4.518464 5.216316 2.378603 2.400195 4.413419 2.467091 1.476947 1.444524 2.401938 0.000000 2.803033 3.593484 3.116460 4.071663 2.709674 3.640236 5.388017 3.762566 2.444729 2.493372 1.391713 1.412937 0.000000 4.127022 4.678201 5.257146 4.538485 4.837550 4.320762 2.857048 2.471003 3.842788 1.432977 2.416052 2.459917 2.845456 0.000000 2.823387 3.485543 4.123230 3.161742 5.006181 5.105466 4.188111 3.747593 4.301640 2.467868 1.410615 2.826749 2.466264 1.399049 0.000000 7.054094 7.488440 7.961624 7.553698 5.648749 3.875461 1.260046 1.417392 4.366247 2.532230 5.222200 3.822477 5.021824 3.033735 4.431773 0.000000 8.456577 8.868446 9.250597 9.032260 6.279455 4.168170 2.453446 2.450285 5.029830 3.807134 6.601306 4.883056 6.210909 4.526568 5.917388 1.520740 0.000000 2.949994 3.722715 2.680161 4.407684 2.329284 3.924267 6.429008 4.638116 2.617966 3.479028 2.185324 2.173094 1.094677 3.940087 3.465446 5.969310 7.053583 0.000000 4.994553 5.452168 6.236948 5.155202 5.811732 4.991670 2.096171 2.688493 4.727494 2.170044 3.416275 3.443824 3.936778 1.091424 2.171207 2.695075 4.207604 5.031359 0.000000 2.943760 3.502532 4.448744 2.738469 6.067261 6.185539 4.610142 4.639135 5.395420 3.462000 2.183427 3.921150 3.450164 2.171543 1.094584 5.102936 6.621022 4.362327 2.516172 0.000000 6.546655 7.048591 7.068428 7.430988 3.736425 1.765026 3.261748 1.037526 2.481028 2.040804 4.711016 2.557996 3.966471 3.356584 4.508366 2.116088 2.548813 4.657333 3.706043 5.481976 0.000000 8.717418 9.313333 9.374055 9.317923 6.136939 3.978006 3.175619 2.745323 4.945364 4.089059 6.867144 4.993310 6.352753 4.955096 6.306062 2.177844 1.105410 7.116087 4.756734 7.069973 2.584814 0.000000 9.195259 9.572868 10.096497 9.636940 7.357428 5.266026 2.573044 3.376362 6.097496 4.649759 7.367173 5.842792 7.117567 5.132747 6.529351 2.145125 1.098838 8.014460 4.600743 7.103568 3.621083 1.794826 0.000000 8.711353 8.948844 9.441776 9.435295 6.136592 3.974164 3.177039 2.741097 4.942601 4.083753 6.860349 4.988351 6.344731 4.951610 6.300180 2.177973 1.105383 7.108169 4.755305 7.066626 2.578591 1.785319 1.794859 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7026297 0.2292273 0.1817448</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 183 184 184 184 184 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 37505 LenC2= 6241 LenP2D= 20449.</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= 192 RedAO= T EigKep= 4.23D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 183 183 183 184 184 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.40079857017</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51751986302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116721292848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.16782965316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.349690209853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.77460585825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.606776205081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51404195165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.260563906599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.06000992207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.545967970425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.11393579160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053925869529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.12920723287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015271441266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13212804862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002920815754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13242290177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294853146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13248440078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061499012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13249224546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007844678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13250467861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012433154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13251251353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007834917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13251642807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003914544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13259473857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078310497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13259436930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000369266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13259489006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000520755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13259488520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13259505602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13259506320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13259506347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13259506358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13259506360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.13259506360</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">-1291.13259506</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.288740460947e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.784308085005e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.831897994379e+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=175378582.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131494 IEndB=      131494 NGot=   939524096 MDV=   767739947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739947 LenY=   767702642</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=  18528 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">-2.77666599e+00 3.22701240e-01 1.02437641e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">16 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.097207072 -0.008059798 -0.002749201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027684350 -0.000540376 0.142941919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.080924959 -0.169332331 -0.075108326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054030550 0.180181155 -0.067382554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061565328 -0.074054444 0.000353509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.093987237 -0.008522482 0.001263627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015292257 0.074453740 -0.000583244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016422504 -0.005096845 0.000279180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025188507 0.061424607 -0.001301216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014792306 -0.007313530 0.001137690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062867884 0.006126591 0.000892830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017664904 0.021195877 -0.001429821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001038491 -0.024127431 0.001230624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011564575 0.013485645 -0.000805201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017242028 0.008276905 0.001003888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000782666 -0.071142170 0.000281445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022854311 0.001941071 0.000420857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004256135 0.005711526 0.000021122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003125077 -0.008578583 0.000073750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001546667 -0.002971381 -0.000068458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011460216 0.012478749 -0.000316362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002555893 -0.002590959 -0.002208370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004289269 -0.000357296 -0.000080721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002654196 -0.002588241 0.002133032</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.180181155</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.046029146</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24517192079</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24526934007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097419280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24526646846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002871609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24526984297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003374506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24526885926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000983704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24527052705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001667781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530435764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033830596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530449393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530396315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000530780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530453971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000576559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530455734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530455951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530455981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530455985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530455990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530455988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1291.24530456</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.286384919094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.684392586373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.783925067842e+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=175378582.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131494 IEndB=      131494 NGot=   939524096 MDV=   767739947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739947 LenY=   767702642</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-88.356418 -24.271058 -18.842556 -18.842338 -18.825870 -18.825334 -18.791564 -14.254943 -14.089239 -10.058457 -10.038897 -10.027514 -10.010960 -9.991780 -9.986415 -9.968665 -9.937035 -7.947086 -5.966947 -5.965427 -5.964269 -1.151443 -1.074152 -1.011565 -1.005763 -0.995452 -0.945008 -0.922131 -0.861348 -0.798140 -0.767054 -0.721762 -0.699080 -0.675306 -0.632241 -0.595955 -0.582692 -0.538869 -0.531709 -0.510841 -0.506998 -0.497263 -0.483607 -0.474571 -0.464256 -0.450961 -0.448354 -0.443361 -0.432598 -0.411671 -0.399781 -0.390787 -0.388123 -0.374766 -0.341618 -0.340760 -0.331541 -0.321382 -0.310643 -0.306270 -0.304011 -0.298849 -0.295601 -0.289563 -0.283206 -0.265002 -0.252312 -0.179834 -0.168288 -0.126218 -0.096190 -0.086783 -0.055993 -0.032379 -0.013235 0.016329 0.039560 0.042017 0.072499 0.084493 0.092046 0.105693 0.116873 0.128283 0.135730 0.143161 0.148278 0.152317 0.177363 0.193917 0.201800 0.206740 0.218084 0.224764 0.238349 0.246981 0.255980 0.260656 0.275655 0.284623 0.302337 0.303902 0.307744 0.317666 0.323032 0.336476 0.345747 0.351576 0.353700 0.361957 0.381556 0.395211 0.419319 0.446481 0.451498 0.457954 0.463473 0.473581 0.486823 0.505195 0.510326 0.543146 0.551406 0.556114 0.573367 0.577064 0.587755 0.597919 0.625113 0.639072 0.642215 0.653292 0.668405 0.686181 0.698796 0.720710 0.729908 0.745034 0.759421 0.770021 0.793416 0.805325 0.831150 0.864048 0.877006 0.884946 0.889019 0.896550 0.913953 0.941152 0.949452 0.980676 1.005425 1.021403 1.042150 1.053519 1.070564 1.092536 1.162580 1.233263 1.240549 1.292516 1.333468 1.343565 1.352461 1.403276 1.428149 1.539016 1.635799 1.713456 1.723125 4.960188 5.010539 5.051551 7.246031 22.205783 22.362390 22.495121 22.520995 22.578620 22.589164 22.644471 22.709976 31.301171 31.456626 41.382100 41.386902 41.413075 41.491775 41.517367 52.838964 191.474448</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">121.098333 37.171853 29.116599 29.116422 29.117622 29.117719 29.116982 22.047061 22.043498 15.958684 15.956572 15.953949 15.952240 15.952867 15.954104 15.953591 15.954577 18.407688 17.469243 17.476871 17.477480 2.486937 3.322809 3.204353 2.473528 2.793768 2.882285 2.080918 1.702326 1.920609 1.766495 1.731944 2.191636 2.134276 1.750469 2.254792 1.561714 1.704872 2.309053 1.678780 1.688713 2.204032 2.479393 1.922174 1.922045 1.181757 1.875592 2.077890 1.693453 1.143048 1.737984 1.607727 1.488211 1.320487 2.115770 2.961878 2.693901 2.565705 2.194703 2.314330 1.633797 2.364112 2.325633 2.522312 2.594505 1.766083 2.431709 2.459096 3.509449 2.378033 1.900936 2.575033 2.247139 2.998159 3.049860 3.064492 1.747316 2.003789 1.446461 2.011708 1.577177 1.989249 1.382207 2.086822 1.582053 1.879214 1.161834 2.199860 1.840304 2.412692 1.567875 1.239409 1.838677 1.240371 1.437272 1.513190 1.360099 1.911713 1.433457 1.813092 1.429697 2.079666 1.585700 1.886589 2.665900 2.167626 1.845885 2.639383 2.065785 2.038949 1.569897 2.470307 1.997133 1.832265 2.539927 2.438443 2.900174 2.572206 2.662072 2.323097 2.787035 2.851226 2.703923 2.112806 2.317009 2.285625 2.407598 2.518993 2.532641 2.525847 2.631982 2.580737 2.343431 2.447536 2.470358 2.628368 2.626796 2.606997 2.588247 2.682891 2.692315 2.638156 2.741100 2.711344 2.919851 2.795929 3.029479 3.375908 3.128995 2.971956 2.996215 2.949831 3.049154 2.527124 2.859840 2.867622 3.011331 3.046511 2.804094 2.682105 2.835086 2.872743 4.376545 4.554313 3.718060 4.385957 3.851466 4.870987 5.023435 5.364548 5.647560 13.792004 13.870090 13.883008 29.698799 57.410514 57.404662 57.413128 57.403909 57.387238 57.397618 57.399642 57.385116 80.066143 80.072731 105.854490 105.854036 105.850962 105.845937 105.838319 135.458169 495.290519</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.286384919094D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3014.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T15:45:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S F O O O O O N N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">1.262867 -0.321738 -0.515121 -0.517929 -0.149327 -0.226906 -0.192766 -0.475440 0.050455 0.374188 -0.232397 0.194554 -0.321533 -0.262214 -0.212447 0.255839 -0.810019 0.324572 0.329163 0.288220 0.373449 0.256941 0.270669 0.256918</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">0.74108 1.22731 0.97821 1.00468 1.17489 0.52461 1.79796 1.79662 1.79521 0.20873 0.20736 0.20979 0.71618 0.71506 0.66448 0.45433 0.21591 0.47053 1.13116 0.86131 1.02701 0.95714 1.39102 1.38801 1.06677 0.54806 0.54176 0.42556 1.13291 0.85878 0.99144 1.01043 1.20279 0.89711 1.14855 0.46217 0.31329 0.44863 1.13291 0.85879 0.99079 1.01112 1.22860 0.91609 1.10396 0.47510 0.32415 0.42445 1.13278 0.85878 0.99500 0.93336 1.18113 1.06349 1.03774 0.33152 0.27486 0.35646 1.13273 0.85888 0.98421 0.94386 0.86551 1.35763 1.07383 0.17142 0.45335 0.40050 1.13253 0.85916 0.97645 0.86252 1.32139 1.05879 0.99414 0.42671 0.22557 0.37356 1.15916 0.83104 0.82627 0.76040 0.96006 1.03698 1.12180 0.09195 0.18973 0.46112 1.15966 0.83048 0.89287 0.64972 0.94630 0.99171 0.97013 0.06914 0.14709 0.30927 1.17441 0.81399 0.77061 0.31485 0.84590 0.94102 0.77490 -0.07359 -0.11308 0.17794 1.17438 0.81389 0.74628 0.62905 0.77182 0.95310 0.87116 -0.07009 -0.03400 0.26946 1.17431 0.81391 0.75671 0.39238 0.91247 0.79049 0.88674 -0.11162 -0.07735 0.23518 1.17435 0.81395 0.75442 0.60339 0.91797 0.97199 0.73426 0.04812 0.12935 0.17899 1.17434 0.81403 0.75522 0.56691 0.92533 0.94121 0.75966 0.01829 0.10610 0.22297 1.17441 0.81397 0.75881 0.57681 0.93036 0.95029 0.72387 -0.00423 0.09497 0.19292 1.17462 0.81412 0.79957 0.25058 0.90390 0.83909 0.71218 0.05714 0.05933 0.15670 1.17417 0.81431 0.72519 0.73015 0.86342 0.95072 0.93350 0.14453 0.24168 0.20305 0.49494 0.16671 0.49802 0.16489 0.50438 0.20187 0.46625 0.16650 0.50252 0.24623 0.50392 0.22346 0.50251 0.24604</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S F O O O O O N N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">1.097055 -0.337807 -0.466103 -0.465961 -0.165114 -0.241914 -0.230834 -0.438504 0.033640 0.373051 -0.125057 0.226775 -0.326798 -0.284063 -0.212190 0.232785 -0.780717 0.338347 0.337088 0.293749 0.367244 0.251255 0.272619 0.251454</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">-2.64847179e+00 2.93973424e-01 -2.09140300e-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">-6.7317 0.7472 -0.5316</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7939</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.3833 -123.0440 -107.6028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2249 -1.6829 -0.3552</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7066 -7.3673 8.0739 0.2249 -1.6829 -0.3552</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-272.0504 15.0412 -0.4174 1.6549 -23.9732 1.6408 -40.5536 -12.1862 6.2265 -0.0845</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5170.6332 -1749.6814 -234.8285 -79.8368 27.8754 -4.8103 -4.6357 2.4499 -9.4184 -1300.6614 -938.5597 -295.8004 -0.4789 26.0088 -14.6831</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">-1291.2453046</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.393E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.539E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.525324,-5.477425,6.002749,0.1672227,-1.2511876,-0.264063</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7F1N2O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.6484718 0.2939734 -0.2091403</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="3.55536479"
                        y3="0.42988781"
                        z3="-0.1325429">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000108256 0.000056597 0.000580184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000055012 -0.000014821 -0.000255854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000153957 -0.000386862 -0.000120799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000095156 0.000358217 -0.000189463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000178438 0.000220596 0.000008933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000195622 0.000031765 0.000010843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000044749 -0.000035391 -0.000155999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000172942 -0.000149407 -0.000065947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000128105 -0.000074190 0.000005571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000050989 0.000059382 -0.000018773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020164 -0.000160937 -0.000050562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000186587 -0.000475384 -0.000003488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000083704 0.000049516 0.000031756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000116426 0.000121799 -0.000010468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000055752 0.000221572 0.000034641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000058550 0.000114178 0.000402419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000099194 0.000093524 -0.000130065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000052167 0.000049889 -0.000006188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002649 -0.000116083 -0.000003710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006071 -0.000050048 -0.000014158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000169173 0.000189932 -0.000034469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000032607 -0.000059070 -0.000025472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000018944 -0.000003264 -0.000009300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000016614 -0.000041510 0.000020367</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="3.82551418"
                        y3="0.61729432"
                        z3="1.69601812"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.17476612"
                        y3="-0.99256822"
                        z3="-0.54315204"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.03121154"
                        y3="1.81654168"
                        z3="-0.78598543"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.11044408"
                        y3="-3.33900307"
                        z3="-0.07457939"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.20145918"
                        y3="-2.45433526"
                        z3="-0.00410734"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.12863291"
                        y3="2.43078913"
                        z3="0.03325915"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.51195753"
                        y3="0.1535832"
                        z3="0.01448508"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.89841919"
                        y3="-2.32680198"
                        z3="-0.04124122"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.11999768"
                        y3="0.23040147"
                        z3="-0.01883666"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.69480267"
                        y3="0.34351347"
                        z3="-0.08385684"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.31612725"
                        y3="-0.96949104"
                        z3="-0.04529534"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.09543763"
                        y3="-0.91244923"
                        z3="-0.07024645"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.43260996"
                        y3="1.48764475"
                        z3="-0.03500282"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.96475141"
                        y3="1.55033915"
                        z3="-0.06309331"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.45299569"
                        y3="1.21322232"
                        z3="0.03924575"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.89337268"
                        y3="0.72694042"
                        z3="0.07789684"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.67378998"
                        y3="-1.84170624"
                        z3="-0.08779963"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.03337744"
                        y3="2.39871616"
                        z3="-0.01974583"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.47930603"
                        y3="2.51627734"
                        z3="-0.0807481"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.86888156"
                        y3="-0.82058255"
                        z3="0.02263665"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.12985765"
                        y3="0.11422941"
                        z3="-0.81125567"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.56236801"
                        y3="1.59835896"
                        z3="0.10071803"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.07944053"
                        y3="0.10609798"
                        z3="0.97333234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.15940319999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7FN2O5S/c1-5(12)10-7-3-2-6(17(9,15)16)4-8(7)11(13)14/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,13,16,11,10,12,2,8,9,7,5,6,3,4,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24SFO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;;;s5s6;s8;s1;s9s10;s11s12;s10;s11s14;s7s8;s16;s13;s14;s15;s8;s17;s17;s17;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289314</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7FN2O5S)]</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="3.55537"
                        y3="0.42989"
                        z3="-0.13254"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.82551"
                        y3="0.61729"
                        z3="1.69602"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.17477"
                        y3="-0.99257"
                        z3="-0.54315"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.03121"
                        y3="1.81654"
                        z3="-0.78599"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.11044"
                        y3="-3.3390"
                        z3="-0.07458"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.20146"
                        y3="-2.45434"
                        z3="-0.00411"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.12863"
                        y3="2.43079"
                        z3="0.03326"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.51196"
                        y3="0.15358"
                        z3="0.01449"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.89842"
                        y3="-2.3268"
                        z3="-0.04124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1200"
                        y3="0.2304"
                        z3="-0.01884"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6948"
                        y3="0.34351"
                        z3="-0.08386"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.31613"
                        y3="-0.96949"
                        z3="-0.0453"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.09544"
                        y3="-0.91245"
                        z3="-0.07025"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.43261"
                        y3="1.48765"
                        z3="-0.0350"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.96475"
                        y3="1.55034"
                        z3="-0.06309"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4530"
                        y3="1.21322"
                        z3="0.03925"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.89337"
                        y3="0.72694"
                        z3="0.0779"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.67379"
                        y3="-1.84171"
                        z3="-0.0878"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.03338"
                        y3="2.39872"
                        z3="-0.01975"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.47931"
                        y3="2.51628"
                        z3="-0.08075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.86888"
                        y3="-0.82058"
                        z3="0.02264"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.12986"
                        y3="0.11423"
                        z3="-0.81126"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.56237"
                        y3="1.59836"
                        z3="0.10072"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.07944"
                        y3="0.1061"
                        z3="0.97333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
               </bondArray>
               <formula concise="C8H7FN2O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.15940319999987</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/C8H7FN2O5S/c1-5(12)10-7-3-2-6(17(9,15)16)4-8(7)11(13)14/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,13,16,11,10,12,2,8,9,7,5,6,3,4,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24SFO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;;;s5s6;s8;s1;s9s10;s11s12;s10;s11s14;s7s8;s16;s13;s14;s15;s8;s17;s17;s17;/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-8849.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=000289314-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000289314</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000567 0.000155 0.023975 0.005517</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">-2.258213e-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">1322.8372930205</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.555365"
                                 y3="0.429888"
                                 z3="-0.132543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.825514"
                                 y3="0.617294"
                                 z3="1.696018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.174766"
                                 y3="-0.992568"
                                 z3="-0.543152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.031212"
                                 y3="1.816542"
                                 z3="-0.785985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.110444"
                                 y3="-3.339003"
                                 z3="-0.074579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.201459"
                                 y3="-2.454335"
                                 z3="-0.004107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.128633"
                                 y3="2.430789"
                                 z3="0.033259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.511958"
                                 y3="0.153583"
                                 z3="0.014485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.898419"
                                 y3="-2.326802"
                                 z3="-0.041241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.119998"
                                 y3="0.230401"
                                 z3="-0.018837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.694803"
                                 y3="0.343513"
                                 z3="-0.083857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.316127"
                                 y3="-0.969491"
                                 z3="-0.045295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.095438"
                                 y3="-0.912449"
                                 z3="-0.070246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.43261"
                                 y3="1.487645"
                                 z3="-0.035003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.964751"
                                 y3="1.550339"
                                 z3="-0.063093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.452996"
                                 y3="1.213222"
                                 z3="0.039246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.893373"
                                 y3="0.72694"
                                 z3="0.077897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.67379"
                                 y3="-1.841706"
                                 z3="-0.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.033377"
                                 y3="2.398716"
                                 z3="-0.019746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.479306"
                                 y3="2.516277"
                                 z3="-0.080748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.868882"
                                 y3="-0.820583"
                                 z3="0.022637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.129858"
                                 y3="0.114229"
                                 z3="-0.811256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.562368"
                                 y3="1.598359"
                                 z3="0.100718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.079441"
                                 y3="0.106098"
                                 z3="0.973332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H7FN2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15940319999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7FN2O5S/c1-5(12)10-7-3-2-6(17(9,15)16)4-8(7)11(13)14/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,13,16,11,10,12,2,8,9,7,5,6,3,4,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24SFO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;;;s5s6;s8;s1;s9s10;s11s12;s10;s11s14;s7s8;s16;s13;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.857885 0.000000 1.604880 2.779841 0.000000 1.605063 2.764208 2.823238 0.000000 5.257952 5.854833 4.907988 6.651245 0.000000 6.440207 6.974936 6.563808 7.595914 2.271552 0.000000 6.979035 7.376564 8.086486 7.232692 6.512418 4.972473 0.000000 6.075391 6.573137 6.807121 6.798475 4.239500 2.626403 2.359302 0.000000 5.238690 5.831064 5.269659 6.482531 1.283186 1.309793 5.254910 2.959548 0.000000 4.680998 5.248667 5.459403 5.444201 3.709845 2.894405 2.979771 1.394476 2.566883 0.000000 1.863202 2.789774 2.854169 2.849843 4.101210 4.797413 5.256993 4.212195 3.722526 2.817823 0.000000 4.117563 4.764793 4.518464 5.216317 2.378603 2.400195 4.413419 2.467092 1.476947 1.444524 2.401938 0.000000 2.803032 3.593483 3.116460 4.071663 2.709674 3.640236 5.388017 3.762567 2.444729 2.493372 1.391713 1.412937 0.000000 4.127022 4.678201 5.257146 4.538486 4.837550 4.320762 2.857047 2.471004 3.842788 1.432978 2.416053 2.459917 2.845457 0.000000 2.823387 3.485543 4.123230 3.161743 5.006180 5.105466 4.188110 3.747593 4.301639 2.467868 1.410615 2.826749 2.466263 1.399049 0.000000 7.054094 7.488440 7.961624 7.553699 5.648749 3.875461 1.260046 1.417392 4.366247 2.532230 5.222201 3.822477 5.021824 3.033736 4.431773 0.000000 8.456577 8.868446 9.250598 9.032261 6.279455 4.168169 2.453447 2.450285 5.029830 3.807134 6.601306 4.883056 6.210910 4.526569 5.917388 1.520740 0.000000 2.949994 3.722715 2.680161 4.407684 2.329284 3.924267 6.429007 4.638117 2.617966 3.479028 2.185324 2.173093 1.094677 3.940087 3.465446 5.969310 7.053583 0.000000 4.994553 5.452168 6.236948 5.155202 5.811732 4.991669 2.096172 2.688493 4.727494 2.170045 3.416275 3.443823 3.936778 1.091423 2.171207 2.695076 4.207605 5.031358 0.000000 2.943760 3.502531 4.448743 2.738469 6.067260 6.185539 4.610142 4.639136 5.395419 3.462000 2.183427 3.921150 3.450163 2.171543 1.094584 5.102936 6.621022 4.362326 2.516171 0.000000 6.546656 7.048591 7.068428 7.430989 3.736425 1.765025 3.261749 1.037526 2.481028 2.040804 4.711017 2.557997 3.966472 3.356585 4.508366 2.116088 2.548812 4.657334 3.706044 5.481976 0.000000 8.717419 9.313334 9.374055 9.317924 6.136939 3.978006 3.175619 2.745323 4.945365 4.089059 6.867145 4.993311 6.352753 4.955096 6.306062 2.177844 1.105411 7.116087 4.756735 7.069974 2.584814 0.000000 9.195259 9.572868 10.096497 9.636941 7.357428 5.266026 2.573044 3.376361 6.097496 4.649758 7.367173 5.842792 7.117567 5.132747 6.529351 2.145125 1.098839 8.014460 4.600744 7.103568 3.621083 1.794827 0.000000 8.711353 8.948845 9.441776 9.435296 6.136593 3.974165 3.177039 2.741097 4.942601 4.083753 6.860350 4.988352 6.344732 4.951611 6.300180 2.177972 1.105382 7.108169 4.755306 7.066626 2.578591 1.785319 1.794858 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7FN2O5S</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="-3.306482"
                                 y3="-0.343418"
                                 z3="-0.146068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.580791"
                                 y3="-0.556543"
                                 z3="1.679054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.899075"
                                 y3="1.097068"
                                 z3="-0.532683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.807864"
                                 y3="-1.70974"
                                 z3="-0.822829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.428986"
                                 y3="3.354894"
                                 z3="-0.024301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.503103"
                                 y3="2.430296"
                                 z3="0.031402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.338955"
                                 y3="-2.471216"
                                 z3="-0.013527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.764883"
                                 y3="-0.182905"
                                 z3="0.006047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.197925"
                                 y3="2.327746"
                                 z3="-0.007974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.371745"
                                 y3="-0.233161"
                                 z3="-0.028668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.444651"
                                 y3="-0.292612"
                                 z3="-0.095794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.590412"
                                 y3="0.981799"
                                 z3="-0.034953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.821962"
                                 y3="0.951538"
                                 z3="-0.060967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.661026"
                                 y3="-1.476907"
                                 z3="-0.066079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.737251"
                                 y3="-1.513031"
                                 z3="-0.095325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.685977"
                                 y3="-1.260188"
                                 z3="0.01301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.135161"
                                 y3="-0.801591"
                                 z3="0.059961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.382869"
                                 y3="1.89159"
                                 z3="-0.062895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.244683"
                                 y3="-2.399159"
                                 z3="-0.066139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.269732"
                                 y3="-2.468763"
                                 z3="-0.1293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.139917"
                                 y3="0.784154"
                                 z3="0.030648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.383382"
                                 y3="-0.178501"
                                 z3="-0.818719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.787772"
                                 y3="-1.685604"
                                 z3="0.068137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.332432"
                                 y3="-0.19951"
                                 z3="0.965749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H7FN2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.15940319999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7FN2O5S/c1-5(12)10-7-3-2-6(17(9,15)16)4-8(7)11(13)14/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,13,16,11,10,12,2,8,9,7,5,6,3,4,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24SFO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;;;s5s6;s8;s1;s9s10;s11s12;s10;s11s14;s7s8;s16;s13;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7026298 0.2292273 0.1817448</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= 7260 NPrTT= 37505 LenC2= 6241 LenP2D= 20449.</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= 192 RedAO= T EigKep= 4.23D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 183 183 183 184 184 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.42210936710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.53025629465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108146927545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1285.81070478678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.719551507872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.60322650392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.792521717142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.66292389186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.940302612062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.11406501056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.451141118707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.10081837612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.013246634441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.07825020960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.977431833480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.19930046983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121050260227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.23857308254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039272612713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24383262742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005259544872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24500453585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001171908437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24524452600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239990145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24528169277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037166770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24528831799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006625222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530177124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013453255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530077869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000992552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530203090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001252211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530191894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000111964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530214207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530216369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530216686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530216735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530216739</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">-1291.24530216740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1291.24530216743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1291.24530217</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.286384941095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.684392625763e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.783925089479e+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=175378894.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131806 IEndB=      131806 NGot=   939524096 MDV=   767739635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739635 LenY=   767702330</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523660 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=175254493.</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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 1.12D-14 1.33D-09 XBig12= 7.16D+02 1.62D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 1.12D-14 1.33D-09 XBig12= 7.46D+02 8.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 1.12D-14 1.33D-09 XBig12= 1.75D+00 2.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 1.12D-14 1.33D-09 XBig12= 3.06D-03 1.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.12D-14 1.33D-09 XBig12= 1.35D-06 1.37D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.12D-14 1.33D-09 XBig12= 1.73D-10 2.37D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.12D-14 1.33D-09 XBig12= 5.24D-14 5.70D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 379 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 161.55 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">238.032 -5.096 172.884 4.932 1.572 73.741</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">477.722 -36.693 490.052 17.977 7.216 159.096</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">PT1268.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T15:51:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-88.35641 -24.27106 -18.84256 -18.84234 -18.82587 -18.82533 -18.79157 -14.25494 -14.08924 -10.05846 -10.03890 -10.02751 -10.01096 -9.99178 -9.98641 -9.96867 -9.93704 -7.94708 -5.96694 -5.96543 -5.96427 -1.15144 -1.07415 -1.01156 -1.00576 -0.99545 -0.94501 -0.92213 -0.86135 -0.79814 -0.76705 -0.72176 -0.69908 -0.67531 -0.63224 -0.59596 -0.58269 -0.53887 -0.53171 -0.51084 -0.50700 -0.49726 -0.48361 -0.47457 -0.46426 -0.45096 -0.44835 -0.44336 -0.43260 -0.41167 -0.39978 -0.39079 -0.38813 -0.37477 -0.34162 -0.34076 -0.33154 -0.32138 -0.31064 -0.30627 -0.30401 -0.29885 -0.29560 -0.28956 -0.28320 -0.26500 -0.25231</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.17983 -0.16829 -0.12622 -0.09619 -0.08678 -0.05599 -0.03238 -0.01323 0.01633 0.03956 0.04202 0.07250 0.08449 0.09205 0.10569 0.11687 0.12828 0.13573 0.14316 0.14828 0.15231 0.17736 0.19391 0.20179 0.20673 0.21809 0.22476 0.23835 0.24699 0.25597 0.26066 0.27566 0.28463 0.30233 0.30390 0.30774 0.31766 0.32303 0.33647 0.34575 0.35158 0.35370 0.36196 0.38156 0.39521 0.41933 0.44648 0.45150 0.45796 0.46347 0.47358 0.48683 0.50519 0.51033 0.54314 0.55141 0.55611 0.57337 0.57707 0.58776 0.59792 0.62511 0.63908 0.64222 0.65330 0.66841 0.68618 0.69880 0.72071 0.72991 0.74504 0.75942 0.77002 0.79342 0.80533 0.83115 0.86404 0.87700 0.88495 0.88901 0.89655 0.91395 0.94115 0.94945 0.98068 1.00543 1.02140 1.04215 1.05352 1.07056 1.09255 1.16258 1.23326 1.24055 1.29252 1.33347 1.34356 1.35246 1.40328 1.42815 1.53902 1.63580 1.71346 1.72313 4.96020 5.01054 5.05157 7.24604 22.20578 22.36239 22.49512 22.52100 22.57862 22.58917 22.64447 22.70998 31.30117 31.45662 41.38210 41.38691 41.41308 41.49177 41.51737 52.83896 191.47445</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">S F O O O O O N N C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">1.097056 -0.337810 -0.466113 -0.465958 -0.165120 -0.241915 -0.230812 -0.438512 0.033647 0.372972 -0.124973 0.226773 -0.326866 -0.284001 -0.212171 0.232750 -0.780725 0.338349 0.337099 0.293746 0.367246 0.251261 0.272617 0.251460</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S F O O O O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">1.097056 -0.337810 -0.466113 -0.465958 -0.165120 -0.241915 -0.230812 -0.071266 0.033647 0.372972 -0.124973 0.226773 0.011484 0.053097 0.081575 0.232750 -0.005386</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">2.64265814e+00 -3.39756714e-01 -2.13863851e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.38032131e+02 -5.09632183e+00 1.72883616e+02 4.93184558e+00 1.57218318e+00 7.37412577e+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">-32.5955 -2.6715 -0.0009 -0.0006 0.0006 1.2243 7.8408 25.1319 48.9966</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">-32.4162 25.1154 48.9943 55.8923 86.6444 95.2297 115.2698 147.2281 153.9542 188.4255 207.2777 213.6485 259.9052 296.2842 300.3374 340.8730 365.0460 381.9208 411.2027 434.5533 438.0478 514.7977 528.1124 561.3533 587.1915 596.5497 654.1864 676.0530 686.4646 742.8082 796.8416 826.7343 858.7889 864.1275 903.3806 926.9593 936.3965 986.5194 1000.4150 1010.6742 1038.9525 1059.2433 1067.8425 1148.5358 1161.7294 1219.0649 1236.0138 1302.2580 1338.9379 1359.4939 1384.9355 1421.2841 1446.6057 1463.3240 1473.0535 1516.3992 1575.0049 1605.4239 1644.8546 2995.4921 3079.9252 3143.4854 3163.4930 3165.5693 3187.6621 3270.4839</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">1.0514 15.5432 5.2156 12.2878 5.3982 9.5105 8.8897 6.7905 5.5480 8.3319 12.4251 8.2746 12.6170 10.6553 10.9473 6.2556 6.9007 8.2341 8.2317 4.1738 8.5392 5.7916 5.1777 7.4447 3.0279 6.4869 6.8619 8.2276 8.4351 4.8221 8.0798 5.7299 14.9291 1.4118 1.1210 5.6283 1.3702 1.7777 16.3749 1.3254 1.6897 6.2427 1.9727 1.5832 4.8107 3.5406 1.5067 2.0410 5.4736 4.5545 1.2331 5.7937 1.1339 1.0454 3.1117 2.4616 4.5207 6.2060 4.7545 1.0385 1.0978 1.0988 1.0914 1.0925 1.0963 1.0796</array>
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