<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270227</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.36427"
                        y3="-1.33811"
                        z3="0.75956"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.37408"
                        y3="-1.5915"
                        z3="-0.23282"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.42599"
                        y3="-2.0357"
                        z3="2.03159"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.99009"
                        y3="-0.56248"
                        z3="1.91148"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.52569"
                        y3="0.30952"
                        z3="1.33927"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.3258"
                        y3="-0.06043"
                        z3="-0.28742"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.09035"
                        y3="1.22773"
                        z3="-0.77966"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.15151"
                        y3="-1.84978"
                        z3="-1.59829"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.79147"
                        y3="-1.69408"
                        z3="-0.97522"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.79031"
                        y3="-1.46045"
                        z3="0.10172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.34056"
                        y3="-1.48308"
                        z3="-0.69587"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.69486"
                        y3="-1.42275"
                        z3="-1.81276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.58362"
                        y3="-1.84958"
                        z3="0.40473"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.58752"
                        y3="-1.30475"
                        z3="-1.27511"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.30087"
                        y3="-1.73467"
                        z3="0.93737"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.46926"
                        y3="1.44421"
                        z3="0.5267"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.07752"
                        y3="0.29376"
                        z3="1.04632"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.76387"
                        y3="2.74031"
                        z3="1.02824"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.98232"
                        y3="1.76942"
                        z3="1.30841"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.67678"
                        y3="3.81727"
                        z3="0.15357"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.02141"
                        y3="2.3047"
                        z3="-1.60306"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.30281"
                        y3="3.61078"
                        z3="-1.18175"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.26366"
                        y3="-2.91306"
                        z3="-1.91473"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.20837"
                        y3="-1.26441"
                        z3="-2.5405"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.29384"
                        y3="-1.68416"
                        z3="-1.23631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.35018"
                        y3="-2.12554"
                        z3="0.22137"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.83797"
                        y3="-1.3038"
                        z3="-2.88439"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.4288"
                        y3="-2.04218"
                        z3="1.07575"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.43949"
                        y3="-1.08705"
                        z3="-1.93278"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.14885"
                        y3="-1.86887"
                        z3="2.01527"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.80074"
                        y3="0.45736"
                        z3="2.31989"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.27957"
                        y3="0.62378"
                        z3="-1.0324"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.05696"
                        y3="2.8817"
                        z3="2.06286"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.92477"
                        y3="1.95208"
                        z3="2.39508"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.07921"
                        y3="2.20906"
                        z3="0.86433"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.85176"
                        y3="2.32573"
                        z3="0.93609"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.9019"
                        y3="4.82502"
                        z3="0.50589"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.72709"
                        y3="2.08855"
                        z3="-2.63738"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.2391"
                        y3="4.44203"
                        z3="-1.87544"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C15H17N3O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2437999999998</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/C15H17N3O3S/c1-12(19)16-11-9-13-5-7-14(8-6-13)22(20,21)18-15-4-2-3-10-17-15/h2-8,10,16,18H,9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,18,12,13,14,15,8,21,11,17,9,10,16,6,7,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:39SO1O1O1NNN2CC3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s1;s6s8;s9;s9;s10s12;s10s13;s5s7;s4s6;s16;s17;s18;s7;s20s21;s8;s8;s11;s11;s12;s13;s14;s15;s5;s6;s18;s19;s19;s19;s20;s21;s22;/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-18120.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=000270227.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">000270227</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 5 10 17 16 31 11 17 32 16 21 9 11 23 24 12 13 14 15 25 26 14 27 15 28 29 30 18 19 20 33 34 35 36 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4383 1.4521 1.7541 1.7103 1.2204 1.3968 1.0291 1.4802 1.4021 1.0126 1.3773 1.3574 1.5041 1.5371 1.115 1.1107 1.4063 1.4042 1.4004 1.4015 1.1141 1.1199 1.3955 1.0877 1.3937 1.0962 1.0981 1.0968 1.4206 1.5018 1.3901 1.0846 1.1034 1.0982 1.0973 1.402 1.091 1.4009 1.0969 1.0845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 2 2 3 3 5 1 1 16 11 11 17 16 9 9 9 11 11 23 8 8 12 1 1 14 6 6 6 8 8 25 9 9 14 9 9 15 10 10 12 10 10 13 5 5 7 4 4 6 16 16 20 17 17 17 34 34 35 18 18 22 7 7 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">3 5 10 5 10 10 16 31 31 17 32 32 21 11 23 24 23 24 24 12 13 13 14 15 15 8 25 26 25 26 26 14 27 27 15 28 28 12 29 29 13 30 30 7 18 18 6 19 19 20 33 33 34 35 36 35 36 36 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">119.3365 109.2019 111.6004 99.0812 109.9806 106.2002 124.5476 118.3229 116.6418 120.4666 116.5441 121.4049 117.6849 115.5684 107.893 110.0687 108.4399 109.4328 104.873 118.5794 121.9726 119.4221 120.2309 120.0779 119.686 112.5561 108.4129 108.9929 109.5144 110.5261 106.6428 120.2272 120.3504 119.4224 120.1795 120.4573 119.352 120.1626 119.904 119.9332 120.3222 120.1328 119.543 115.7981 121.83 122.3639 120.6515 124.1357 115.179 118.1436 120.78 121.0742 109.7456 112.0195 112.8752 106.8017 106.9512 108.145 120.1248 119.9649 119.9101 123.1652 115.4214 121.4134 118.5117 120.7962 120.6907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 3 3 10 10 2 2 3 3 5 5 1 1 31 31 17 17 17 32 32 32 11 11 32 32 21 21 16 16 11 11 23 23 24 24 9 9 9 23 23 23 24 24 24 8 8 13 13 8 8 12 12 1 1 15 15 1 1 14 14 9 9 27 27 9 9 28 28 5 5 7 7 4 4 4 6 6 6 16 16 33 33 18 18 37 37 7 7 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 5 5 5 5 5 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 17 17 17 17 16 16 21 21 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">16 31 16 31 16 31 14 15 14 15 14 15 7 18 7 18 8 25 26 8 25 26 4 19 4 19 5 18 22 38 12 13 12 13 12 13 6 25 26 6 25 26 6 25 26 14 27 14 27 15 28 15 28 12 29 12 29 13 30 13 30 10 29 10 29 10 30 10 30 20 33 20 33 34 35 36 34 35 36 22 37 22 37 21 39 21 39 20 39 20 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">57.6316 -114.0705 -176.8437 11.4542 -62.8406 125.4573 -22.4473 156.7169 -157.2485 21.9158 96.4602 -84.3755 8.6074 -172.4004 -179.5639 -0.5718 -111.1542 127.5467 11.8364 54.6939 -66.6052 177.6845 -6.6592 175.3697 -171.8108 10.2181 179.9328 0.9466 -0.6504 179.3379 -152.1463 29.719 86.3241 -91.8106 -27.5738 154.2915 62.2116 -177.1196 -59.9164 -176.553 -55.8843 61.3189 -62.6903 57.9785 175.1817 -178.4034 1.55 -0.2201 179.7333 178.1615 -3.0671 0.0421 178.8136 179.1344 -1.0028 -0.0331 179.8296 -179.3141 0.1613 -0.1453 179.3301 0.216 -179.6467 -179.7378 0.3995 0.1403 -179.3382 -178.6447 1.8768 -179.6601 0.8791 -0.7344 179.8049 -5.5823 112.8715 -124.769 172.309 -69.2372 53.1222 0.2 -179.666 179.6591 -0.2069 0.08 -179.5073 179.9461 0.3588 0.1495 179.7373 -179.838 -0.2503</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 14535 NPrTT= 73665 LenC2= 12583 LenP2D= 39161.</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= 262 RedAO= T EigKep= 6.14D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 26 out of a maximum of 208</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="111">0.00050 0.00078 0.00170 0.00310 0.00570 0.00807 0.00993 0.01127 0.01589 0.01805 0.01866 0.01910 0.01983 0.02040 0.02055 0.02072 0.02078 0.02099 0.02109 0.02116 0.02130 0.02133 0.02148 0.02162 0.02278 0.02663 0.03030 0.03679 0.03766 0.04844 0.05290 0.05638 0.06874 0.07580 0.08708 0.09668 0.09957 0.10686 0.11386 0.13050 0.13417 0.13754 0.14750 0.15884 0.15983 0.15989 0.15997 0.16000 0.16003 0.16016 0.16021 0.16036 0.16079 0.16247 0.16521 0.18748 0.20956 0.21806 0.21987 0.22060 0.22194 0.22500 0.22746 0.23372 0.24171 0.24474 0.24597 0.24853 0.25101 0.25530 0.27767 0.28526 0.28909 0.31618 0.32063 0.32156 0.32196 0.32458 0.32560 0.33348 0.33914 0.33988 0.34016 0.34036 0.34059 0.34106 0.34442 0.34726 0.35120 0.35456 0.35893 0.38001 0.40316 0.41542 0.41983 0.42747 0.43408 0.44188 0.44392 0.45078 0.45422 0.45537 0.45791 0.46043 0.46377 0.47699 0.49813 0.52382 0.59517 0.94489 0.97423</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.86815148D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00252286 0.00000160 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000086 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">3.06034 3.07830 3.54353 3.55457 2.40147 2.64454 1.94457 2.77930 2.62399 1.92977 2.58463 2.57423 2.88532 2.92198 2.09844 2.09521 2.68657 2.68249 2.64996 2.64951 2.09359 2.08493 2.66470 2.07262 2.67113 2.06997 2.06564 2.06828 2.69737 2.88146 2.65862 2.06899 2.08469 2.08603 2.08599 2.67765 2.06961 2.66754 2.07131 2.06616 2.10877 1.95080 1.91935 1.73710 1.89358 1.82878 2.13665 1.87544 2.08733 2.14058 2.06830 2.07423 2.05586 2.03821 1.89723 1.90214 1.86508 1.91021 1.84066 2.06862 2.13795 2.07589 2.07188 2.04654 2.16386 1.98776 1.91265 1.85196 1.89215 1.94563 1.87012 2.12126 2.08563 2.07629 2.10630 2.10792 2.06885 2.04303 2.10125 2.13868 2.05604 2.10499 2.12205 2.03936 2.10183 2.14099 2.13124 2.13263 2.01929 2.06440 2.10585 2.11293 1.90196 1.90262 1.98390 1.87105 1.90218 1.89888 2.08747 2.09083 2.10477 2.15891 2.01662 2.10766 2.05838 2.12168 2.10307 0.60786 -1.91223 2.85574 0.33565 -1.47015 2.29294 -0.54602 2.55181 -2.88721 0.21062 1.55305 -1.63231 0.55321 -2.63541 3.00189 -0.18674 -2.07598 2.08455 0.07087 1.05224 -1.07041 -3.08409 0.01245 -3.13630 -3.11573 0.01871 3.09131 -0.00211 -0.01862 3.12361 -2.76929 0.41374 1.40339 -1.69677 -0.59439 2.58864 1.07091 -3.07830 -1.02393 -3.08487 -0.95089 1.10347 -1.09989 1.03408 3.08845 -3.09878 0.04306 0.00288 -3.13846 3.09513 -0.06287 -0.00486 3.12032 3.09651 -0.06749 0.00184 3.12102 -3.09908 0.02704 -0.00378 3.12234 -0.00135 -3.12001 3.14000 0.02134 0.00523 -3.12073 -3.12032 0.03691 -3.06884 0.06995 0.02290 -3.12149 -0.95193 1.08481 -3.07703 2.19682 -2.04962 0.07172 -0.02341 3.13449 3.12100 -0.00429 0.00462 -3.12587 3.12977 -0.00072 0.01744 -3.13514 -3.12482 0.00579</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">0.00005 0.00007 0.00001 -0.00008 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">0.00005 0.00006 -0.00003 -0.00024 0.00005 0.00014 0.00003 -0.00004 -0.00002 0.00000 -0.00008 0.00001 -0.00003 0.00005 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00003 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00004 0.00004 0.00012 -0.00022 0.00006 0.00005 -0.00020 -0.00002 0.00009 -0.00008 -0.00002 0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00004 0.00011 -0.00007 0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00012 0.00006 0.00002 -0.00006 0.00004 -0.00003 0.00006 -0.00003 -0.00002 -0.00011 0.00000 0.00004 0.00009 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00016 0.00006 -0.00009 0.00013 -0.00001 0.00021 0.00078 0.00086 0.00070 0.00078 0.00071 0.00079 0.00021 0.00011 0.00006 -0.00004 0.00027 0.00027 0.00025 0.00008 0.00008 0.00006 -0.00016 -0.00035 0.00003 -0.00015 -0.00013 -0.00002 0.00008 -0.00006 0.00056 0.00053 0.00060 0.00057 0.00056 0.00053 -0.00040 -0.00037 -0.00041 -0.00040 -0.00037 -0.00040 -0.00041 -0.00038 -0.00041 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00002 -0.00008 0.00011 0.00016 0.00002 0.00007 -0.00012 -0.00009 -0.00003 -0.00001 -0.00001 -0.00006 -0.00001 -0.00007 0.00003 0.00001 0.00009 0.00006 0.00008 0.00009 -0.00003 -0.00001 0.00065 0.00064 0.00055 0.00084 0.00082 0.00074 0.00002 0.00003 0.00001 0.00002 0.00004 0.00003 0.00002 0.00002 -0.00009 -0.00008 0.00006 0.00006</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">0.00010 0.00011 0.00003 -0.00037 0.00005 0.00010 0.00002 -0.00004 -0.00002 0.00000 -0.00007 0.00001 -0.00005 0.00005 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00007 0.00002 0.00015 -0.00022 0.00005 0.00006 -0.00020 -0.00005 0.00008 -0.00003 -0.00001 -0.00005 0.00002 0.00004 -0.00007 0.00004 0.00003 0.00007 -0.00006 -0.00001 -0.00009 0.00017 -0.00008 0.00005 0.00003 -0.00001 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00010 0.00004 0.00001 -0.00005 0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00005 -0.00002 0.00004 0.00006 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00023 -0.00001 -0.00015 0.00007 -0.00005 0.00017 0.00133 0.00142 0.00123 0.00131 0.00124 0.00133 0.00028 0.00021 0.00014 0.00007 0.00044 0.00040 0.00039 0.00027 0.00024 0.00023 -0.00010 -0.00013 0.00007 0.00004 -0.00013 -0.00005 0.00007 -0.00007 0.00098 0.00100 0.00109 0.00112 0.00102 0.00105 -0.00045 -0.00040 -0.00044 -0.00052 -0.00046 -0.00050 -0.00050 -0.00044 -0.00049 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00009 -0.00001 -0.00007 0.00011 0.00022 0.00001 0.00012 -0.00012 -0.00013 -0.00003 -0.00004 0.00001 -0.00010 0.00001 -0.00010 0.00003 0.00004 0.00009 0.00009 0.00010 0.00012 0.00002 0.00004 0.00176 0.00178 0.00170 0.00179 0.00181 0.00173 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00004 -0.00001 0.00001 -0.00006 -0.00007 0.00009 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">3.06044 3.07841 3.54356 3.55421 2.40151 2.64463 1.94458 2.77927 2.62397 1.92977 2.58456 2.57424 2.88527 2.92203 2.09844 2.09520 2.68654 2.68251 2.64997 2.64953 2.09359 2.08495 2.66470 2.07262 2.67108 2.06997 2.06564 2.06828 2.69737 2.88148 2.65863 2.06898 2.08466 2.08604 2.08599 2.67765 2.06960 2.66754 2.07131 2.06616 2.10880 1.95086 1.91928 1.73712 1.89373 1.82856 2.13670 1.87549 2.08713 2.14053 2.06837 2.07420 2.05585 2.03816 1.89726 1.90217 1.86500 1.91025 1.84069 2.06869 2.13790 2.07587 2.07180 2.04672 2.16377 1.98781 1.91267 1.85195 1.89214 1.94558 1.87012 2.12125 2.08564 2.07629 2.10630 2.10790 2.06887 2.04308 2.10124 2.13864 2.05608 2.10498 2.12201 2.03942 2.10173 2.14103 2.13125 2.13257 2.01933 2.06438 2.10589 2.11292 1.90194 1.90258 1.98388 1.87109 1.90224 1.89886 2.08745 2.09083 2.10478 2.15890 2.01663 2.10766 2.05840 2.12168 2.10304 0.60764 -1.91224 2.85559 0.33571 -1.47020 2.29311 -0.54469 2.55323 -2.88598 0.21193 1.55429 -1.63098 0.55349 -2.63520 3.00203 -0.18667 -2.07554 2.08495 0.07127 1.05252 -1.07018 -3.08386 0.01235 -3.13643 -3.11567 0.01874 3.09118 -0.00216 -0.01854 3.12354 -2.76831 0.41474 1.40448 -1.69565 -0.59337 2.58969 1.07046 -3.07870 -1.02437 -3.08539 -0.95135 1.10297 -1.10039 1.03364 3.08797 -3.09876 0.04308 0.00287 -3.13848 3.09509 -0.06296 -0.00487 3.12026 3.09662 -0.06727 0.00185 3.12114 -3.09920 0.02691 -0.00381 3.12230 -0.00133 -3.12010 3.14001 0.02124 0.00526 -3.12070 -3.12023 0.03700 -3.06874 0.07007 0.02292 -3.12145 -0.95017 1.08659 -3.07533 2.19861 -2.04782 0.07345 -0.02342 3.13451 3.12096 -0.00429 0.00464 -3.12583 3.12976 -0.00071 0.01738 -3.13521 -3.12473 0.00587</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">0.000077 0.000009 0.009401 0.002523</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.456792e-08</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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 5 10 17 16 31 11 17 32 16 21 9 11 23 24 12 13 14 15 25 26 14 27 15 28 29 30 18 19 20 33 34 35 36 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.6195 1.629 1.8752 1.881 1.2708 1.3994 1.029 1.4707 1.3886 1.0212 1.3677 1.3622 1.5268 1.5462 1.1104 1.1087 1.4217 1.4195 1.4023 1.4021 1.1079 1.1033 1.4101 1.0968 1.4135 1.0954 1.0931 1.0945 1.4274 1.5248 1.4069 1.0949 1.1032 1.1039 1.1039 1.417 1.0952 1.4116 1.0961 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 2 2 3 3 5 1 1 16 11 11 17 16 9 9 9 11 11 23 8 8 12 1 1 14 6 6 6 8 8 25 9 9 14 9 9 15 10 10 12 10 10 13 5 5 7 4 4 6 16 16 20 17 17 17 34 34 35 18 18 22 7 7 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">3 5 10 5 10 10 16 31 31 17 32 32 21 11 23 24 23 24 24 12 13 13 14 15 15 8 25 26 25 26 26 14 27 27 15 28 28 12 29 29 13 30 30 7 18 18 6 19 19 20 33 33 34 35 36 35 36 36 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">120.8238 111.7724 109.9704 99.5284 108.4944 104.7812 122.4213 107.4546 119.595 122.6461 118.5047 118.8449 117.7919 116.781 108.7035 108.9844 106.8611 109.4468 105.4622 118.5232 122.4956 118.9395 118.7102 117.2584 123.9798 113.8902 109.5867 106.1095 108.4122 111.4765 107.15 121.539 119.4981 118.9629 120.6821 120.7751 118.5363 117.0568 120.3925 122.5376 117.8022 120.607 121.5847 116.8469 120.4257 122.6694 122.1111 122.1906 115.697 118.2812 120.6565 121.0621 108.9741 109.0122 113.669 107.2032 108.9869 108.7976 119.6032 119.7956 120.5945 123.6964 115.5437 120.7599 117.9365 121.5631 120.4973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 3 3 10 10 2 2 3 3 5 5 1 1 31 31 17 17 17 32 32 32 11 11 32 32 21 21 16 16 11 11 23 23 24 24 9 9 9 23 23 23 24 24 24 8 8 13 13 8 8 12 12 1 1 15 15 1 1 14 14 9 9 27 27 9 9 28 28 5 5 7 7 4 4 4 6 6 6 16 16 33 33 18 18 37 37 7 7 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 5 5 5 5 5 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 17 17 17 17 16 16 21 21 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">16 31 16 31 16 31 14 15 14 15 14 15 7 18 7 18 8 25 26 8 25 26 4 19 4 19 5 18 22 38 12 13 12 13 12 13 6 25 26 6 25 26 6 25 26 14 27 14 27 15 28 15 28 12 29 12 29 13 30 13 30 10 29 10 29 10 30 10 30 20 33 20 33 34 35 36 34 35 36 22 37 22 37 21 39 21 39 20 39 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">34.8278 -109.5627 163.6217 19.2312 -84.2336 131.3759 -31.2845 146.2079 -165.4249 12.0675 88.9833 -93.5243 31.6967 -150.9979 171.9955 -10.6992 -118.9448 119.4359 4.0607 60.2892 -61.3301 -176.7053 0.7131 -179.6967 -178.5184 1.0719 177.1191 -0.1207 -1.0666 178.9695 -158.6685 23.7055 80.4081 -97.2178 -34.0561 148.3179 61.3587 -176.3735 -58.6668 -176.7501 -54.4823 63.2245 -63.0192 59.2487 176.9554 -177.5468 2.4673 0.1652 -179.8207 177.3381 -3.6022 -0.2784 178.7813 177.4172 -3.8668 0.1055 178.8214 -177.5642 1.5492 -0.2165 178.8969 -0.0771 -178.7632 179.9088 1.2227 0.2994 -178.8049 -178.781 2.1147 -175.8319 4.0077 1.312 -178.8485 -54.5417 62.1552 -176.3009 125.8684 -117.4347 4.1092 -1.3413 179.5932 178.8198 -0.2457 0.2646 -179.0992 179.3225 -0.0412 0.999 -179.6302 -179.0389</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.364272"
                                 y3="-1.338111"
                                 z3="0.759563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.374081"
                                 y3="-1.591501"
                                 z3="-0.232818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.425994"
                                 y3="-2.035699"
                                 z3="2.031586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.990093"
                                 y3="-0.56248"
                                 z3="1.911476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.525685"
                                 y3="0.309519"
                                 z3="1.339265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.325797"
                                 y3="-0.060427"
                                 z3="-0.287422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.090345"
                                 y3="1.227731"
                                 z3="-0.779659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.151512"
                                 y3="-1.849784"
                                 z3="-1.598291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.791469"
                                 y3="-1.694077"
                                 z3="-0.975215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.790307"
                                 y3="-1.460448"
                                 z3="0.101721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.340557"
                                 y3="-1.483076"
                                 z3="-0.695873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.694861"
                                 y3="-1.422747"
                                 z3="-1.812756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.583615"
                                 y3="-1.849576"
                                 z3="0.404734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.587522"
                                 y3="-1.304749"
                                 z3="-1.27511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.300873"
                                 y3="-1.734672"
                                 z3="0.937373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.469262"
                                 y3="1.444211"
                                 z3="0.526701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.077524"
                                 y3="0.293755"
                                 z3="1.046315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.763867"
                                 y3="2.740313"
                                 z3="1.028237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.982321"
                                 y3="1.76942"
                                 z3="1.30841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.676778"
                                 y3="3.817268"
                                 z3="0.153572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.021408"
                                 y3="2.304703"
                                 z3="-1.603064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.302805"
                                 y3="3.610779"
                                 z3="-1.181748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.263664"
                                 y3="-2.913057"
                                 z3="-1.914732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.208367"
                                 y3="-1.264409"
                                 z3="-2.540503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.293836"
                                 y3="-1.684164"
                                 z3="-1.236311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.35018"
                                 y3="-2.125538"
                                 z3="0.221367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.837971"
                                 y3="-1.303796"
                                 z3="-2.884385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.428796"
                                 y3="-2.042182"
                                 z3="1.075748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.439492"
                                 y3="-1.087052"
                                 z3="-1.932775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.148852"
                                 y3="-1.868874"
                                 z3="2.015273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.800738"
                                 y3="0.457363"
                                 z3="2.319889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.279572"
                                 y3="0.623784"
                                 z3="-1.032402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.05696"
                                 y3="2.8817"
                                 z3="2.062863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.924768"
                                 y3="1.952084"
                                 z3="2.395083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.079212"
                                 y3="2.209064"
                                 z3="0.864332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.85176"
                                 y3="2.325729"
                                 z3="0.936094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.9019"
                                 y3="4.825021"
                                 z3="0.505889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.727089"
                                 y3="2.088552"
                                 z3="-2.637383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.239098"
                                 y3="4.442025"
                                 z3="-1.875443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H17N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2437999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N3O3S/c1-12(19)16-11-9-13-5-7-14(8-6-13)22(20,21)18-15-4-2-3-10-17-15/h2-8,10,16,18H,9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,18,12,13,14,15,8,21,11,17,9,10,16,6,7,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:39SO1O1O1NNN2CC3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s1;s6s8;s9;s9;s10s12;s10s13;s5s7;s4s6;s16;s17;s18;s7;s20s21;s8;s8;s11;s11;s12;s13;s14;s15;s5;s6;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.438312 0.000000 1.452061 2.494736 0.000000 6.504342 7.738730 6.584146 0.000000 1.754079 2.608658 2.447303 6.598725 0.000000 6.890985 7.850815 7.407171 2.280330 7.051651 0.000000 3.004627 3.145645 4.320386 6.886130 2.349994 6.562662 0.000000 6.020395 6.671926 6.657263 3.831297 6.747028 2.509805 6.133378 0.000000 4.517339 5.219634 5.190814 3.800979 5.292356 3.092683 4.862477 1.504056 0.000000 1.710289 2.608636 2.594372 5.189777 2.770530 5.318459 3.113396 4.310401 2.807123 0.000000 6.862510 7.729283 7.316463 2.787219 7.382443 1.480196 6.979398 1.537095 2.573014 5.192536 0.000000 3.997785 4.368177 4.989430 5.046634 4.827825 4.167284 3.981168 2.502697 1.406287 2.423297 3.813419 0.000000 3.996663 5.005180 4.331080 3.117375 4.735123 3.346595 4.936657 2.543700 1.404152 2.424612 2.991051 2.426794 0.000000 2.701453 2.988898 3.853376 5.626709 3.632808 5.163775 2.986202 3.792345 2.429220 1.400367 4.965207 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3539433 0.1664523 0.1415218</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-81.3213 102.1500 -65.5139 -15.4835 79.4644 -50.9525 17.8192 42.9672 -25.0189 2.4757</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.297126"
                                 y3="-1.050048"
                                 z3="0.883135">
                              <property dictRef="g:atomicType">
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                                 y3="0.766319"
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                                 x3="-0.843504"
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                                 id="a14"
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                                 x3="2.845643"
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                                 x3="-4.972649"
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                                 z3="1.67503">
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                                 y3="2.47545"
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                           <atom elementType="H"
                                 id="a33"
                                 x3="3.800378"
                                 y3="3.043559"
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.82116"
                                 y3="1.255841"
                                 z3="2.3795">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.079819"
                                 y3="1.572078"
                                 z3="2.225876">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.171155"
                                 y3="1.930386"
                                 z3="0.846407">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.345562"
                                 y3="4.812765"
                                 z3="0.178183">
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                           <atom elementType="H"
                                 id="a38"
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                                 y3="2.255701"
                                 z3="-2.857207">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.716831"
                                 y3="4.41966"
                                 z3="-2.258164">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H17N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2437999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N3O3S/c1-12(19)16-11-9-13-5-7-14(8-6-13)22(20,21)18-15-4-2-3-10-17-15/h2-8,10,16,18H,9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,18,12,13,14,15,8,21,11,17,9,10,16,6,7,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:39SO1O1O1NNN2CC3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s1;s6s8;s9;s9;s10s12;s10s13;s5s7;s4s6;s16;s17;s18;s7;s20s21;s8;s8;s11;s11;s12;s13;s14;s15;s5;s6;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.491132 0.000000 6.990162 7.991823 7.186024 2.352694 7.758115 2.069023 8.114149 2.203934 2.901108 5.237009 1.103300 4.297066 2.860895 5.319089 4.226891 8.464290 2.529526 9.686210 4.040741 10.478742 9.039280 10.192033 2.522621 3.109683 1.779194 0.000000 5.000110 5.194717 6.218016 6.095615 5.736897 4.687164 4.779497 2.718924 2.181660 3.395417 4.196548 1.096784 3.441125 2.165446 3.925647 5.778305 5.633010 7.078785 6.476479 7.454581 5.326716 6.680608 3.017418 2.441473 4.789849 4.795777 0.000000 4.976636 6.155501 5.026917 2.398145 5.758322 2.970502 6.507432 2.822484 2.192275 3.400354 2.701946 3.448577 1.095379 3.941576 2.162671 6.640024 2.847956 7.862837 4.099524 8.814961 7.612251 8.715255 3.343411 3.782611 3.752662 2.201426 4.358231 0.000000 2.946207 2.823706 4.463682 7.075457 3.706136 6.288872 2.718803 4.734465 3.473717 2.170780 6.039313 2.200292 3.938981 1.093089 3.454628 3.683661 6.813452 5.045979 7.463514 5.547757 3.547519 4.932526 5.073558 4.767250 6.876969 6.360242 2.529499 5.033837 0.000000 2.913972 4.336124 2.569416 4.333496 3.775859 5.144721 5.206622 4.774285 3.462019 2.174000 5.102911 3.922988 2.194641 3.457502 1.094486 4.959077 4.793586 6.136474 5.561510 7.310022 6.512921 7.488000 5.241907 5.558799 6.184065 4.706494 5.019745 2.510447 4.341268 0.000000 2.394294 3.459416 2.566306 7.628618 1.029020 8.009835 3.290809 7.726025 6.245463 3.705002 8.345685 5.842775 5.549404 4.642231 4.253866 2.107048 7.680480 2.659071 7.790146 4.052846 4.435085 4.792834 8.356323 8.083430 9.432474 8.289570 6.683082 6.199487 4.683226 4.005785 0.000000 7.490571 8.525733 8.065155 3.228097 7.612579 1.021192 7.455010 2.867932 3.536299 5.754461 2.153935 4.454561 3.975838 5.516778 5.132361 7.912726 2.083052 8.905703 2.587299 9.395774 8.042346 9.000693 3.845832 2.749443 2.534270 2.992474 4.650061 3.809354 6.359164 5.782787 8.249794 0.000000 4.473834 5.007184 5.002457 9.377692 2.708358 9.438445 3.435231 9.314880 7.924543 5.623402 9.978795 7.304138 7.491382 6.143367 6.361712 2.197692 9.174620 1.094861 8.961188 2.183477 3.867680 3.441813 10.053498 9.425938 11.017393 10.120322 7.915048 8.197023 5.875229 6.294687 2.479065 9.441698 0.000000 8.571045 9.985794 8.602270 2.738492 8.346677 3.218954 8.954897 5.680385 5.872845 7.231959 4.520404 6.959067 5.450784 7.597547 6.227320 8.903396 2.153105 9.618370 1.103173 10.315161 9.695524 10.362949 6.584874 5.968067 4.979071 4.559754 7.514393 4.809697 8.524327 6.304499 8.614588 3.403932 9.798847 0.000000 7.024524 8.462772 7.132380 2.785349 6.634985 3.168727 7.292237 5.229684 4.992144 5.832102 4.482492 5.876150 4.469146 6.275995 4.964221 7.164576 2.154121 7.848065 1.103877 8.573582 8.059752 8.684526 6.241307 5.511048 5.246616 4.582178 6.531444 4.082803 7.139282 5.041413 6.903165 3.314907 8.023777 1.776478 0.000000 8.041117 9.315426 8.408205 3.368166 7.718648 2.582506 7.884186 4.898900 5.117630 6.603927 4.052411 5.974329 5.065512 6.687602 5.879413 8.031752 2.212454 8.752435 1.103860 9.264652 8.453503 9.132349 5.926359 4.890839 4.520396 4.500478 6.358109 4.748217 7.501838 6.227947 8.159868 2.252611 9.099455 1.796633 1.795086 0.000000 6.250250 6.391205 7.175095 10.901350 4.615689 10.488928 3.928914 10.297415 9.056047 7.109313 11.087247 8.201495 8.971809 7.171372 8.046475 3.431582 10.444321 2.170261 10.095333 1.095189 3.426662 2.187880 11.065889 10.141829 12.023918 11.450309 8.517290 9.780829 6.642296 8.239362 4.781057 10.259681 2.516037 10.993622 9.256465 9.966069 0.000000 4.998582 4.691964 6.564437 9.307779 4.441100 8.229429 2.084405 7.243710 6.212112 4.983445 8.418089 4.975397 6.733839 4.219423 6.211152 3.308845 8.725271 3.868706 8.848510 3.429384 1.096092 2.185562 7.810567 6.872457 9.181537 8.980248 4.868281 7.756490 3.381145 6.932881 5.353388 7.931213 4.962502 9.930827 8.387870 8.576218 4.353168 0.000000 6.465372 6.280393 7.808079 10.885425 5.273222 9.967278 3.423160 9.419149 8.357497 6.875483 10.416549 7.267251 8.673765 6.434051 8.001407 3.876034 10.259358 3.442135 10.057826 2.196602 2.180504 1.093364 10.109127 9.042231 11.219346 10.966712 7.264334 9.610196 5.696041 8.513323 5.878560 9.595013 4.363704 11.067563 9.434146 9.738128 2.546688 2.527073 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3858071 0.1257490 0.1173132</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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 14535 NPrTT= 73665 LenC2= 12142 LenP2D= 37461.</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= 262 RedAO= T EigKep= 7.60D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39.</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">-1367.53930409526</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1366.85090500118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.688399094084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.76545734637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.914552345195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.88917969044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123722344064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.16070433709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271524646652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.22175249908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061048161995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23328068042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011528181338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23566370726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002383026840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23587543508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211727815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23589964886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024213778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23590900845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009359593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23583749658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000071511869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23583696083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000535748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23583814513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001184295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23583834969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23583843247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23583843445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23583843466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23583843472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.23583843470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1368.23583843</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.364444935798e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.117729404294e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.430536775257e+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=602845127.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227704 IEndB=      227704 NGot=   939524096 MDV=   345774562</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774562 LenY=   345705477</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=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.91584602e+00 2.29474712e+00 -1.41306979e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.072613290 0.089362543 0.005714710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.131276021 -0.034328999 -0.136222575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005329930 -0.090817416 0.155682741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005697133 -0.043960660 0.052755709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001612818 0.050570668 0.009450874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005050997 -0.013918257 0.007094763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004088411 -0.000320907 0.008400756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007431154 -0.006072492 -0.009119022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004878637 0.002222949 -0.005552300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062004642 -0.002442330 -0.027826306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010255008 -0.003093806 0.002384569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002532305 -0.000934959 0.002133385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007420652 -0.002803464 0.004493177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015080353 0.001779186 -0.013183983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006789676 -0.001837614 0.017592689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004144245 -0.006341011 -0.009645071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011748573 0.031639621 -0.051065300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000345387 -0.009943051 0.004576390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002057123 0.014347548 0.010377823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001705660 0.010995676 0.002394118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001682812 -0.004882906 -0.003360512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001418487 0.003979543 -0.008549158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002351709 0.002052231 0.001004698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000965346 -0.000231645 0.001169200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003931899 -0.000846390 0.001185002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001267775 0.010623788 -0.006742225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001186096 0.000571645 -0.005249638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002752869 0.000370241 -0.000259011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001073977 -0.000362174 0.003714556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001202925 -0.000002574 -0.000934130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002068106 -0.010809694 -0.003860585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000983974 0.008226234 -0.003241184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001978015 0.000637869 0.006954107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000068212 -0.002778474 -0.000970521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003788271 0.000878261 -0.003921357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003864024 0.000890347 -0.004302989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000749356 0.002514596 0.001493584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041409 0.000807354 0.000097946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000650956 0.004258522 -0.004664932</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.155682741</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029467560</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">-1368.31279429308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31284570520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051412119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31283206652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013638675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31284624748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014180956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31280739484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038852635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31280760858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31280762321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31280791072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31280804479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31280804687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31280804712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31280804722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31280804719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1368.31280805</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.362606222357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.936666473514e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.341497783877e+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=602845127.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227704 IEndB=      227704 NGot=   939524096 MDV=   345774562</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774562 LenY=   345705477</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=  34453 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="262">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="262">-88.305560 -18.766993 -18.762677 -18.735314 -14.041058 -14.036927 -14.006267 -10.008528 -9.992636 -9.957267 -9.947766 -9.946870 -9.936354 -9.933897 -9.929121 -9.928892 -9.927459 -9.924151 -9.923286 -9.918991 -9.917508 -9.908375 -7.895830 -5.915532 -5.914454 -5.912904 -0.978517 -0.949197 -0.895005 -0.881372 -0.852026 -0.828400 -0.804549 -0.741869 -0.739980 -0.702663 -0.696210 -0.690414 -0.668853 -0.634268 -0.594382 -0.590494 -0.571951 -0.566854 -0.543581 -0.533720 -0.505141 -0.490524 -0.470343 -0.454942 -0.451971 -0.441411 -0.431891 -0.428419 -0.421739 -0.411952 -0.409051 -0.403282 -0.394355 -0.391496 -0.390894 -0.380587 -0.374315 -0.367617 -0.359338 -0.350679 -0.344353 -0.341165 -0.334520 -0.330769 -0.317420 -0.306686 -0.295673 -0.268026 -0.264191 -0.249508 -0.246705 -0.241653 -0.239600 -0.236129 -0.224914 -0.217167 -0.208287 -0.206112 -0.097461 -0.073725 -0.065746 -0.054507 -0.043095 -0.027215 -0.018842 0.006774 0.020030 0.042376 0.068000 0.076298 0.079879 0.083849 0.096558 0.100567 0.101387 0.103910 0.120424 0.120717 0.121709 0.134538 0.135434 0.144312 0.145079 0.150960 0.154731 0.164415 0.166789 0.170856 0.177955 0.186647 0.198825 0.202699 0.210975 0.213383 0.220627 0.229722 0.231108 0.239748 0.246401 0.257209 0.266887 0.267368 0.275467 0.285447 0.290433 0.296859 0.304809 0.310232 0.314683 0.318764 0.321244 0.328244 0.331680 0.340406 0.343466 0.346201 0.356253 0.362773 0.368399 0.373129 0.378299 0.382697 0.388781 0.389520 0.391571 0.397230 0.405639 0.407692 0.409214 0.417810 0.429133 0.437635 0.442510 0.448749 0.459997 0.471904 0.488159 0.491875 0.501676 0.505688 0.518702 0.538907 0.549275 0.561000 0.571424 0.578118 0.587553 0.594196 0.602873 0.609035 0.610302 0.613995 0.615059 0.641708 0.648712 0.653570 0.658809 0.672167 0.699033 0.718052 0.739504 0.751360 0.765348 0.772508 0.792732 0.801388 0.812781 0.813346 0.821888 0.827744 0.867121 0.877225 0.882300 0.887340 0.895532 0.904247 0.909610 0.921931 0.934619 0.945555 0.955196 0.970892 0.989985 1.009068 1.019062 1.031173 1.051579 1.060828 1.067465 1.090196 1.095735 1.106756 1.114458 1.124865 1.148868 1.162305 1.213038 1.224365 1.238326 1.283352 1.319891 1.339504 1.383748 1.400325 1.420252 1.455982 1.507942 1.511773 1.594678 1.700205 5.066908 5.094684 5.146783 7.393284 22.282804 22.295137 22.390882 22.468423 22.520507 22.533420 22.553893 22.565633 22.603348 22.617297 22.618728 22.660067 22.710543 22.719251 22.776627 31.467266 31.474219 31.553939 41.429915 41.455129 41.558758 191.633964</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">121.098379 29.118413 29.118775 29.117734 22.045357 22.045982 22.045549 15.959294 15.957276 15.953074 15.958624 15.956123 15.956091 15.956483 15.954062 15.954134 15.955062 15.956630 15.954495 15.955570 15.953905 15.955335 18.408444 17.471059 17.476566 17.477514 2.556081 2.439678 1.894382 2.847766 2.097932 2.006345 1.534754 1.668942 1.639967 1.767313 1.650879 1.699243 1.635576 2.139099 1.624813 1.591187 1.607244 1.633850 1.594137 1.603117 1.349035 1.354822 1.505523 1.648744 1.402417 1.380597 1.418255 1.620387 1.614837 1.392149 1.335202 1.259810 1.448551 1.394637 1.759307 1.198480 1.404190 1.397340 1.222121 1.714535 1.402691 1.574771 1.318649 1.430446 1.371141 1.527101 1.327783 1.785688 1.594481 1.925273 1.489516 1.731468 1.853926 2.260316 1.991817 1.925811 2.333774 1.645288 2.975347 2.005567 1.656251 1.415950 1.879385 2.091991 2.528261 2.792808 2.848243 1.230625 1.379776 1.443003 1.879163 1.523697 1.266501 1.322920 1.264378 1.299552 1.316501 1.305268 1.355674 1.271662 1.224661 1.121398 1.138108 1.321714 1.337695 1.004000 1.370225 1.456167 1.376304 1.493566 1.328236 1.402699 1.338420 1.248045 1.269653 1.378498 1.547488 1.288260 1.400668 1.285435 1.280890 1.319472 1.484673 1.495113 1.595848 1.785955 1.733200 1.628831 1.699432 1.701843 1.518006 1.719650 1.584363 1.790544 2.241302 1.485138 1.744154 2.017012 1.845950 1.743105 1.852365 2.168261 2.133121 2.176156 2.387545 1.814247 1.927525 2.053635 2.347340 2.217682 1.536927 2.435760 2.069936 2.231617 2.143737 1.967849 2.060648 2.635999 2.407739 1.940801 2.145379 2.337726 2.373445 2.334752 2.390268 2.201985 2.391743 2.684482 2.765758 2.494599 2.354930 2.693670 2.278297 2.495364 2.408538 2.233566 2.272834 2.045202 2.350123 2.569630 2.519449 2.414162 2.453569 2.439932 2.622290 2.703135 2.732427 2.672333 2.872538 2.711140 2.730694 2.776176 2.844634 2.892795 2.745812 2.807757 2.924230 2.873378 2.797393 2.708874 2.952113 2.972501 2.930363 2.835057 3.064654 2.893382 2.762937 2.766179 2.856703 2.801249 2.744256 2.849792 2.843829 2.689876 2.817519 2.596325 2.637924 2.628140 2.963379 2.719264 3.730812 3.145926 3.116567 2.936908 4.629730 3.197251 3.327426 4.125228 4.467246 5.122731 13.862083 13.831070 13.866022 29.749301 57.408923 57.407616 57.406941 57.408212 57.414242 57.398850 57.404313 57.407393 57.385909 57.397001 57.395152 57.380794 57.385789 57.396837 57.384393 80.074301 80.070257 80.071185 105.855558 105.852694 105.845554 495.409807</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.362606222357D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10540.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T08:20:33.000+01:00</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.157586 -0.501365 -0.577903 -0.257082 -0.739575 -0.351688 -0.097604 -0.537346 0.544768 -0.132837 -0.404511 -0.436065 -0.376599 -0.161030 -0.289171 0.342065 0.280717 -0.348188 -0.802296 -0.145505 -0.324110 -0.207081 0.238836 0.210118 0.226067 0.251968 0.247008 0.290392 0.284124 0.283138 0.357766 0.289645 0.234056 0.260955 0.245769 0.237782 0.240241 0.232317 0.234639</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="262">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.970218 -0.491075 -0.546015 -0.292011 -0.633577 -0.358948 -0.066591 -0.514098 0.505087 -0.056680 -0.400982 -0.399250 -0.388047 -0.190732 -0.288351 0.280416 0.285141 -0.325309 -0.767843 -0.148557 -0.321246 -0.196525 0.238873 0.210321 0.228227 0.257649 0.239216 0.293131 0.292111 0.293591 0.336776 0.292227 0.231593 0.256216 0.258368 0.208740 0.239966 0.235274 0.232699</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.66493678e+00 2.44317560e+00 -1.73358812e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2318 6.2099 -4.4063</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7114</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.4833 -130.0688 -133.3164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.3504 16.6552 11.2128</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1395 1.5541 -1.6936 15.3504 16.6552 11.2128</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-87.7876 71.6799 -83.5716 23.0990 126.3520 -68.0470 21.6804 46.1736 -33.8254 -20.5838</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8260.5334 -2795.6385 -1492.8123 -1069.8080 506.3525 -816.7964 91.2820 182.6676 165.1092 -1680.1571 -1655.0226 -724.6220 232.8220 45.5586 -320.5698</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">-1368.312808</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.459E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.806E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.103709,1.1554091,-1.2591181,11.4126277,12.3826981,8.3364526</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H17N3O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6649368 2.4431756 -1.7335881</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.29712639"
                        y3="-1.05004833"
                        z3="0.88313543">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000102654 0.000018989 -0.000058232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000036520 -0.000009546 -0.000031048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000488 -0.000025544 0.000072126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002278 -0.000011423 0.000016373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000262 -0.000006652 -0.000003082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002286 -0.000002068 -0.000001099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005472 0.000001618 0.000016393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011669 0.000002634 -0.000002493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000228 0.000001614 -0.000012299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000086779 0.000010809 0.000050805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001987 0.000006270 0.000002750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000747 0.000001579 0.000003071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008111 -0.000002491 0.000011586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007346 -0.000003933 0.000002720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020841 0.000001372 -0.000015748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010286 -0.000007821 -0.000012543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004185 0.000020462 -0.000034877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006573 0.000011326 0.000006285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006862 -0.000003140 -0.000007893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001244 -0.000000116 0.000006896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003795 0.000013794 -0.000002226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000877 -0.000007118 0.000000867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000899 -0.000004856 0.000004140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003684 -0.000006232 -0.000003483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000068 -0.000002988 -0.000003424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001286 -0.000002922 -0.000001323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003937 -0.000002010 0.000002381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002027 0.000000316 -0.000001089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001811 -0.000001631 0.000001030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002240 0.000001366 0.000002818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008279 0.000016440 0.000002617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003025 -0.000002746 -0.000003546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001699 0.000001485 -0.000000004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001381 0.000000654 -0.000004326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002642 -0.000000584 -0.000004403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001622 -0.000000899 -0.000002805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001615 0.000000706 0.000000405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000005728 -0.000004190 0.000001485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001862 -0.000002522 0.000001194</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.42732376"
                        y3="-1.50168615"
                        z3="-0.18519933"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.26099891"
                        y3="-1.68996103"
                        z3="2.38071268"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.57989758"
                        y3="-1.16192326"
                        z3="2.04331139"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.44417605"
                        y3="0.76631889"
                        z3="1.32517462"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.74357815"
                        y3="-0.41166135"
                        z3="-0.15425647"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.50401738"
                        y3="1.51680521"
                        z3="-0.90888975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.29767419"
                        y3="-1.83817524"
                        z3="-1.66102755"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94736848"
                        y3="-1.59368959"
                        z3="-0.99158677"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5865565"
                        y3="-1.22120438"
                        z3="0.11971152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.55030548"
                        y3="-1.73782826"
                        z3="-0.76007436"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.84350441"
                        y3="-1.22054325"
                        z3="-1.80608041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.74342949"
                        y3="-1.77263943"
                        z3="0.40175615"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.44319734"
                        y3="-1.02899714"
                        z3="-1.26193691"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.46344358"
                        y3="-1.58941222"
                        z3="0.97276044"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.84564261"
                        y3="1.73414782"
                        z3="0.39752718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.75242123"
                        y3="-0.20980043"
                        z3="1.21952006"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.52605396"
                        y3="2.91193027"
                        z3="0.83030616"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.97264902"
                        y3="1.22861271"
                        z3="1.67502996"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.82995092"
                        y3="3.89628157"
                        z3="-0.12782673"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.83252849"
                        y3="2.47544983"
                        z3="-1.81924071"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.48294398"
                        y3="3.68285432"
                        z3="-1.48495009"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.29782724"
                        y3="-2.85798615"
                        z3="-2.10043145"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.40474068"
                        y3="-1.14597837"
                        z3="-2.52050053"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.43925377"
                        y3="-2.00247791"
                        z3="-1.36598502"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.50324348"
                        y3="-2.4534748"
                        z3="0.07832062"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.99136423"
                        y3="-1.07694047"
                        z3="-2.88332259"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.57671533"
                        y3="-2.04059483"
                        z3="1.06030688"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.2988646"
                        y3="-0.7230258"
                        z3="-1.8694389"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.28543219"
                        y3="-1.74222349"
                        z3="2.04180714"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.78205971"
                        y3="0.82144731"
                        z3="2.29557502"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.86452164"
                        y3="0.39303579"
                        z3="-0.77124031"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.80037836"
                        y3="3.04355865"
                        z3="1.88203882"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.82115999"
                        y3="1.25584137"
                        z3="2.3794996"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.07981911"
                        y3="1.57207785"
                        z3="2.22587629"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1711547"
                        y3="1.93038646"
                        z3="0.84640743"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.34556162"
                        y3="4.81276545"
                        z3="0.17818272"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.55729492"
                        y3="2.25570054"
                        z3="-2.85720703"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.71683148"
                        y3="4.41965981"
                        z3="-2.25816416"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2437999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17N3O3S/c1-12(19)16-11-9-13-5-7-14(8-6-13)22(20,21)18-15-4-2-3-10-17-15/h2-8,10,16,18H,9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,18,12,13,14,15,8,21,11,17,9,10,16,6,7,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:39SO1O1O1NNN2CC3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s1;s6s8;s9;s9;s10s12;s10s13;s5s7;s4s6;s16;s17;s18;s7;s20s21;s8;s8;s11;s11;s12;s13;s14;s15;s5;s6;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270227</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H17N3O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.29713"
                        y3="-1.05005"
                        z3="0.88314"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.42732"
                        y3="-1.50169"
                        z3="-0.1852"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.2610"
                        y3="-1.68996"
                        z3="2.38071"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.5799"
                        y3="-1.16192"
                        z3="2.04331"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.44418"
                        y3="0.76632"
                        z3="1.32518"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.74358"
                        y3="-0.41166"
                        z3="-0.15426"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.50402"
                        y3="1.51681"
                        z3="-0.90889"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.29767"
                        y3="-1.83818"
                        z3="-1.66103"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94737"
                        y3="-1.59369"
                        z3="-0.99159"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.58656"
                        y3="-1.2212"
                        z3="0.11971"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.5503"
                        y3="-1.73783"
                        z3="-0.76007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8435"
                        y3="-1.22054"
                        z3="-1.80608"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.74343"
                        y3="-1.77264"
                        z3="0.40176"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.4432"
                        y3="-1.0290"
                        z3="-1.26194"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.46344"
                        y3="-1.58941"
                        z3="0.97276"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.84564"
                        y3="1.73415"
                        z3="0.39753"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.75242"
                        y3="-0.2098"
                        z3="1.21952"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.52605"
                        y3="2.91193"
                        z3="0.83031"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.97265"
                        y3="1.22861"
                        z3="1.67503"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.82995"
                        y3="3.89628"
                        z3="-0.12783"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.83253"
                        y3="2.47545"
                        z3="-1.81924"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.48294"
                        y3="3.68285"
                        z3="-1.48495"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.29783"
                        y3="-2.85799"
                        z3="-2.10043"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.40474"
                        y3="-1.14598"
                        z3="-2.5205"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.43925"
                        y3="-2.00248"
                        z3="-1.36599"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.50324"
                        y3="-2.45348"
                        z3="0.07832"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.99136"
                        y3="-1.07694"
                        z3="-2.88332"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.57672"
                        y3="-2.0406"
                        z3="1.06031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.29887"
                        y3="-0.72303"
                        z3="-1.86944"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.28543"
                        y3="-1.74222"
                        z3="2.04181"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.78206"
                        y3="0.82145"
                        z3="2.29557"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.86452"
                        y3="0.39304"
                        z3="-0.77124"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.80038"
                        y3="3.04356"
                        z3="1.88204"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.82116"
                        y3="1.25584"
                        z3="2.3795"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.07982"
                        y3="1.57208"
                        z3="2.22588"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.17115"
                        y3="1.93039"
                        z3="0.84641"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.34556"
                        y3="4.81277"
                        z3="0.17818"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.5573"
                        y3="2.2557"
                        z3="-2.85721"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.71683"
                        y3="4.41966"
                        z3="-2.25816"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C15H17N3O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2437999999998</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/C15H17N3O3S/c1-12(19)16-11-9-13-5-7-14(8-6-13)22(20,21)18-15-4-2-3-10-17-15/h2-8,10,16,18H,9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,18,12,13,14,15,8,21,11,17,9,10,16,6,7,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:39SO1O1O1NNN2CC3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s1;s6s8;s9;s9;s10s12;s10s13;s5s7;s4s6;s16;s17;s18;s7;s20s21;s8;s8;s11;s11;s12;s13;s14;s15;s5;s6;s18;s19;s19;s19;s20;s21;s22;/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-19385.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=000270227-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">000270227</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000135 0.000048 0.084444 0.027715</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.294064e-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">1864.2496854768</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.297126"
                                 y3="-1.050048"
                                 z3="0.883135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.427324"
                                 y3="-1.501686"
                                 z3="-0.185199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.260999"
                                 y3="-1.689961"
                                 z3="2.380713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.579898"
                                 y3="-1.161923"
                                 z3="2.043311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.444176"
                                 y3="0.766319"
                                 z3="1.325175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.743578"
                                 y3="-0.411661"
                                 z3="-0.154256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.504017"
                                 y3="1.516805"
                                 z3="-0.90889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.297674"
                                 y3="-1.838175"
                                 z3="-1.661028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.947368"
                                 y3="-1.59369"
                                 z3="-0.991587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.586556"
                                 y3="-1.221204"
                                 z3="0.119712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.550305"
                                 y3="-1.737828"
                                 z3="-0.760074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.843504"
                                 y3="-1.220543"
                                 z3="-1.80608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.743429"
                                 y3="-1.772639"
                                 z3="0.401756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.443197"
                                 y3="-1.028997"
                                 z3="-1.261937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.463444"
                                 y3="-1.589412"
                                 z3="0.97276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.845643"
                                 y3="1.734148"
                                 z3="0.397527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.752421"
                                 y3="-0.2098"
                                 z3="1.21952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.526054"
                                 y3="2.91193"
                                 z3="0.830306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.972649"
                                 y3="1.228613"
                                 z3="1.67503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.829951"
                                 y3="3.896282"
                                 z3="-0.127827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.832528"
                                 y3="2.47545"
                                 z3="-1.819241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.482944"
                                 y3="3.682854"
                                 z3="-1.48495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.297827"
                                 y3="-2.857986"
                                 z3="-2.100431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.404741"
                                 y3="-1.145978"
                                 z3="-2.520501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.439254"
                                 y3="-2.002478"
                                 z3="-1.365985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.503243"
                                 y3="-2.453475"
                                 z3="0.078321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.991364"
                                 y3="-1.07694"
                                 z3="-2.883323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.576715"
                                 y3="-2.040595"
                                 z3="1.060307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.298865"
                                 y3="-0.723026"
                                 z3="-1.869439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.285432"
                                 y3="-1.742223"
                                 z3="2.041807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.78206"
                                 y3="0.821447"
                                 z3="2.295575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.864522"
                                 y3="0.393036"
                                 z3="-0.77124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.800378"
                                 y3="3.043559"
                                 z3="1.882039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.82116"
                                 y3="1.255841"
                                 z3="2.3795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.079819"
                                 y3="1.572078"
                                 z3="2.225876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.171155"
                                 y3="1.930386"
                                 z3="0.846407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.345562"
                                 y3="4.812765"
                                 z3="0.178183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.557295"
                                 y3="2.255701"
                                 z3="-2.857207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.716831"
                                 y3="4.41966"
                                 z3="-2.258164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H17N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2437999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N3O3S/c1-12(19)16-11-9-13-5-7-14(8-6-13)22(20,21)18-15-4-2-3-10-17-15/h2-8,10,16,18H,9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,18,12,13,14,15,8,21,11,17,9,10,16,6,7,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:39SO1O1O1NNN2CC3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s1;s6s8;s9;s9;s10s12;s10s13;s5s7;s4s6;s16;s17;s18;s7;s20s21;s8;s8;s11;s11;s12;s13;s14;s15;s5;s6;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.619463 0.000000 1.628967 2.824830 0.000000 6.975097 8.318491 6.869537 0.000000 1.875157 2.896836 2.679744 7.319252 0.000000 7.145294 8.243346 7.558056 2.327871 7.432372 0.000000 3.137338 3.238443 4.600423 8.128525 2.357511 7.537645 0.000000 6.196426 6.893250 6.874335 3.977882 6.976363 2.529020 6.743977 0.000000 4.671815 5.435627 5.393703 4.040698 5.497516 3.149144 5.431100 1.526843 0.000000 1.880999 2.870819 2.852300 5.513256 2.975591 5.398217 3.497338 4.317283 2.791864 0.000000 7.075344 8.001800 7.500713 2.862081 7.716332 1.470744 7.770344 1.546244 2.617185 5.237200 0.000000 4.138176 4.576709 5.233309 5.364875 4.955928 4.312005 4.416324 2.534849 1.421673 2.398697 3.886140 0.000000 4.132789 5.211009 4.467499 3.333652 4.983477 3.341004 5.529831 2.583612 1.419513 2.410904 3.038028 2.447287 0.000000 2.835283 3.207462 4.124340 6.014467 3.730982 5.339541 3.294348 3.848137 2.471188 1.402301 5.068468 1.410100 2.846438 0.000000 2.814195 4.060374 3.068392 4.274812 3.758712 4.580045 4.689884 3.877058 2.461850 1.402058 4.441528 2.828862 1.413499 2.475870 0.000000 2.878964 3.338944 3.999920 8.138458 1.399428 7.906025 1.367725 7.398614 5.998091 3.730249 8.251952 5.214968 5.775565 4.020017 4.725146 0.000000 7.107411 8.399431 7.261357 1.270801 7.263262 1.388556 7.756751 3.614616 3.830466 5.544113 2.508887 5.045343 3.487870 5.815768 4.512155 7.885758 0.000000 4.148533 4.530012 5.018120 9.152820 2.453365 8.966740 2.452700 8.679488 7.319717 5.121366 9.453948 6.566651 7.063731 5.423319 6.016516 1.427385 8.856062 0.000000 7.659571 9.026324 7.832096 2.450418 7.439449 2.467643 7.915822 4.831150 4.922252 6.270995 3.861072 5.930121 4.588747 6.561552 5.363523 7.938090 1.524802 8.704888 0.000000 5.276152 5.413267 6.321431 10.051111 3.718636 9.595023 2.833738 9.275653 8.016439 6.063790 10.117886 7.130190 7.967414 6.083969 7.052473 2.433040 9.608973 1.406883 9.372967 0.000000 4.474218 4.340678 5.942803 9.115583 3.599903 8.276773 1.362226 7.497451 6.331692 4.740167 8.566199 5.212845 6.627101 4.277925 5.931425 2.337469 8.600935 2.773372 8.642067 2.423736 0.000000 5.423500 5.345269 6.730798 10.046388 4.181150 9.285013 2.445795 8.745830 7.587728 5.917245 9.718144 6.547105 7.786979 5.611714 7.029303 2.783402 9.502008 2.440613 9.354455 1.416950 1.411600 0.000000 6.593467 7.122873 7.235018 4.657353 7.605325 3.444169 7.363420 1.110446 2.156784 4.764087 2.149421 2.965057 3.139279 4.247768 4.368925 8.066580 4.488965 9.404600 5.810286 10.015814 8.130551 9.441412 0.000000 6.641177 7.228919 7.511220 4.712709 7.256441 2.816171 6.678407 1.108735 2.159157 4.786109 2.182133 2.660055 3.419393 4.050222 4.588108 7.475113 4.084168 8.702324 5.069467 9.137289 7.246381 8.475269 1.766030 0.000000 8.112782 8.958865 8.569090 3.615014 8.778214 2.117298 8.699991 2.168043 3.535612 6.255243 1.107880 4.682523 4.103274 5.963365 5.513532 9.258070 3.220290 10.457143 4.461551 11.056517 9.416988 10.580301 2.420127 2.491133 0.000000 6.990161 7.991823 7.186023 2.352694 7.758115 2.069023 8.114148 2.203934 2.901108 5.237009 1.103300 4.297066 2.860895 5.319088 4.226890 8.464290 2.529526 9.686210 4.040742 10.478742 9.039280 10.192033 2.522621 3.109683 1.779195 0.000000 5.000110 5.194717 6.218017 6.095615 5.736898 4.687165 4.779497 2.718924 2.181660 3.395418 4.196549 1.096785 3.441125 2.165446 3.925647 5.778306 5.633010 7.078784 6.476480 7.454581 5.326715 6.680608 3.017419 2.441474 4.789850 4.795777 0.000000 4.976635 6.155501 5.026917 2.398146 5.758322 2.970502 6.507432 2.822485 2.192275 3.400354 2.701946 3.448577 1.095379 3.941575 2.162671 6.640025 2.847956 7.862836 4.099525 8.814961 7.612251 8.715255 3.343411 3.782612 3.752662 2.201426 4.358232 0.000000 2.946206 2.823706 4.463682 7.075457 3.706136 6.288873 2.718803 4.734465 3.473717 2.170780 6.039313 2.200291 3.938980 1.093090 3.454628 3.683661 6.813452 5.045979 7.463514 5.547758 3.547519 4.932526 5.073558 4.767251 6.876970 6.360242 2.529499 5.033838 0.000000 2.913972 4.336124 2.569416 4.333496 3.775858 5.144721 5.206621 4.774285 3.462019 2.173999 5.102911 3.922987 2.194641 3.457501 1.094487 4.959077 4.793586 6.136473 5.561510 7.310022 6.512920 7.487999 5.241907 5.558799 6.184065 4.706494 5.019746 2.510447 4.341268 0.000000 2.394293 3.459415 2.566305 7.628618 1.029019 8.009835 3.290809 7.726025 6.245463 3.705002 8.345685 5.842774 5.549404 4.642232 4.253866 2.107048 7.680480 2.659071 7.790146 4.052846 4.435086 4.792834 8.356322 8.083431 9.432475 8.289570 6.683082 6.199487 4.683226 4.005784 0.000000 7.490571 8.525733 8.065156 3.228096 7.612579 1.021192 7.455010 2.867933 3.536300 5.754461 2.153936 4.454561 3.975838 5.516778 5.132360 7.912727 2.083051 8.905703 2.587299 9.395774 8.042346 9.000693 3.845832 2.749443 2.534270 2.992474 4.650062 3.809355 6.359165 5.782787 8.249794 0.000000 4.473834 5.007184 5.002457 9.377692 2.708358 9.438444 3.435231 9.314880 7.924543 5.623402 9.978794 7.304138 7.491382 6.143367 6.361713 2.197692 9.174620 1.094862 8.961188 2.183477 3.867681 3.441813 10.053498 9.425939 11.017393 10.120321 7.915048 8.197023 5.875229 6.294687 2.479065 9.441698 0.000000 8.571044 9.985795 8.602270 2.738492 8.346677 3.218954 8.954897 5.680386 5.872846 7.231958 4.520404 6.959067 5.450785 7.597547 6.227319 8.903396 2.153105 9.618370 1.103173 10.315162 9.695524 10.362949 6.584874 5.968067 4.979071 4.559754 7.514393 4.809697 8.524327 6.304499 8.614589 3.403932 9.798847 0.000000 7.024523 8.462772 7.132380 2.785349 6.634985 3.168726 7.292236 5.229684 4.992144 5.832101 4.482492 5.876150 4.469146 6.275994 4.964221 7.164576 2.154120 7.848065 1.103877 8.573582 8.059751 8.684526 6.241307 5.511048 5.246616 4.582178 6.531444 4.082803 7.139282 5.041413 6.903165 3.314906 8.023776 1.776478 0.000000 8.041117 9.315426 8.408206 3.368166 7.718649 2.582505 7.884186 4.898899 5.117630 6.603926 4.052410 5.974329 5.065512 6.687601 5.879412 8.031753 2.212453 8.752436 1.103860 9.264653 8.453503 9.132349 5.926358 4.890839 4.520395 4.500478 6.358109 4.748217 7.501838 6.227947 8.159869 2.252610 9.099456 1.796633 1.795086 0.000000 6.250250 6.391205 7.175095 10.901350 4.615689 10.488928 3.928914 10.297415 9.056047 7.109313 11.087247 8.201494 8.971808 7.171372 8.046475 3.431581 10.444321 2.170261 10.095333 1.095189 3.426663 2.187880 11.065889 10.141830 12.023919 11.450309 8.517290 9.780828 6.642296 8.239361 4.781057 10.259681 2.516037 10.993623 9.256465 9.966069 0.000000 4.998582 4.691965 6.564438 9.307779 4.441101 8.229430 2.084405 7.243709 6.212112 4.983445 8.418089 4.975397 6.733839 4.219424 6.211152 3.308845 8.725271 3.868706 8.848511 3.429384 1.096091 2.185562 7.810567 6.872457 9.181537 8.980248 4.868281 7.756490 3.381146 6.932880 5.353388 7.931213 4.962502 9.930827 8.387870 8.576219 4.353168 0.000000 6.465371 6.280393 7.808079 10.885425 5.273222 9.967277 3.423160 9.419148 8.357496 6.875483 10.416548 7.267250 8.673764 6.434051 8.001407 3.876034 10.259357 3.442135 10.057826 2.196601 2.180504 1.093365 10.109126 9.042231 11.219346 10.966712 7.264333 9.610196 5.696041 8.513323 5.878560 9.595012 4.363704 11.067563 9.434145 9.738128 2.546688 2.527072 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H17N3O3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.837474"
                                 y3="-1.820884"
                                 z3="-0.535449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.80273"
                                 y3="-2.428584"
                                 z3="0.614178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.528012"
                                 y3="-2.661706"
                                 z3="-1.895884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.739875"
                                 y3="0.146802"
                                 z3="-1.767792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.552444"
                                 y3="-0.260584"
                                 z3="-1.290759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.55215"
                                 y3="1.277092"
                                 z3="0.258581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.952779"
                                 y3="0.802376"
                                 z3="0.775084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.58941"
                                 y3="-0.263638"
                                 z3="2.017906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.264261"
                                 y3="-0.598707"
                                 z3="1.337493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.2005"
                                 y3="-1.282491"
                                 z3="0.218613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.77806"
                                 y3="0.087514"
                                 z3="1.09342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.064539"
                                 y3="-0.476323"
                                 z3="2.090381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.191469"
                                 y3="-1.073108"
                                 z3="0.00158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.188712"
                                 y3="-0.817827"
                                 z3="1.541639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.948459"
                                 y3="-1.424757"
                                 z3="-0.572223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.289248"
                                 y3="0.665222"
                                 z3="-0.543495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.554445"
                                 y3="1.229716"
                                 z3="-1.129164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.298581"
                                 y3="1.458385"
                                 z3="-1.167648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.310589"
                                 y3="2.558345"
                                 z3="-1.836484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.950059"
                                 y3="2.437031"
                                 z3="-0.394893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.616965"
                                 y3="1.740773"
                                 z3="1.505786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.612015"
                                 y3="2.588365"
                                 z3="0.972795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.904694"
                                 y3="-1.133835"
                                 z3="2.631455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.42587"
                                 y3="0.562646"
                                 z3="2.738879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.677216"
                                 y3="0.240454"
                                 z3="1.722329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.004993"
                                 y3="-0.737058"
                                 z3="0.396387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.109836"
                                 y3="-0.107917"
                                 z3="3.122448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.094529"
                                 y3="-1.160316"
                                 z3="-0.612205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.123124"
                                 y3="-0.71157"
                                 z3="2.098799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.877368"
                                 y3="-1.810252"
                                 z3="-1.594104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.846904"
                                 y3="-0.4889"
                                 z3="-2.249949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.375435"
                                 y3="2.170407"
                                 z3="0.720744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.554582"
                                 y3="1.307984"
                                 z3="-2.221481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.133243"
                                 y3="2.742115"
                                 z3="-2.548144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.379519"
                                 y3="2.486776"
                                 z3="-2.425153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.231552"
                                 y3="3.41839"
                                 z3="-1.149038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.723744"
                                 y3="3.064119"
                                 z3="-0.850536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.330611"
                                 y3="1.80733"
                                 z3="2.561716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.108165"
                                 y3="3.328472"
                                 z3="1.606454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H17N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2437999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N3O3S/c1-12(19)16-11-9-13-5-7-14(8-6-13)22(20,21)18-15-4-2-3-10-17-15/h2-8,10,16,18H,9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,18,12,13,14,15,8,21,11,17,9,10,16,6,7,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:39SO1O1O1NNN2CC3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s1;s6s8;s9;s9;s10s12;s10s13;s5s7;s4s6;s16;s17;s18;s7;s20s21;s8;s8;s11;s11;s12;s13;s14;s15;s5;s6;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3858071 0.1257490 0.1173132</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= 14535 NPrTT= 73665 LenC2= 12142 LenP2D= 37461.</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= 262 RedAO= T EigKep= 7.60D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 245 246 246 246 246 MxSgAt= 39 MxSgA2= 39.</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">-1367.56610194015</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1366.61699325668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.949108683463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.74461269506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.127619438374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.00962502257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.265012327515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.17226221717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162637194594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.27168367710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099421459940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.29808845848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026404781377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31018574246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012097283981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31250056830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002314825841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31270614886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205580558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31272413363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017984766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31278296800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058834374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31278026849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002699512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31278393063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003662135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31278374996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000180671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31278395715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31278398199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31278398344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31278398363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31278398361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.31278398369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</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">-1368.31278398</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.362606265441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.936666375001e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.341497640099e+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=602845559.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228136 IEndB=      228136 NGot=   939524096 MDV=   345774130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774130 LenY=   345705045</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=  34453 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523440 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=602629088.</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= 34453 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.67D+02 8.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.05D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 7.66D-01 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 5.34D-04 1.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 8.43D-08 2.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.00D-12 2.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.50D-15 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 576 with 120 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 220.77 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">258.424 -33.731 191.059 9.899 21.085 212.817</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">416.058 -63.796 369.484 -13.128 83.852 506.130</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">PT3597.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T08:35:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-88.30556 -18.76699 -18.76268 -18.73531 -14.04106 -14.03692 -14.00626 -10.00852 -9.99263 -9.95727 -9.94777 -9.94687 -9.93635 -9.93390 -9.92913 -9.92889 -9.92746 -9.92416 -9.92329 -9.91899 -9.91751 -9.90837 -7.89583 -5.91553 -5.91445 -5.91290 -0.97852 -0.94920 -0.89500 -0.88137 -0.85203 -0.82840 -0.80456 -0.74187 -0.73998 -0.70266 -0.69621 -0.69041 -0.66886 -0.63427 -0.59438 -0.59049 -0.57195 -0.56685 -0.54358 -0.53372 -0.50514 -0.49053 -0.47034 -0.45494 -0.45197 -0.44141 -0.43189 -0.42842 -0.42174 -0.41195 -0.40905 -0.40328 -0.39436 -0.39150 -0.39089 -0.38059 -0.37432 -0.36762 -0.35934 -0.35068 -0.34435 -0.34117 -0.33452 -0.33077 -0.31742 -0.30669 -0.29568 -0.26803 -0.26419 -0.24951 -0.24671 -0.24166 -0.23960 -0.23613 -0.22491 -0.21717 -0.20828 -0.20611</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.09746 -0.07373 -0.06574 -0.05451 -0.04310 -0.02722 -0.01885 0.00677 0.02004 0.04237 0.06800 0.07629 0.07988 0.08384 0.09654 0.10056 0.10137 0.10390 0.12041 0.12071 0.12170 0.13453 0.13542 0.14431 0.14509 0.15095 0.15473 0.16441 0.16678 0.17085 0.17795 0.18662 0.19880 0.20269 0.21095 0.21336 0.22059 0.22971 0.23110 0.23973 0.24639 0.25709 0.26691 0.26734 0.27546 0.28545 0.29044 0.29686 0.30480 0.31023 0.31470 0.31878 0.32121 0.32825 0.33166 0.34040 0.34347 0.34621 0.35624 0.36277 0.36839 0.37310 0.37830 0.38271 0.38879 0.38955 0.39156 0.39724 0.40562 0.40765 0.40920 0.41780 0.42915 0.43762 0.44249 0.44872 0.45999 0.47191 0.48815 0.49187 0.50165 0.50570 0.51871 0.53891 0.54928 0.56101 0.57145 0.57814 0.58757 0.59421 0.60288 0.60906 0.61029 0.61400 0.61508 0.64172 0.64874 0.65357 0.65883 0.67220 0.69904 0.71804 0.73950 0.75136 0.76533 0.77252 0.79273 0.80138 0.81278 0.81334 0.82188 0.82772 0.86710 0.87721 0.88229 0.88733 0.89550 0.90423 0.90960 0.92192 0.93462 0.94556 0.95518 0.97089 0.98997 1.00907 1.01908 1.03116 1.05157 1.06085 1.06749 1.09019 1.09569 1.10676 1.11446 1.12486 1.14888 1.16228 1.21301 1.22434 1.23832 1.28333 1.31991 1.33949 1.38374 1.40031 1.42025 1.45598 1.50794 1.51175 1.59466 1.70020 5.06690 5.09468 5.14677 7.39327 22.28280 22.29513 22.39089 22.46842 22.52050 22.53342 22.55389 22.56563 22.60335 22.61729 22.61873 22.66006 22.71054 22.71925 22.77663 31.46727 31.47422 31.55394 41.42992 41.45512 41.55876 191.63396</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.970214 -0.491094 -0.545990 -0.292030 -0.633641 -0.358954 -0.066559 -0.514186 0.505096 -0.056684 -0.401135 -0.399307 -0.387763 -0.190774 -0.288464 0.280470 0.285240 -0.325082 -0.767853 -0.148666 -0.321439 -0.196499 0.238909 0.210350 0.228279 0.257682 0.239220 0.293043 0.292080 0.293672 0.336781 0.292225 0.231556 0.256219 0.258358 0.208743 0.239997 0.235277 0.232711</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.970214 -0.491094 -0.545990 -0.292030 -0.296860 -0.066728 -0.066559 -0.064927 0.505096 -0.056684 0.084826 -0.160087 -0.094721 0.101306 0.005207 0.280470 0.285240 -0.093526 -0.044533 0.091331 -0.086162 0.036212</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">6.94376834e-01 3.11686726e+00 1.24495772e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.58424302e+02 -3.37308392e+01 1.91058653e+02 9.89902323e+00 2.10853678e+01 2.12816726e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.3133 -4.5274 -4.0956 -0.0021 -0.0015 -0.0009 7.3396 24.6182 27.7022</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">7.1003 24.4963 27.5804 46.7820 57.9649 62.5038 66.7179 78.8491 90.3465 114.5897 133.4404 156.7416 171.4870 190.0010 216.9168 237.7413 249.5108 275.0906 299.6226 317.4474 355.6220 394.3470 407.0696 408.9169 416.8275 431.3794 456.9501 496.0472 510.9577 513.6383 562.6325 583.5023 591.4479 598.0035 604.6353 620.7335 623.5034 703.2116 706.6666 738.0919 752.9567 774.2473 807.9060 815.0662 843.4732 852.8266 863.9604 866.3689 906.6715 947.8730 948.6884 957.3254 958.5399 968.0553 984.5879 987.7627 988.3676 997.4970 1038.8269 1041.2534 1055.0746 1058.5081 1094.7849 1106.3587 1127.7932 1165.2902 1194.9227 1202.4285 1205.1486 1207.2740 1246.1576 1263.1368 1306.3337 1311.3302 1320.8436 1342.0561 1347.6048 1366.9111 1386.8679 1388.0357 1406.1953 1418.0982 1448.5289 1450.5573 1453.4396 1466.2355 1474.1461 1483.8052 1495.8061 1555.6812 1580.9837 1590.7569 1597.1494 1615.2393 2962.2322 2993.2915 2996.4803 3010.5947 3076.1952 3096.6458 3102.8259 3127.3886 3131.1025 3136.8985 3138.5349 3156.8455 3164.5262 3178.5870 3180.0352 3483.8863 3552.8892</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.7806 4.8547 4.1842 4.3816 2.8506 2.6359 3.1909 2.8762 4.7704 6.9835 3.8459 5.2288 4.0466 5.8456 9.0527 7.4873 7.4227 4.4841 4.1366 2.4948 5.3702 7.0459 2.8888 3.6187 3.4882 5.7658 1.5830 2.6003 3.1522 2.8203 1.8247 3.4563 4.6038 4.2976 2.1406 6.3642 6.1856 2.9153 3.1735 1.9131 4.3131 2.1516 2.2778 3.3486 1.5169 5.2466 1.8126 1.3424 2.3283 2.6049 2.5027 1.8784 6.2210 1.8168 1.3294 1.5489 2.4885 1.9572 2.2819 1.6529 2.4284 2.2579 1.6098 3.1353 1.3932 1.0722 1.2419 1.8468 1.5090 1.2684 1.2661 1.9411 1.3112 1.9234 3.9217 1.6819 2.0548 1.3477 5.1561 1.2531 2.2800 2.1911 1.0668 1.1027 2.3223 1.1091 1.8241 1.3658 1.5967 5.7113 5.8323 6.3790 6.2861 5.9981 1.0609 1.0669 1.0364 1.0992 1.0956 1.0996 1.0991 1.0903 1.0888 1.0912 1.0887 1.0953 1.0951 1.1007 1.0947 1.0775 1.0777</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0002 0.0017 0.0019 0.0056 0.0056 0.0061 0.0084 0.0105 0.0229 0.0540 0.0403 0.0757 0.0701 0.1243 0.2510 0.2493 0.2723 0.1999 0.2188 0.1481 0.4001 0.6456 0.2820 0.3565 0.3571 0.6322 0.1947 0.3770 0.4849 0.4384 0.3403 0.6933 0.9489 0.9055 0.4611 1.4448 1.4168 0.8494 0.9337 0.6141 1.4407 0.7599 0.8760 1.3107 0.6359 2.2483 0.7972 0.5937 1.1277 1.3789 1.3271 1.0143 3.3677 1.0031 0.7593 0.8904 1.4323 1.1474 1.4509 1.0558 1.5927 1.4905 1.1368 2.2611 1.0441 0.8578 1.0448 1.5732 1.2913 1.0892 1.1584 1.8247 1.3184 1.9487 4.0311 1.7848 2.1986 1.4836 5.8431 1.4225 2.6563 2.5961 1.3188 1.3671 2.8904 1.4049 2.3355 1.7718 2.1048 8.1438 8.5890 9.5106 9.4477 9.2201 5.4848 5.6323 5.4828 5.8698 6.1085 6.2124 6.2343 6.2827 6.2891 6.3263 6.3185 6.4312 6.4613 6.5519 6.5225 7.7054 8.0150</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,18,12,13,14,15,8,21,11,17,9,10,16,6,7,5,4,2,3,1/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1,21.1/rA:39SO1O1O1NNN2CC3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s8;s1;s6s8;s9;s9;s10s12;s10s13;s5s7;s4s6;s16;s17;s18;s7;s20s21;s8;s8;s11;s11;s12;s13;s14;s15;s5;s6;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
