<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000055987</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-0.4004"
                        y3="2.3744"
                        z3="1.5202"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.8004"
                        y3="3.6245"
                        z3="0.1249"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.1916"
                        y3="1.0560"
                        z3="1.2057"/>
                  <atom elementType="N" id="a4" x3="1.9108" y3="1.1410" z3="1.0089"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.2475"
                        y3="-1.1619"
                        z3="-0.1151"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.3347"
                        y3="0.0629"
                        z3="-0.7109"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.5433"
                        y3="1.8368"
                        z3="-0.8005"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.6644"
                        y3="2.4737"
                        z3="-1.0267"/>
                  <atom elementType="C" id="a9" x3="3.0731" y3="0.6621" z3="0.3658"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8738"
                        y3="-0.3086"
                        z3="0.9677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0704"
                        y3="-1.9085"
                        z3="-0.2467"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0279"
                        y3="-3.2647"
                        z3="0.1026"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4174"
                        y3="1.1719"
                        z3="-0.8863"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.0185"
                        y3="-0.7697"
                        z3="0.3175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.9108"
                        y3="-1.2932"
                        z3="-0.7357"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.8461"
                        y3="-3.9927"
                        z3="-0.0351"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.5294"
                        y3="-0.8722"
                        z3="2.3079"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2439"
                        y3="-3.9561"
                        z3="0.6279"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.5619"
                        y3="0.7106"
                        z3="-1.5365"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.3625"
                        y3="-0.2601"
                        z3="-0.9346"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.2709"
                        y3="-2.0214"
                        z3="-0.8734"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.3032"
                        y3="-3.3710"
                        z3="-0.5232"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.7928"
                        y3="1.7253"
                        z3="0.4809"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.8388"
                        y3="2.4153"
                        z3="-0.7385"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.8221"
                        y3="1.1187"
                        z3="0.0341"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.2585"
                        y3="2.8068"
                        z3="0.0993"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8501"
                        y3="1.9552"
                        z3="-1.3775"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.6543"
                        y3="-1.5246"
                        z3="0.7724"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.9020"
                        y3="-0.2546"
                        z3="-1.0398"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.8029"
                        y3="-5.0450"
                        z3="0.2327"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.9196"
                        y3="1.0115"
                        z3="2.0166"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.1133"
                        y3="-1.5963"
                        z3="0.1750"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6148"
                        y3="-0.1015"
                        z3="3.0809"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.5122"
                        y3="-1.2786"
                        z3="2.3074"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.1998"
                        y3="-1.6924"
                        z3="2.5875"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.5936"
                        y3="-3.4742"
                        z3="1.5469"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.0426"
                        y3="-5.0055"
                        z3="0.8698"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.0451"
                        y3="-3.9433"
                        z3="-0.1185"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.8354"
                        y3="1.1134"
                        z3="-2.5074"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.2549"
                        y3="-0.6175"
                        z3="-1.4400"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.1643"
                        y3="-1.5398"
                        z3="-1.2599"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.2234"
                        y3="-3.9378"
                        z3="-0.6316"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.1016"
                        y3="0.1089"
                        z3="-1.6972"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.4851"
                        y3="2.2873"
                        z3="-1.7659"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.8692"
                        y3="2.7813"
                        z3="-0.7784"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C 18 H 19 N 5 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.3554999999997</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/C18H19N5OS2/c1-12-7-3-5-9-14(12)19-17-22-23-18(26-17)25-11-16(24)21-20-15-10-6-4-8-13(15)2/h3-10,19-21H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,22,19,21,14,16,13,15,24,10,12,9,11,25,23,26,4,5,6,7,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.1/rA:45SSO1NNNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s4;s9;s5;s11;s9;s10;s11;s12;s10;s12;s13;s14s19;s15;s16s21;s1s4s7;s2;s3s6s24;s1s2s8;s13;s14;s15;s16;s4;s5;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s6;s24;s24;/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-3506.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=000055987.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000055987</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 16 14 14 14 14 14 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 2 2 2 2 2 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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="47">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 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">23 26 24 26 25 9 23 31 6 11 32 25 43 8 23 26 10 13 14 17 12 15 16 18 19 27 20 28 21 29 22 30 33 34 35 36 37 38 20 39 40 22 41 42 25 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.7103 1.7153 1.8127 1.7455 1.2301 1.412 1.3675 1.016 1.3648 1.4001 1.0112 1.381 1.0145 1.384 1.3102 1.316 1.3949 1.3951 1.3949 1.4941 1.4011 1.4009 1.3948 1.4942 1.3948 1.0847 1.3949 1.0868 1.3949 1.0822 1.3949 1.0867 1.0949 1.0954 1.0956 1.095 1.0956 1.0951 1.3948 1.0861 1.0861 1.3947 1.086 1.0862 1.5094 1.0941 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">23 24 9 9 23 6 6 11 5 5 25 8 7 4 4 10 9 9 14 5 5 12 11 11 16 9 9 19 10 10 20 11 11 21 12 12 22 10 10 10 33 33 34 12 12 12 36 36 37 13 13 20 14 14 19 15 15 22 16 16 21 1 1 4 2 2 2 25 25 44 3 3 6 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">26 26 23 31 31 11 32 32 25 43 43 23 26 10 13 13 14 17 17 12 15 15 16 18 18 19 27 27 20 28 28 21 29 29 22 30 30 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 19 40 40 22 41 41 21 42 42 4 7 7 25 44 45 44 45 45 6 24 24 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">86.6353 100.7513 129.9417 113.6626 116.3898 119.4211 117.1334 121.1807 118.2371 116.7702 124.8108 111.419 111.7522 120.797 119.2078 119.9951 119.9984 121.1476 118.854 121.2132 119.6385 119.1483 120.4165 120.7206 118.8629 120.003 122.7676 117.1851 120.0014 120.9717 119.0268 120.4266 121.7584 117.7994 120.0016 120.9809 119.0175 110.4734 110.7073 111.7316 109.5063 107.4012 106.8935 110.5672 111.7968 110.511 107.152 109.4652 107.2248 119.9993 120.0446 119.9537 120.0027 120.0079 119.9892 120.0012 120.0354 119.962 120.0058 120.0254 119.9688 119.8605 115.4137 124.7258 108.8372 109.8843 109.4926 112.1218 108.4461 108.0184 125.5097 121.8688 112.6121 123.22 114.7798 122.0002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">26 26 23 23 26 26 26 24 24 23 23 31 31 9 9 31 31 11 11 32 32 6 6 32 32 5 5 43 43 23 8 8 7 7 4 4 13 13 4 4 10 10 9 9 17 17 9 9 9 14 14 14 5 5 15 15 5 5 12 12 11 11 18 18 11 11 11 16 16 16 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 39 39 15 15 41 41 2 2 44 44 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">23 23 26 26 24 24 24 26 26 9 9 9 9 23 23 23 23 6 6 6 6 11 11 11 11 25 25 25 25 8 23 23 26 26 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">4 7 2 8 25 44 45 1 8 10 13 10 13 1 7 1 7 25 43 25 43 12 15 12 15 3 24 3 24 26 1 4 1 2 14 17 14 17 19 27 19 27 20 28 20 28 33 34 35 33 34 35 16 18 16 18 21 29 21 29 22 30 22 30 36 37 38 36 37 38 20 39 20 39 19 40 19 40 22 41 22 41 21 42 21 42 14 40 14 40 16 42 16 42 3 6 3 6 3 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">179.9974 -0.0191 179.9935 0.0108 60.0002 -63.1272 178.3858 -119.986 59.9955 -156.6249 23.397 22.4509 -157.5272 -173.0862 6.9319 7.8587 -172.1231 -132.93 51.7342 63.9518 -111.3839 -166.663 13.3562 -4.2455 175.7737 -0.0114 178.8875 174.9156 -6.1856 -0.0136 0.0225 -179.9949 -0.0008 -179.9838 -179.9924 0.016 -0.0145 179.9939 -179.9953 2.4961 0.0264 -177.4822 0.0 179.9225 179.9918 -0.0857 -66.3721 55.106 174.1252 113.6362 -124.8857 -5.8665 -179.9923 0.01 -0.0114 179.9909 179.9962 -1.4712 0.015 178.5476 -0.0011 -179.9794 179.9966 0.0184 -59.7148 -179.0089 61.643 120.2874 0.9934 -118.3547 -0.0238 -179.4579 177.6212 -1.8129 0.0026 179.8695 -179.9214 -0.0545 -0.0061 179.5597 -178.5956 0.9702 0.0102 -179.9337 179.9888 0.045 0.0094 -179.8576 179.4439 -0.423 -0.0066 179.9373 -179.5726 0.3712 58.66 -120.2846 -179.5636 1.4918 -60.3823 120.6731</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">233</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 20503 NPrTT= 102979 LenC2= 17263 LenP2D= 52163.</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= 314 RedAO= T EigKep= 6.01D-04 NBF= 314</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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 34 out of a maximum of 233</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="129">0.00129 0.00288 0.00611 0.00735 0.00811 0.00903 0.01137 0.01517 0.01582 0.01614 0.01671 0.01804 0.01845 0.01951 0.02011 0.02039 0.02080 0.02094 0.02133 0.02153 0.02156 0.02156 0.02157 0.02158 0.02158 0.02159 0.02161 0.02170 0.02197 0.02337 0.02494 0.02735 0.03311 0.03667 0.04211 0.06526 0.06978 0.07076 0.07158 0.07226 0.07266 0.09375 0.11319 0.14605 0.15348 0.15626 0.15752 0.15935 0.15965 0.15996 0.16000 0.16001 0.16001 0.16001 0.16005 0.16019 0.16030 0.16058 0.16145 0.16317 0.17276 0.17988 0.21417 0.21875 0.21992 0.22337 0.22470 0.22580 0.22983 0.23602 0.24039 0.24415 0.24463 0.24589 0.24711 0.25007 0.25172 0.25270 0.26377 0.27942 0.28335 0.30774 0.31407 0.32645 0.33035 0.33128 0.34160 0.34178 0.34191 0.34229 0.34234 0.34285 0.34386 0.34441 0.35144 0.35166 0.35194 0.35252 0.35259 0.35269 0.35353 0.35766 0.37965 0.40924 0.41985 0.42351 0.42465 0.42762 0.43764 0.44881 0.45000 0.45400 0.45941 0.46008 0.46300 0.46467 0.46485 0.46517 0.46673 0.47183 0.48506 0.49286 0.50452 0.53891 0.55289 0.60243 0.64216 0.87866 1.18092</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.24468963D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00128570 0.00000242 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000083 0.00000032 0.00000032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="223">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 R41 R42 R43 R44 R45 R46 R47 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="223">3.52706 3.45646 3.64502 3.39363 2.42329 2.70253 2.59355 1.92871 2.63576 2.63652 1.93420 2.58962 1.98075 2.65442 2.52734 2.51395 2.70456 2.67900 2.66992 2.87313 2.71482 2.69161 2.66466 2.86784 2.66580 2.06243 2.67161 2.07185 2.66599 2.06835 2.67649 2.07329 2.09665 2.09616 2.08241 2.09626 2.08351 2.09609 2.66752 2.06995 2.06900 2.66810 2.07196 2.06890 2.87490 2.08231 2.07858 1.47536 1.73571 2.24389 2.00984 2.02943 2.16587 1.95146 2.16559 2.05319 2.12068 2.09897 1.96562 2.01049 2.03710 2.13599 2.11009 2.05923 2.11849 2.10547 2.05408 2.13510 2.09398 2.06572 2.09883 2.11864 2.08611 2.08536 2.11171 2.12329 2.07027 2.08963 2.09402 2.11903 2.07011 2.12982 2.06561 2.08775 1.96113 1.96024 1.92900 1.88482 1.86105 1.86214 1.95458 1.93446 1.95459 1.87251 1.87068 1.87267 2.10413 2.08026 2.09879 2.08352 2.09597 2.10369 2.10736 2.07706 2.09875 2.07547 2.10092 2.10680 2.07658 1.98545 2.22114 2.01528 1.84192 1.80017 1.97298 1.89462 1.93108 2.13015 2.14766 2.00495 2.09973 1.98763 2.19579 -3.12174 0.01484 3.12850 -0.00400 1.43748 -0.75497 -2.78208 2.82213 -0.32971 -3.11572 0.02803 0.01817 -3.12126 3.12855 -0.00727 -0.00527 -3.14110 -3.12966 -0.14183 0.03524 3.02306 -3.11561 0.03314 -0.00014 -3.13457 -0.02866 -3.13984 -3.01849 0.15352 0.01907 -0.02190 3.11419 -0.00712 -3.13904 -3.13921 0.00306 0.00025 -3.14067 3.13894 -0.00049 -0.00040 -3.13983 -0.00014 -3.14101 3.14079 -0.00008 -1.06853 1.06076 3.13811 2.07376 -2.08015 -0.00279 -3.13424 0.00586 0.00037 3.14047 3.13332 -0.00097 -0.00096 -3.13525 0.00024 3.14136 -3.13984 0.00128 -1.05902 3.13372 1.04306 2.08104 -0.00941 -2.10007 0.00043 -3.13936 3.13983 0.00004 0.00017 -3.14150 3.14103 -0.00064 0.00095 -3.13464 3.13545 -0.00015 -0.00026 3.13933 -3.14137 -0.00178 -0.00032 3.14136 3.13945 -0.00206 -0.00035 -3.13993 3.13517 -0.00441 1.87720 -1.29515 -2.28254 0.82830 -0.13310 2.97773</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="223">-0.00017 0.00025 0.00010 -0.00010 -0.00001 0.00001 0.00002 0.00000 0.00010 0.00017 -0.00004 -0.00013 -0.00005 -0.00008 0.00007 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00001 0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00018 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00012 0.00004 -0.00007 0.00004 -0.00024 0.00025 -0.00004 0.00009 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00003 0.00004 -0.00002 0.00006 -0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00007 -0.00005 0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00007 -0.00004 -0.00005 0.00000 0.00010 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00010 0.00006 -0.00016 0.00026 -0.00005 -0.00001 -0.00004 -0.00019 0.00004 0.00007 -0.00022 0.00014 0.00006 -0.00012 0.00006 -0.00005 -0.00022 0.00044 0.00044 -0.00022 -0.00030 -0.00032 -0.00021 -0.00022 0.00097 0.00105 0.00123 0.00132 -0.00082 -0.00063 -0.00109 -0.00090 -0.00368 -0.00324 0.00208 0.00252 0.00214 0.00273 -0.00431 -0.00373 -0.00067 -0.00049 -0.00106 -0.00089 0.00040 -0.00004 -0.00022 -0.00059 -0.00058 0.00005 0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00008 0.00009 -0.00004 0.00003 -0.00003 0.00004 -0.00012 -0.00017 -0.00009 -0.00013 -0.00018 -0.00010 0.00055 0.00049 -0.00002 -0.00008 -0.00063 -0.00055 -0.00003 0.00005 0.00006 -0.00002 0.00012 0.00004 0.00056 0.00049 0.00053 0.00050 0.00043 0.00047 -0.00006 0.00002 -0.00007 0.00001 0.00005 0.00005 -0.00002 -0.00002 0.00003 0.00013 -0.00004 0.00005 -0.00005 -0.00010 0.00003 -0.00002 0.00000 0.00000 -0.00008 -0.00008 0.00000 0.00005 -0.00009 -0.00005 0.00152 0.00134 0.00162 0.00145 0.00150 0.00133</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="223">3.52689 3.45670 3.64512 3.39353 2.42328 2.70254 2.59356 1.92870 2.63587 2.63669 1.93416 2.58949 1.98070 2.65434 2.52741 2.51395 2.70457 2.67900 2.66994 2.87313 2.71473 2.69162 2.66473 2.86785 2.66578 2.06244 2.67159 2.07185 2.66599 2.06834 2.67645 2.07330 2.09667 2.09614 2.08241 2.09622 2.08350 2.09612 2.66754 2.06996 2.06900 2.66811 2.07197 2.06890 2.87508 2.08232 2.07860 1.47537 1.73572 2.24385 2.00986 2.02946 2.16575 1.95151 2.16553 2.05323 2.12044 2.09922 1.96557 2.01059 2.03709 2.13600 2.11010 2.05922 2.11850 2.10547 2.05400 2.13513 2.09403 2.06570 2.09888 2.11860 2.08612 2.08532 2.11175 2.12329 2.07024 2.08965 2.09399 2.11911 2.07007 2.12983 2.06557 2.08779 1.96112 1.96022 1.92900 1.88480 1.86103 1.86221 1.95454 1.93440 1.95459 1.87261 1.87067 1.87267 2.10413 2.08027 2.09878 2.08352 2.09598 2.10369 2.10737 2.07707 2.09873 2.07546 2.10091 2.10681 2.07667 1.98551 2.22098 2.01554 1.84187 1.80015 1.97293 1.89444 1.93112 2.13022 2.14745 2.00509 2.09979 1.98751 2.19585 -3.12179 0.01462 3.12894 -0.00356 1.43726 -0.75527 -2.78240 2.82192 -0.32993 -3.11475 0.02909 0.01941 -3.11994 3.12773 -0.00791 -0.00636 3.14119 -3.13334 -0.14507 0.03731 3.02559 -3.11347 0.03587 -0.00445 -3.13830 -0.02933 -3.14033 -3.01955 0.15263 0.01947 -0.02194 3.11397 -0.00770 -3.13962 -3.13916 0.00310 0.00022 -3.14071 3.13893 -0.00049 -0.00032 -3.13974 -0.00017 -3.14098 3.14076 -0.00004 -1.06865 1.06059 3.13801 2.07362 -2.08033 -0.00290 -3.13369 0.00635 0.00035 3.14039 3.13269 -0.00152 -0.00099 -3.13520 0.00030 3.14134 -3.13972 0.00132 -1.05846 3.13421 1.04359 2.08154 -0.00898 -2.09960 0.00037 -3.13934 3.13976 0.00005 0.00022 -3.14145 3.14102 -0.00065 0.00099 -3.13451 3.13540 -0.00009 -0.00031 3.13923 -3.14134 -0.00180 -0.00032 3.14135 3.13937 -0.00215 -0.00034 -3.13988 3.13508 -0.00446 1.87872 -1.29381 -2.28092 0.82975 -0.13160 2.97906</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">0.000150 0.000018 0.006481 0.001286</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.623978e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">23 26 24 26 25 9 23 31 6 11 32 25 43 8 23 26 10 13 14 17 12 15 16 18 19 27 20 28 21 29 22 30 33 34 35 36 37 38 20 39 40 22 41 42 25 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.8664 1.8291 1.9289 1.7958 1.2824 1.4301 1.3724 1.0206 1.3948 1.3952 1.0235 1.3704 1.0482 1.4047 1.3374 1.3303 1.4312 1.4177 1.4129 1.5204 1.4366 1.4243 1.4101 1.5176 1.4107 1.0914 1.4138 1.0964 1.4108 1.0945 1.4163 1.0971 1.1095 1.1092 1.102 1.1093 1.1025 1.1092 1.4116 1.0954 1.0949 1.4119 1.0964 1.0948 1.5213 1.1019 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">23 24 9 9 23 6 6 11 5 5 25 8 7 4 4 10 9 9 14 5 5 12 11 11 16 9 9 19 10 10 20 11 11 21 12 12 22 10 10 10 33 33 34 12 12 12 36 36 37 13 13 20 14 14 19 15 15 22 16 16 21 1 1 4 2 2 2 25 25 44 3 3 6 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">26 26 23 31 31 11 32 32 25 43 43 23 26 10 13 13 14 17 17 12 15 15 16 18 18 19 27 27 20 28 28 21 29 29 22 30 30 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 19 40 40 22 41 41 21 42 42 4 7 7 25 44 45 44 45 45 6 24 24 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">84.5319 99.449 128.5653 115.1556 116.2778 124.0954 111.8107 124.0795 117.6389 121.5059 120.2622 112.6216 115.1928 116.7171 122.3833 120.8995 117.985 121.3803 120.6347 117.6899 122.3324 119.9764 118.3569 120.2539 121.3891 119.5256 119.4825 120.9918 121.6556 118.6176 119.7267 119.9784 121.4116 118.6087 122.0299 118.3509 119.6191 112.3643 112.3135 110.5233 107.9922 106.6302 106.6928 111.9893 110.8361 111.9897 107.2868 107.1818 107.2962 120.5575 119.1904 120.252 119.3768 120.0905 120.5327 120.7428 119.0069 120.2494 118.9155 120.3739 120.7105 118.9791 113.7581 127.2621 115.4669 105.5342 103.1419 113.0432 108.5539 110.6429 122.0487 123.0519 114.8751 120.3057 113.8827 125.8093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">26 26 23 23 26 26 26 24 24 23 23 31 31 9 9 31 31 11 11 32 32 6 6 32 32 5 5 43 43 23 8 8 7 7 4 4 13 13 4 4 10 10 9 9 17 17 9 9 9 14 14 14 5 5 15 15 5 5 12 12 11 11 18 18 11 11 11 16 16 16 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 39 39 15 15 41 41 2 2 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">23 23 26 26 24 24 24 26 26 9 9 9 9 23 23 23 23 6 6 6 6 11 11 11 11 25 25 25 25 8 23 23 26 26 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">4 7 2 8 25 44 45 1 8 10 13 10 13 1 7 1 7 25 43 25 43 12 15 12 15 3 24 3 24 26 1 4 1 2 14 17 14 17 19 27 19 27 20 28 20 28 33 34 35 33 34 35 16 18 16 18 21 29 21 29 22 30 22 30 36 37 38 36 37 38 20 39 20 39 19 40 19 40 22 41 22 41 21 42 21 42 14 40 14 40 16 42 16 42 3 6 3 6 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-178.8624 0.8505 179.2501 -0.2295 82.3614 -43.2564 -159.4017 161.696 -18.8908 -178.5178 1.6062 1.0413 -178.8348 179.253 -0.4168 -0.3019 180.0283 -179.3162 -8.1263 2.0189 173.2088 -178.5114 1.8987 -0.0079 -179.5978 -1.6422 -179.8996 -172.9467 8.796 1.0927 -1.2547 178.4297 -0.4078 -179.8538 -179.8635 0.175 0.0145 -179.947 179.848 -0.0282 -0.023 -179.8991 -0.0079 -179.9666 179.9539 -0.0048 -61.222 60.7769 179.8004 118.8175 -119.1836 -0.1601 -179.5789 0.3357 0.0211 179.9356 179.5258 -0.0558 -0.0549 -179.6366 0.0138 179.9868 -179.8997 0.0733 -60.6774 179.5489 59.7629 119.2345 -0.5392 -120.3252 0.0246 -179.8719 179.8989 0.0023 0.0097 -179.9947 179.968 -0.0364 0.0545 -179.6017 179.6478 -0.0084 -0.0147 179.8705 -179.9874 -0.1022 -0.0181 179.9864 179.8774 -0.1181 -0.0198 -179.9047 179.6321 -0.2527 107.5558 -74.2065 -130.7798 47.4579 -7.6262</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.4004"
                                 y3="2.3744"
                                 z3="1.5202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.8004"
                                 y3="3.6245"
                                 z3="0.1249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.1916"
                                 y3="1.0560"
                                 z3="1.2057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="1.9108" y3="1.1410" z3="1.0089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.2475"
                                 y3="-1.1619"
                                 z3="-0.1151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.3347"
                                 y3="0.0629"
                                 z3="-0.7109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.5433"
                                 y3="1.8368"
                                 z3="-0.8005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.6644"
                                 y3="2.4737"
                                 z3="-1.0267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.0731" y3="0.6621" z3="0.3658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.8738"
                                 y3="-0.3086"
                                 z3="0.9677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0704"
                                 y3="-1.9085"
                                 z3="-0.2467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0279"
                                 y3="-3.2647"
                                 z3="0.1026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.4174"
                                 y3="1.1719"
                                 z3="-0.8863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.0185"
                                 y3="-0.7697"
                                 z3="0.3175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.9108"
                                 y3="-1.2932"
                                 z3="-0.7357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.8461"
                                 y3="-3.9927"
                                 z3="-0.0351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.5294"
                                 y3="-0.8722"
                                 z3="2.3079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.2439"
                                 y3="-3.9561"
                                 z3="0.6279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.5619"
                                 y3="0.7106"
                                 z3="-1.5365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.3625"
                                 y3="-0.2601"
                                 z3="-0.9346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.2709"
                                 y3="-2.0214"
                                 z3="-0.8734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.3032"
                                 y3="-3.3710"
                                 z3="-0.5232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.7928"
                                 y3="1.7253"
                                 z3="0.4809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.8388"
                                 y3="2.4153"
                                 z3="-0.7385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.8221"
                                 y3="1.1187"
                                 z3="0.0341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.2585"
                                 y3="2.8068"
                                 z3="0.0993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8501"
                                 y3="1.9552"
                                 z3="-1.3775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.6543"
                                 y3="-1.5246"
                                 z3="0.7724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.9020"
                                 y3="-0.2546"
                                 z3="-1.0398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.8029"
                                 y3="-5.0450"
                                 z3="0.2327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.9196"
                                 y3="1.0115"
                                 z3="2.0166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.1133"
                                 y3="-1.5963"
                                 z3="0.1750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.6148"
                                 y3="-0.1015"
                                 z3="3.0809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.5122"
                                 y3="-1.2786"
                                 z3="2.3074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.1998"
                                 y3="-1.6924"
                                 z3="2.5875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.5936"
                                 y3="-3.4742"
                                 z3="1.5469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.0426"
                                 y3="-5.0055"
                                 z3="0.8698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.0451"
                                 y3="-3.9433"
                                 z3="-0.1185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.8354"
                                 y3="1.1134"
                                 z3="-2.5074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.2549"
                                 y3="-0.6175"
                                 z3="-1.4400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.1643"
                                 y3="-1.5398"
                                 z3="-1.2599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.2234"
                                 y3="-3.9378"
                                 z3="-0.6316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.1016"
                                 y3="0.1089"
                                 z3="-1.6972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.4851"
                                 y3="2.2873"
                                 z3="-1.7659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.8692"
                                 y3="2.7813"
                                 z3="-0.7784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 19 N 5 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.3554999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N5OS2/c1-12-7-3-5-9-14(12)19-17-22-23-18(26-17)25-11-16(24)21-20-15-10-6-4-8-13(15)2/h3-10,19-21H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,22,19,21,14,16,13,15,24,10,12,9,11,25,23,26,4,5,6,7,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.1/rA:45SSO1NNNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s4;s9;s5;s11;s9;s10;s11;s12;s10;s12;s13;s14s19;s15;s16s21;s1s4s7;s2;s3s6s24;s1s2s8;s13;s14;s15;s16;s4;s5;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s6;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.044604 0.000000 4.026200 3.114604 0.000000 2.669148 5.398577 6.106164 0.000000 4.825516 4.813224 2.748621 5.759755 0.000000 4.350972 3.697165 2.322473 5.624525 1.364814 0.000000 2.562271 3.902892 5.201323 2.372366 4.881817 4.265400 0.000000 2.562471 2.685706 4.408472 3.542797 4.552033 3.611397 1.383961 0.000000 4.041016 6.582693 7.323691 1.412043 6.596076 6.525199 3.023254 4.380623 0.000000 5.076665 7.792595 8.183487 2.440575 7.253516 7.410680 4.338376 5.684548 1.394870 0.000000 4.924842 5.593306 3.923929 5.169713 1.400105 2.387541 4.600586 4.667860 5.782623 6.274389 0.000000 6.038029 6.932412 4.956498 5.978706 2.440612 3.666392 5.783767 6.005305 6.442766 6.657101 1.401105 0.000000 4.670422 6.760089 7.892197 2.421277 7.103680 6.844816 2.951255 4.286664 1.395060 2.416091 6.325654 7.093140 0.000000 6.379367 8.971136 9.431226 3.713032 8.286599 8.457351 5.298224 6.679960 2.415981 1.394888 7.201923 7.478166 2.789707 0.000000 4.335998 5.338070 4.477882 4.114655 2.421271 2.777573 3.451884 3.786150 4.572522 5.173336 1.400852 2.416086 4.983243 6.044823 0.000000 6.569442 7.865534 6.182340 5.919908 3.713024 4.806009 6.041468 6.544510 6.098197 6.070886 2.426433 1.394846 6.750931 6.701163 2.789682 0.000000 5.157927 8.065492 8.034092 2.891408 7.202863 7.556681 5.090936 6.316848 2.516752 1.494119 6.241607 6.439797 3.793917 2.487894 5.399641 5.862778 0.000000 6.996922 7.610204 5.133530 7.259237 2.891300 4.237097 7.066888 7.122770 7.829493 8.005084 2.516882 1.494199 8.541786 8.860968 3.793916 2.488042 7.629576 0.000000 6.061029 8.090397 9.179473 3.700356 8.155572 7.966017 4.237826 5.539190 2.416117 2.789851 7.246425 7.868616 1.394790 2.416007 5.882766 7.322684 4.283774 9.348435 0.000000 6.795414 9.101955 9.878959 4.201727 8.695799 8.706070 5.257344 6.618585 2.789775 2.416056 7.644503 8.044962 2.415858 1.394913 6.360908 7.299871 3.774749 9.495891 1.394813 0.000000 5.050052 6.504281 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1.509424 0.000000 1.715302 1.745493 3.590612 3.694147 4.444397 3.534971 2.235402 1.315974 4.840818 6.066328 4.797182 6.120057 5.050579 7.227703 4.198586 6.813321 6.429381 7.068101 6.398981 7.369699 5.157201 6.402470 2.350126 2.741009 3.070176 0.000000 4.374716 6.080454 7.554272 2.690745 6.963526 6.502069 2.380814 3.569820 2.181956 3.416536 6.357531 7.296090 1.084742 3.872992 5.010826 7.130319 4.694445 8.723642 2.122397 3.378738 4.766523 5.965311 2.781904 6.735087 6.870997 4.448231 0.000000 7.240221 9.920405 10.187688 4.601646 8.953282 9.247835 6.316276 7.690847 3.407282 2.164943 7.801085 7.905237 3.876354 1.086761 6.740063 6.999912 2.701590 9.225564 3.394183 2.144285 5.651236 5.807068 5.854998 10.388675 9.865814 8.185407 4.959296 0.000000 3.703626 4.473015 4.193019 3.749229 2.679484 2.475280 2.553451 2.738658 4.314797 5.180853 2.174753 3.410782 4.551448 6.095893 1.082240 3.871168 5.588008 4.686878 5.570684 6.265386 2.127197 3.381025 3.017429 3.980445 3.400911 3.285850 4.367552 6.919685 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8.919180 9.482850 4.929660 3.461581 7.123026 2.383004 8.104893 6.532979 8.061932 0.000000 7.865568 8.665474 6.178577 7.895251 3.973068 5.317200 7.903521 8.074093 8.353292 8.361043 3.432660 2.156060 9.109103 9.122958 4.572021 2.582483 7.895789 1.095572 9.812874 9.819388 4.787785 3.975728 7.756623 7.634713 6.229915 8.050386 9.392849 9.368149 5.549756 2.328887 7.883075 3.640301 8.559156 6.841950 8.147360 1.762653 0.000000 7.475460 7.673338 5.173777 7.911630 2.893504 4.111599 7.411349 7.309709 8.491939 8.780652 2.838360 2.139738 9.079851 9.613047 4.150639 3.200468 8.525968 1.095079 9.886858 10.135824 4.784499 4.404432 7.476469 6.392085 5.069207 7.305917 9.160850 10.036044 4.932989 3.442230 8.042782 2.366263 9.147112 7.482232 8.964785 1.788145 1.763523 0.000000 6.724975 8.458136 9.761001 4.573665 8.731172 8.430984 4.675354 5.855825 3.400684 3.875962 7.869734 8.548962 2.154556 3.399949 6.476840 8.028946 5.369856 10.040171 1.086139 2.153610 5.773351 6.677404 5.064284 8.947944 9.022835 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6.043149 7.887235 2.212966 0.000000 5.041756 2.409745 2.715226 7.200932 4.314940 3.122330 5.494336 4.223342 8.299418 9.435910 5.487277 6.738194 8.442129 10.563011 5.680872 7.913590 9.664874 7.071905 9.685461 10.675308 7.035310 8.041744 5.895695 1.094199 2.126220 3.715934 7.786460 11.475618 5.002369 8.877392 7.551955 4.543538 9.756177 8.971623 10.657863 6.794517 8.166228 6.806971 9.997529 11.650543 7.436859 9.071253 3.333215 1.770572 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2273909 0.1398171 0.0983092</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-14.04928 -14.04315 -14.02901 -10.01187 -10.00743 -9.98065 -9.95249 -9.94294 -9.94139 -9.91696 -9.90411 -9.90250 -9.90056 -9.89936 -9.89801 -9.89670 -9.89318 -9.89217 -9.89015 -9.88843 -9.88490 -7.75064 -7.70963 -5.77167 -5.76736 -5.76157 -5.73344 -5.72751 -5.71740 -0.99284 -0.99062 -0.93913 -0.90574 -0.81011 -0.80183 -0.79865 -0.77078 -0.76084 -0.73651 -0.71335 -0.70325 -0.68381 -0.67115 -0.64555 -0.63374 -0.62156 -0.59718 -0.58643 -0.56533 -0.55638 -0.54449 -0.53682 -0.52176 -0.51019 -0.49430 -0.48292 -0.47862 -0.45425 -0.44013 -0.43673 -0.42999 -0.41882 -0.41567 -0.40933 -0.40375 -0.39698 -0.39542 -0.38941 -0.38521 -0.38458 -0.37006 -0.36241 -0.36046 -0.35459 -0.35280 -0.35133 -0.34483 -0.32865 -0.32245 -0.31408 -0.30792 -0.30348 -0.30205 -0.29558 -0.28403 -0.28002 -0.26751 -0.25410 -0.24323 -0.23058 -0.22318 -0.21969 -0.21533 -0.20963 -0.18913 -0.17249</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="213">-0.07334 -0.04378 -0.03454 -0.03277 -0.02575 -0.02319 -0.01190 0.00121 0.01985 0.03119 0.05292 0.05911 0.06858 0.09379 0.09934 0.10662 0.10951 0.11460 0.11639 0.12015 0.12424 0.13009 0.13418 0.13613 0.14082 0.14465 0.14713 0.15000 0.15127 0.15506 0.15986 0.16264 0.17233 0.17791 0.18011 0.18537 0.18916 0.19360 0.20144 0.21679 0.21955 0.22491 0.23801 0.23928 0.24499 0.24850 0.25573 0.26698 0.27024 0.27207 0.28398 0.28866 0.29042 0.29343 0.30056 0.30239 0.30818 0.31359 0.31987 0.32386 0.33062 0.33390 0.34528 0.34656 0.35218 0.35886 0.36030 0.36480 0.36844 0.37188 0.37657 0.38390 0.38641 0.38938 0.39218 0.39544 0.39796 0.40281 0.40865 0.41187 0.41365 0.41514 0.41976 0.42366 0.43613 0.43771 0.44624 0.44666 0.45959 0.46510 0.47707 0.48376 0.49273 0.49805 0.51382 0.51834 0.52079 0.52524 0.52928 0.53278 0.54549 0.55436 0.56376 0.56865 0.57787 0.58357 0.58978 0.59817 0.60021 0.61120 0.61299 0.62441 0.62596 0.64583 0.65317 0.65450 0.66097 0.66698 0.68350 0.68572 0.69402 0.70646 0.71481 0.72380 0.73607 0.75630 0.76249 0.76988 0.78977 0.80418 0.83031 0.84042 0.84813 0.86937 0.88406 0.89445 0.90595 0.91444 0.92176 0.92517 0.94034 0.94865 0.95245 0.96170 0.96720 0.97257 0.99615 0.99718 1.02475 1.03103 1.04086 1.05208 1.06249 1.08117 1.08342 1.08791 1.09376 1.10152 1.11227 1.14072 1.15662 1.18365 1.19749 1.20955 1.22197 1.24664 1.27022 1.31120 1.31707 1.32813 1.33909 1.38554 1.41209 1.45684 1.50096 1.51560 1.52872 1.57106 1.68918 5.07627 5.09273 5.13054 5.14489 5.19001 5.20912 7.41165 7.53715 22.30377 22.30770 22.38927 22.44529 22.50197 22.54581 22.56204 22.58953 22.59403 22.60840 22.63224 22.64132 22.67691 22.69495 22.70894 22.72119 22.81143 22.82566 31.42238 31.44374 31.50743 31.53046 31.54513 41.55049 191.67655 191.82091</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="314">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                     <array dataType="xsd:string"
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                             rows="314">0.74105 1.22733 0.97782 1.00636 1.09762 0.81208 1.79595 1.80283 1.79967 0.21017 0.20925 0.20903 0.68122 0.76790 0.73694 0.34782 0.66244 0.46301 0.74103 1.22736 0.97761 1.00708 1.08841 0.81334 1.78933 1.79860 1.80909 0.21192 0.21095 0.20853 0.59065 0.70250 0.84622 0.23028 0.57834 0.77612 1.13247 0.85921 0.97516 0.83342 1.03926 1.30746 1.05259 0.35287 0.43356 0.21206 1.15899 0.83124 0.81339 0.73291 1.00194 1.15702 1.00016 0.13680 0.39322 0.17624 1.15898 0.83129 0.81176 0.73230 1.00493 0.92533 1.20616 0.19262 0.11682 0.39425 1.15913 0.83115 0.83164 0.68456 1.19953 0.91744 0.99757 0.44229 0.10710 0.17871 1.15985 0.83013 0.89543 0.76715 0.92950 0.94223 1.02421 0.13593 0.24909 0.14924 1.15999 0.83005 0.90609 0.77790 0.86373 0.87828 1.11290 0.02648 0.20189 0.20952 1.17430 0.81394 0.76178 0.31007 0.81857 0.87934 0.91453 0.03251 0.00936 -0.02187 1.17429 0.81392 0.75340 0.35378 0.89712 0.84162 0.88837 -0.02046 0.02179 -0.01397 1.17432 0.81389 0.76369 0.32933 0.85065 0.91856 0.83671 -0.02144 -0.10152 0.17555 1.17426 0.81399 0.75172 0.33041 0.91190 0.89731 0.82283 -0.05643 -0.16402 0.17847 1.17431 0.81401 0.75421 0.51520 0.89541 0.86223 0.89105 0.09621 0.23094 0.09435 1.17436 0.81402 0.75359 0.52724 0.87959 0.85469 0.89995 0.14221 0.22904 0.13456 1.17427 0.81402 0.74848 0.51592 0.90052 0.94324 0.81828 0.02386 0.17772 0.25755 1.17437 0.81403 0.75389 0.52838 0.91318 0.92855 0.78976 0.07011 0.20555 0.24121 1.17414 0.81427 0.72255 0.72953 0.94301 0.92327 0.89286 0.26779 0.22618 0.15798 1.17414 0.81428 0.72306 0.72739 0.90757 0.92667 0.92249 0.18474 0.25597 0.20511 1.17437 0.81409 0.75447 0.52731 0.87434 0.84250 0.91022 0.06482 0.12733 0.17559 1.17437 0.81412 0.75474 0.51022 0.89140 0.84426 0.89373 0.17290 0.12993 0.05816 1.17438 0.81407 0.75558 0.52683 0.92890 0.91681 0.77906 0.11314 0.00072 0.22620 1.17434 0.81414 0.75151 0.50623 0.92347 0.91603 0.79743 0.13126 0.03969 0.22079 1.17430 0.81405 0.78427 0.39691 0.88139 0.86836 0.88663 0.09591 0.19773 0.12525 1.17420 0.81413 0.71668 0.81664 0.92531 0.86413 0.92416 0.25493 0.13749 0.19404 1.17446 0.81414 0.78955 0.18245 0.77417 0.87913 0.86287 0.13638 0.07645 0.04866 1.17431 0.81393 0.77542 0.62257 0.91956 0.88908 0.84512 0.11114 0.23828 0.22083 0.51345 0.19498 0.52062 0.23909 0.51930 0.20789 0.52139 0.24283 0.49810 0.17517 0.49682 0.17099 0.51418 0.26160 0.51089 0.24013 0.51318 0.24125 0.51276 0.25154 0.51384 0.24611 0.51349 0.26633 0.52007 0.24492 0.52065 0.24719 0.51849 0.23184 0.52089 0.24763 0.49252 0.17905 0.51200 0.20766 0.50589 0.19609</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7443 -2.7761 0.2533</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8853</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.1388 -166.8006 -165.2941</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8623 17.7880 -3.3855</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6057 -6.0561 -4.5496 3.8623 17.7880 -3.3855</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">66.2059 -172.2271 -32.4728 16.8033 -87.3742 -84.5513 57.3978 -32.2439 8.2751 17.8378</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8268.3211 -5168.3283 -1095.5247 85.2920 180.7839 317.5518 -79.2087 36.8114 -51.0637 -2206.5345 -1571.8797 -1111.1996 -164.7689 1.3810 105.9733</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.29976"
                                 y3="3.032852"
                                 z3="2.004787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.783233"
                                 y3="2.988244"
                                 z3="1.389376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.343966"
                                 y3="0.626175"
                                 z3="-0.18655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.652979"
                                 y3="1.753853"
                                 z3="1.182683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.46073"
                                 y3="-1.293481"
                                 z3="-0.451271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.10603"
                                 y3="0.054992"
                                 z3="-0.416122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.569721"
                                 y3="1.146666"
                                 z3="0.093503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.798848"
                                 y3="1.455148"
                                 z3="0.163728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.603813"
                                 y3="0.909616"
                                 z3="0.528152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.961311"
                                 y3="1.004932"
                                 z3="0.97135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.547185"
                                 y3="-2.339202"
                                 z3="-0.587105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.067246"
                                 y3="-3.677348"
                                 z3="-0.639858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.238425"
                                 y3="0.018274"
                                 z3="-0.511933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.923685"
                                 y3="0.184835"
                                 z3="0.340905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.142223"
                                 y3="-2.118154"
                                 z3="-0.664278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.155744"
                                 y3="-4.745569"
                                 z3="-0.767895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.365094"
                                 y3="1.956155"
                                 z3="2.086576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.562973"
                                 y3="-3.920207"
                                 z3="-0.556706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.226848"
                                 y3="-0.785086"
                                 z3="-1.118277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.572023"
                                 y3="-0.707885"
                                 z3="-0.697402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.262216"
                                 y3="-3.213489"
                                 z3="-0.791301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.7573"
                                 y3="-4.534667"
                                 z3="-0.844555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.299247"
                                 y3="1.840317"
                                 z3="0.974018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.655127"
                                 y3="2.424024"
                                 z3="-0.236036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.111856"
                                 y3="0.973134"
                                 z3="-0.263683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.125026"
                                 y3="2.382543"
                                 z3="1.060005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.196618"
                                 y3="-0.03449"
                                 z3="-0.832857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.966682"
                                 y3="0.24906"
                                 z3="0.672668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.720248"
                                 y3="-1.109191"
                                 z3="-0.620497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.553003"
                                 y3="-5.767477"
                                 z3="-0.807951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.039123"
                                 y3="2.36531"
                                 z3="1.902888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.474164"
                                 y3="-1.421921"
                                 z3="-0.387391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.161059"
                                 y3="3.0165"
                                 z3="1.831568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.84949"
                                 y3="1.728172"
                                 z3="3.041871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.446502"
                                 y3="1.881971"
                                 z3="2.285007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.991733"
                                 y3="-3.548678"
                                 z3="0.396532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.789502"
                                 y3="-4.997372"
                                 z3="-0.62003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.111551"
                                 y3="-3.418883"
                                 z3="-1.380152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.938801"
                                 y3="-1.47033"
                                 z3="-1.922833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.338797"
                                 y3="-1.331743"
                                 z3="-1.168135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.816752"
                                 y3="-3.025465"
                                 z3="-0.842711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.073805"
                                 y3="-5.384396"
                                 z3="-0.941575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.103443"
                                 y3="0.356528"
                                 z3="-0.365593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.952874"
                                 y3="2.670698"
                                 z3="-1.04856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.543207"
                                 y3="3.071433"
                                 z3="-0.281162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 19 N 5 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.3554999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N5OS2/c1-12-7-3-5-9-14(12)19-17-22-23-18(26-17)25-11-16(24)21-20-15-10-6-4-8-13(15)2/h3-10,19-21H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,22,19,21,14,16,13,15,24,10,12,9,11,25,23,26,4,5,6,7,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.1/rA:45SSO1NNNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s4;s9;s5;s11;s9;s10;s11;s12;s10;s12;s13;s14s19;s15;s16s21;s1s4s7;s2;s3s6s24;s1s2s8;s13;s14;s15;s16;s4;s5;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s6;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.144131 0.000000 6.515036 3.823646 0.000000 2.801667 5.578426 8.191312 0.000000 6.236238 4.709581 2.702173 7.023780 0.000000 5.131067 3.459477 2.321058 6.213573 1.394786 0.000000 2.698812 4.038934 5.943150 2.427952 4.742956 3.868154 0.000000 2.661877 2.791125 4.633357 3.611454 3.875410 2.760390 1.404661 0.000000 4.195873 6.771761 8.980751 1.430116 7.464628 6.829643 3.074220 4.451273 0.000000 5.187535 8.005388 10.377039 2.435969 8.845187 8.240720 4.480711 5.833899 1.431193 0.000000 6.609233 5.687167 4.095838 6.850325 1.395187 2.464490 4.725421 4.244706 7.045097 8.365975 0.000000 7.959753 6.973419 4.889709 8.095713 2.423472 3.739242 6.085758 5.668677 8.179701 9.432787 1.436621 0.000000 4.904826 6.978256 8.610044 2.495337 6.826644 6.345285 2.960035 4.338283 1.417666 2.478298 6.247930 7.309957 0.000000 6.519835 9.206998 11.288621 3.723967 9.533112 9.062324 5.445298 6.843795 2.437658 1.412863 8.887498 9.834389 2.822357 0.000000 5.977967 5.743319 5.041251 5.727762 2.470007 2.939504 3.763514 3.684018 5.754488 7.048552 1.424337 2.477376 4.876229 7.499415 0.000000 8.615167 8.053535 6.273624 8.316914 3.704072 4.906340 6.548939 6.415448 8.175167 9.313738 2.444691 1.410079 7.201165 9.529717 2.818026 0.000000 5.179148 8.242968 11.028142 2.865924 9.741456 9.035367 5.255780 6.476305 2.574110 1.520393 9.391636 10.501150 3.876900 2.548915 8.155512 10.470154 0.000000 8.862982 7.394687 4.627803 9.342933 2.850569 4.236113 7.241583 6.601674 9.549895 10.830694 2.562011 1.517595 8.739305 11.297216 3.867880 2.553541 11.835755 0.000000 6.304935 8.346710 9.719067 3.770635 7.733189 7.414166 4.309832 5.649761 2.443546 2.847831 6.970290 7.861162 1.410680 2.439102 5.550685 7.519686 4.368191 9.349080 0.000000 7.006547 9.371569 11.009065 4.256253 9.055061 8.716060 5.393322 6.782938 2.827038 2.468085 8.282204 9.135534 2.450996 1.413753 6.860835 8.719304 3.858816 10.632824 1.411592 0.000000 6.866637 7.040765 6.397885 6.088469 3.746004 4.348679 4.526140 4.795438 5.804061 6.941704 2.455027 2.847155 4.772507 7.148138 1.410782 2.435830 8.165416 4.364745 5.114269 6.350214 0.000000 8.154966 8.104877 6.935760 7.435400 4.238926 5.173496 5.909186 6.074228 7.109419 8.166222 2.844299 2.472397 6.066772 8.265263 2.453609 1.416335 9.391805 3.865691 6.243077 7.397719 1.411898 0.000000 1.866441 4.261091 6.852251 1.372446 5.874480 4.952407 1.337411 2.281869 2.525079 3.756140 5.890715 7.219105 3.047672 4.952462 4.930952 7.638398 4.216908 8.360166 4.454356 5.248199 5.576331 6.940966 0.000000 4.586185 1.928862 2.467161 6.500315 3.728801 2.438493 4.426012 3.042510 7.454504 8.815590 4.902969 6.142916 7.306492 9.853958 5.208595 7.343983 9.326190 6.416874 8.555832 9.755102 6.603159 7.562478 5.133300 0.000000 5.371290 2.925494 1.282351 6.961644 2.365734 1.370368 4.698389 3.375062 7.756454 9.156893 3.677549 4.781182 7.416200 10.084594 4.305260 6.064995 9.813391 4.922820 8.564791 9.838265 5.711910 6.475054 5.618180 1.521331 0.000000 1.829078 1.795831 4.736896 3.831921 4.610057 3.394234 2.309477 1.330326 4.981395 6.240927 5.199075 6.586656 5.205811 7.418312 4.819723 7.430584 6.584627 7.359205 6.589487 7.582195 5.957126 7.184035 2.485659 2.843037 3.558053 0.000000 4.588996 6.234914 7.597012 2.732917 5.808292 5.319751 2.213609 3.490704 2.173449 3.461082 5.279750 6.404367 1.091393 3.913675 3.939281 6.414167 4.746051 7.801738 2.183276 3.444586 4.019157 5.383062 2.754083 6.375218 6.413744 4.523084 0.000000 7.346557 10.152716 12.346358 4.597016 10.600642 10.133245 6.485542 7.875095 3.430177 2.163808 9.939809 10.854451 3.918730 1.096373 8.552513 10.499534 2.734666 12.321814 3.432730 2.176674 8.147970 9.211184 5.894297 10.880214 11.141591 8.377202 5.010042 0.000000 5.008897 5.008439 4.957678 4.777775 2.751880 2.662527 2.694941 2.682726 4.908408 6.267664 2.202667 3.479110 4.117530 6.836713 1.094526 3.912240 7.331847 4.761556 4.982628 6.305524 2.160333 3.432996 3.914132 4.609222 3.995798 3.896169 3.115796 7.912397 0.000000 9.669309 9.030166 7.003885 9.361371 4.579064 5.861784 7.639986 7.495834 9.180148 10.271141 3.435386 2.159013 8.191653 10.421331 3.915162 1.097139 11.433680 2.741443 8.419436 9.572238 3.430865 2.178465 8.711703 8.285074 6.939891 8.482405 7.444908 11.358492 5.009367 0.000000 2.821367 5.878058 8.812862 1.020629 7.821567 6.962635 3.294983 4.310811 2.080341 2.532429 7.716174 8.959186 3.373375 3.938903 6.646461 9.202409 2.368816 10.166080 4.523618 4.756218 7.020006 8.340920 2.040977 7.027904 7.600572 4.248633 3.735392 4.627923 5.707232 10.235367 0.000000 6.953982 5.046355 2.234187 7.959072 1.023536 2.013427 5.680640 4.699915 8.457422 9.836868 2.143487 2.670227 7.846891 10.546438 3.415148 4.070195 10.693124 2.505591 8.754847 10.076300 4.594928 4.869627 6.769631 3.935101 2.425460 5.271207 6.828084 11.610722 3.774125 4.769862 8.719976 0.000000 4.864412 7.956638 10.960931 2.881977 9.905682 9.064623 5.253335 6.382789 2.926238 2.196880 9.692809 10.891306 4.263552 3.289681 8.504427 10.979186 1.109500 12.181073 4.901672 4.520578 8.666263 9.960357 4.127031 9.074753 9.723804 6.364909 5.019523 3.501721 7.591028 11.984659 2.220753 10.837936 0.000000 4.845387 7.910561 10.749123 2.877829 9.507480 8.834452 5.229478 6.345232 2.922418 2.196050 9.188242 10.268859 4.260141 3.291048 8.026854 10.271170 1.109239 11.551986 4.900100 4.520905 8.077299 9.260861 4.110087 9.140973 9.581362 6.328572 5.015797 3.504768 7.244690 11.216183 2.231737 10.421777 1.794908 0.000000 6.259832 9.338844 12.112009 3.952512 10.757507 10.093801 6.315056 7.561554 3.480359 2.168106 10.341844 11.400538 4.646289 2.633085 9.071275 11.280210 1.101963 12.765154 4.860288 4.045594 8.968516 10.142098 5.311748 10.425565 10.899575 7.686302 5.608513 2.353003 8.291641 12.209485 3.462638 11.718292 1.773451 1.773963 0.000000 8.596681 6.970980 4.230065 9.336835 2.854584 4.147616 7.284768 6.532439 9.683858 10.960332 2.899342 2.189591 9.015762 11.536402 4.241514 3.291089 11.850034 1.109293 9.742398 10.993623 4.887907 4.521382 8.303685 6.153033 4.653692 7.111329 8.095264 12.550011 5.023050 3.510164 10.086576 2.324975 12.175388 11.475741 12.802012 0.000000 9.862796 8.475428 5.667417 10.208787 3.938645 5.329356 8.184106 7.627228 10.327563 11.560212 3.477777 2.170028 9.466572 11.939474 4.646988 2.649895 12.601312 1.102547 9.964244 11.214583 4.869075 4.064869 9.293430 7.517404 6.019396 8.409164 8.572127 12.938469 5.628213 2.372826 11.039092 3.596861 13.009463 12.310671 13.491196 1.781295 0.000000 9.075515 7.358167 4.223884 9.675393 2.846992 4.125443 7.435909 6.688733 9.916405 11.249989 2.893200 2.189526 9.071381 11.735640 4.237916 3.297233 12.274743 1.109201 9.706243 11.043297 4.889272 4.526736 8.619723 6.129415 4.640657 7.450053 8.072358 12.788729 5.019491 3.519869 10.519920 2.319417 12.540167 12.052750 13.233330 1.785444 1.781328 0.000000 6.996248 8.719825 9.673665 4.657567 7.546512 7.363861 4.718579 5.946215 3.432738 3.943190 6.678857 7.456651 2.167281 3.435673 5.274509 7.014596 5.463559 8.952562 1.095373 2.179545 4.686951 5.710184 5.130242 8.699370 8.575336 7.027397 2.506968 4.342925 4.851108 7.864601 5.491603 8.552070 5.976712 5.975622 5.935689 9.457982 9.503715 9.273631 0.000000 8.098587 10.412232 11.886291 5.350935 9.825787 9.575663 6.404412 7.777313 3.921890 3.454694 8.961766 9.708480 3.444627 2.179342 7.539097 9.163604 4.727739 11.221523 2.182121 1.094866 6.874325 7.792176 6.328337 10.716955 10.739956 8.629553 4.353496 2.506339 7.083753 9.943318 5.829857 10.841486 5.412255 5.413434 4.718448 11.650918 11.729292 11.640944 2.519674 0.000000 6.714070 7.355732 7.191626 5.505981 4.631398 5.005938 4.283013 4.868159 5.013166 6.059066 3.442727 3.943544 3.903621 6.147173 2.166249 3.435126 7.354228 5.461118 4.089497 5.291965 1.096434 2.180673 5.216238 7.075499 6.373009 6.052882 3.293943 7.130254 2.466547 4.344547 6.444975 5.547293 7.907598 7.345067 8.096890 5.962212 5.947107 5.965601 3.651342 5.785117 0.000000 8.925843 9.103594 8.029423 7.931104 5.333596 6.249595 6.643816 6.966114 7.436367 8.356745 3.939095 3.459152 6.351716 8.284382 3.447716 2.184660 9.624708 4.737574 6.299245 7.335172 2.184243 1.094814 7.599424 8.619459 7.561983 8.089297 5.812756 9.160244 4.335708 2.512176 8.822654 5.947393 10.279551 9.523408 10.282282 5.417233 4.742465 5.425355 5.690675 7.589255 2.523375 0.000000 4.307760 3.235422 3.256648 5.193575 2.138247 1.048168 2.825047 1.785809 5.803228 7.219322 2.740974 4.156476 5.354568 8.059989 2.671556 5.118201 8.021907 4.937234 6.476295 7.756021 4.039353 5.095616 3.946453 2.588251 2.103404 2.663525 4.343012 9.129990 2.031388 6.156397 5.968853 2.963726 8.042136 7.863555 9.080431 4.916674 5.995323 4.932724 6.501625 8.646720 4.493669 6.116323 0.000000 4.475904 2.464376 3.261971 6.102839 4.040963 2.695431 4.004454 2.754457 6.969762 8.336015 5.047437 6.362217 6.756886 9.322201 5.134124 7.464262 8.917861 6.802526 7.968420 9.176710 6.475297 7.535213 4.781306 1.101909 2.200226 2.805372 5.820811 10.354929 4.410829 8.451070 6.686430 4.415993 8.616880 8.859846 10.004151 6.702676 7.896590 6.469376 8.087500 10.117756 6.833647 8.554825 2.557999 0.000000 5.355499 2.427988 2.574772 7.460827 4.500351 3.344040 5.476050 4.102503 8.467725 9.806889 5.775177 6.917598 8.362346 10.875442 6.216533 8.187942 10.248144 6.997095 9.617034 10.806219 7.621506 8.514884 6.101261 1.099936 2.142248 3.735942 7.441529 11.889202 5.675189 9.075502 7.922147 4.495139 9.931737 10.053340 11.347852 6.669806 8.079672 6.607192 9.760490 11.772540 8.137362 9.587113 3.651065 1.810703 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2078162 0.1091832 0.0743868</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= 303 303 303 303 303 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 20503 NPrTT= 102979 LenC2= 16301 LenP2D= 48548.</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= 314 RedAO= T EigKep= 6.36D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 296 296 296 296 296 MxSgAt= 45 MxSgA2= 45.</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">-1840.27034102195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.00751986195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.262821159998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.58470343289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.577183570935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.72518603525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140482602358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.79517914152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069993106274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80206267628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006883534757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80346612521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001403448934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80365051152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184386311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80369127684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040765323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80365663593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034640916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80366225714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005621210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80365871584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003541301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80366696666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008250820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80366718226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80366719248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80366719287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80366719289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.80366719297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-1840.80366719</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.835729573821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.580767073967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.276337309795e+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">IVT=      318196 IEndB=      318196 NGot=   402653184 MDV=   402450539</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450539 LenY=   402351502</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.92814421e-01 -1.09221472e+00 9.96609626e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">16 16 8 7 7 7 7 7 6 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016583176 0.009422624 0.077421846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013086133 0.042698843 0.016588712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013695370 -0.012494836 0.041830252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006859580 -0.005828883 0.021000490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002488635 -0.024573599 0.003200161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007480444 0.003793995 0.007889722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002686907 -0.003405139 -0.040818935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002798176 -0.001098778 -0.022785090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014183122 0.013805866 -0.016498146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004871483 -0.015326616 0.017344305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000218734 0.011275155 -0.000857288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008526993 -0.019538851 0.008252727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005497106 0.011441491 -0.017677983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006182360 0.000368041 -0.005229750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007449316 0.009911208 -0.006757047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005140626 0.000896931 -0.001233646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003280963 -0.003788254 0.004065000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312917 -0.002102258 0.002691270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002156586 0.002212108 -0.005743551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012766963 -0.005751216 -0.007832144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005472035 0.002504299 -0.002430604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015924242 -0.007744049 -0.001808036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048295715 -0.023115119 0.001518489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009955857 -0.016545830 -0.018801337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009908821 0.011930077 -0.036577464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022925696 0.010250919 -0.028145883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007975349 0.000782213 0.001613176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001211874 -0.004117218 0.004992132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001423262 0.007292641 -0.000256903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003236929 -0.005662323 0.002348058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003326450 -0.001164058 0.005241786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006381094 -0.003426071 0.003100643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001505915 0.003880585 0.009819211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007783485 -0.001976723 0.003415783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003284228 -0.001873740 0.001064307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006870879 0.002560598 0.006459179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001250594 -0.003804240 0.000521240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009888459 -0.000152487 -0.003066492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000784891 0.002882200 -0.005412824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005441766 -0.002462554 -0.003122296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004598053 0.004395485 -0.002225600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005659602 -0.003338691 -0.000852888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001417221 0.007411650 -0.009523358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002871918 0.001240030 -0.005567040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002814941 0.008334571 0.002845818</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077421846</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013707186</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">-1840.85634975609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85636697164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017215548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85646096069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093989046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85646506561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004104923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85645924456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005821052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85646900448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009759923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85646950431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000499825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85646951312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85646951424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85646951442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85646951449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-1840.85646951</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.833708118108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.267130808139e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.120408213440e+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">IVT=      318196 IEndB=      318196 NGot=   402653184 MDV=   402450539</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450539 LenY=   402351502</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">Fock matrices will be formed incrementally for  20 cycles.</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="314">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                     <array dataType="xsd:string" dictRef="x:label" size="314">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V 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="314">-88.156556 -88.133767 -18.731370 -14.079729 -14.066783 -14.054679 -14.053632 -14.044905 -10.032919 -10.014417 -9.997865 -9.971463 -9.957176 -9.942173 -9.935720 -9.921862 -9.918082 -9.915361 -9.913575 -9.911570 -9.902457 -9.891532 -9.890318 -9.888968 -9.888518 -9.883225 -7.757596 -7.734251 -5.779443 -5.775953 -5.768123 -5.757880 -5.752194 -5.743443 -0.981163 -0.963384 -0.915990 -0.902786 -0.808511 -0.793907 -0.790008 -0.757294 -0.749129 -0.730222 -0.718543 -0.689919 -0.688916 -0.664193 -0.643879 -0.641876 -0.612530 -0.609463 -0.579527 -0.567145 -0.552615 -0.551778 -0.524744 -0.513275 -0.505323 -0.491391 -0.482626 -0.463713 -0.445033 -0.443703 -0.428974 -0.425664 -0.419768 -0.415879 -0.413157 -0.403214 -0.394776 -0.392993 -0.388400 -0.380759 -0.378132 -0.371960 -0.367702 -0.367419 -0.365459 -0.353875 -0.344920 -0.337299 -0.336992 -0.326758 -0.323825 -0.317686 -0.309202 -0.299345 -0.293393 -0.290043 -0.287172 -0.278533 -0.273622 -0.255128 -0.235619 -0.233913 -0.221039 -0.207476 -0.206636 -0.200170 -0.149890 -0.088963 -0.072553 -0.066461 -0.049695 -0.045691 -0.029312 -0.020664 -0.014378 -0.007896 0.009760 0.031006 0.046814 0.065415 0.077922 0.089368 0.094062 0.098945 0.106596 0.115348 0.116702 0.118116 0.124906 0.130010 0.131957 0.134590 0.137839 0.141029 0.145299 0.154044 0.155871 0.157946 0.162072 0.165573 0.170636 0.179093 0.184286 0.192036 0.196088 0.206103 0.219227 0.222388 0.225872 0.231292 0.241792 0.245674 0.250952 0.254094 0.256498 0.258951 0.264834 0.273612 0.277966 0.282587 0.286262 0.291832 0.296682 0.299334 0.300121 0.304924 0.313710 0.317621 0.325980 0.329284 0.335823 0.339807 0.349109 0.350676 0.352980 0.358832 0.361367 0.366802 0.370592 0.374256 0.378370 0.381861 0.383621 0.386576 0.394473 0.396461 0.401069 0.402695 0.405511 0.408433 0.413204 0.417788 0.425882 0.429460 0.431936 0.434967 0.440846 0.445916 0.470692 0.477001 0.478676 0.486610 0.488701 0.494693 0.505424 0.509806 0.520339 0.527721 0.532370 0.537617 0.554490 0.562511 0.573917 0.575578 0.586535 0.592714 0.595897 0.604465 0.612247 0.621237 0.625620 0.632081 0.642003 0.644986 0.661704 0.662363 0.677294 0.693880 0.696870 0.701965 0.714316 0.729699 0.735728 0.755054 0.770349 0.790733 0.803282 0.821148 0.832584 0.835554 0.869400 0.880317 0.891456 0.900508 0.911599 0.929844 0.938465 0.941567 0.950609 0.961487 0.967895 0.994723 1.003697 1.023283 1.037035 1.038712 1.042240 1.050258 1.062365 1.068821 1.075188 1.083952 1.095894 1.104367 1.113836 1.154656 1.162807 1.187054 1.188747 1.197203 1.215642 1.236087 1.265759 1.282969 1.311376 1.337465 1.343766 1.365777 1.396031 1.437704 1.458877 1.478276 1.516105 1.542726 1.562579 1.660755 5.051907 5.061070 5.095568 5.109538 5.134595 5.195289 7.366946 7.478280 22.291892 22.306715 22.385096 22.397858 22.411169 22.542331 22.560791 22.571265 22.585321 22.602509 22.609410 22.639632 22.648709 22.676557 22.684656 22.708769 22.775584 22.803251 31.417289 31.465730 31.467989 31.535693 31.546832 41.547754 191.618020 191.745050</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="314">121.095871 121.096051 29.118501 22.045220 22.046667 22.046445 22.044382 22.045749 15.955711 15.954704 15.957590 15.956238 15.955615 15.955876 15.955390 15.955861 15.955051 15.955541 15.955923 15.953850 15.955738 15.955999 15.955299 15.956097 15.954506 15.956125 18.392743 18.393516 17.455134 17.459476 17.472176 17.453138 17.461859 17.473968 1.919144 2.144785 1.945846 2.441385 1.935616 1.708942 1.849628 2.116938 1.728294 1.982268 1.541779 1.695238 1.564392 1.805781 1.534632 1.755152 1.556528 1.714222 1.680176 1.577170 1.563242 1.592727 1.676488 1.590921 1.539102 1.460024 1.622740 1.468670 1.259351 1.302538 1.288530 1.443395 1.394028 1.592255 1.565052 0.997419 1.384171 1.459305 1.374405 1.282370 1.408356 1.327258 1.296554 1.178642 1.260152 1.284393 2.163601 1.581385 1.289177 1.433902 1.123770 1.435223 1.381522 1.438990 1.690807 1.636155 1.775489 1.514671 1.626660 2.196540 1.739115 1.202479 1.600559 2.231970 1.173286 1.762766 1.743980 1.926217 2.078085 2.108371 1.685658 1.593179 2.664983 1.403198 1.910989 1.754446 2.086140 1.949204 2.075513 1.776863 1.300867 1.636864 1.251613 1.881566 1.192017 1.814867 1.605573 1.350066 1.215292 1.465664 1.248519 1.498078 1.331290 1.381432 1.484721 1.275769 1.044838 1.379679 1.676692 1.253046 1.665149 1.675502 0.972395 1.442823 1.626796 1.419576 1.571050 1.425963 1.437243 1.723031 1.492553 1.482405 1.668196 1.471866 1.382952 1.424520 1.316313 1.378943 1.438920 1.510924 1.415956 1.429335 1.502893 1.594480 1.386788 1.445522 1.589746 1.509614 1.549035 1.797472 1.958897 2.118823 1.571474 1.631353 1.775401 1.926878 2.036802 1.485616 1.900411 2.175268 2.248557 1.796808 1.681487 1.783270 2.164566 2.162128 1.722482 1.962582 1.889462 2.012167 2.302278 2.165876 1.996525 1.698143 1.984859 2.286018 1.695376 2.677560 2.504090 2.260372 2.718948 2.812815 2.453052 2.004191 1.862608 2.374428 2.201288 2.296869 2.454448 2.236971 2.319961 2.119246 2.441341 2.067255 2.225565 2.322243 2.337243 2.468616 2.850010 2.378546 2.059857 2.432363 2.208379 2.770645 2.416323 2.237952 2.255674 2.604773 2.729138 2.321745 2.574006 2.640795 2.561990 2.418577 2.454416 2.449450 2.561119 2.765889 2.827606 2.742542 2.813822 2.742003 2.734732 2.854897 2.791209 2.988773 2.834320 2.928369 2.975307 2.937297 2.927206 2.811606 2.879177 2.872496 2.882926 2.920710 2.591059 2.821182 2.865319 2.706210 2.614627 2.774799 2.778748 2.775020 2.817880 2.587875 2.747494 2.942051 2.841735 2.804894 3.367620 2.678091 2.765433 2.901451 2.794229 3.027702 3.541718 2.920180 3.175132 3.609342 3.144563 3.049547 3.475312 3.739849 3.954076 5.012451 13.837270 13.889220 13.835686 13.883945 13.872958 13.868617 29.760554 29.818318 57.409767 57.411879 57.400122 57.402417 57.408501 57.410618 57.409594 57.406067 57.384822 57.406006 57.396258 57.398439 57.395104 57.394048 57.394646 57.393089 57.383030 57.381840 80.091043 80.087404 80.075219 80.050656 80.048417 105.846175 495.224337 495.359319</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.833708118108D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25396.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T21:26:35.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O N N N N N C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.451504 0.392634 -0.198078 -0.401920 -0.374438 -0.349128 -0.082772 0.033164 0.307464 0.290145 0.260264 0.339547 -0.327914 -0.409261 -0.373851 -0.419026 -0.851590 -0.841437 -0.265056 -0.243827 -0.235686 -0.274903 -0.224796 -0.821702 0.261733 -0.610248 0.291574 0.240286 0.272811 0.235788 0.326740 0.332188 0.224218 0.248981 0.245566 0.235702 0.240043 0.220175 0.235005 0.232159 0.249663 0.231479 0.328436 0.280348 0.298015</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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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="213">-0.08896 -0.07255 -0.06646 -0.04970 -0.04569 -0.02931 -0.02066 -0.01438 -0.00790 0.00976 0.03101 0.04681 0.06542 0.07792 0.08937 0.09406 0.09894 0.10660 0.11535 0.11670 0.11812 0.12491 0.13001 0.13196 0.13459 0.13784 0.14103 0.14530 0.15404 0.15587 0.15795 0.16207 0.16557 0.17064 0.17909 0.18429 0.19204 0.19609 0.20610 0.21923 0.22239 0.22587 0.23129 0.24179 0.24567 0.25095 0.25409 0.25650 0.25895 0.26483 0.27361 0.27797 0.28259 0.28626 0.29183 0.29668 0.29933 0.30012 0.30492 0.31371 0.31762 0.32598 0.32928 0.33582 0.33981 0.34911 0.35068 0.35298 0.35883 0.36137 0.36680 0.37059 0.37426 0.37837 0.38186 0.38362 0.38658 0.39447 0.39646 0.40107 0.40269 0.40551 0.40843 0.41320 0.41779 0.42588 0.42946 0.43194 0.43497 0.44085 0.44592 0.47069 0.47700 0.47868 0.48661 0.48870 0.49469 0.50542 0.50981 0.52034 0.52772 0.53237 0.53762 0.55449 0.56251 0.57392 0.57558 0.58654 0.59271 0.59590 0.60447 0.61225 0.62124 0.62562 0.63208 0.64200 0.64499 0.66170 0.66236 0.67729 0.69388 0.69687 0.70197 0.71432 0.72970 0.73573 0.75505 0.77035 0.79073 0.80328 0.82115 0.83258 0.83555 0.86940 0.88032 0.89146 0.90051 0.91160 0.92984 0.93847 0.94157 0.95061 0.96149 0.96789 0.99472 1.00370 1.02328 1.03703 1.03871 1.04224 1.05026 1.06237 1.06882 1.07519 1.08395 1.09589 1.10437 1.11384 1.15466 1.16281 1.18705 1.18875 1.19720 1.21564 1.23609 1.26576 1.28297 1.31138 1.33746 1.34377 1.36578 1.39603 1.43770 1.45888 1.47828 1.51610 1.54273 1.56258 1.66076 5.05191 5.06107 5.09557 5.10954 5.13460 5.19529 7.36695 7.47828 22.29189 22.30671 22.38510 22.39786 22.41117 22.54233 22.56079 22.57127 22.58532 22.60251 22.60941 22.63963 22.64871 22.67656 22.68466 22.70877 22.77558 22.80325 31.41729 31.46573 31.46799 31.53569 31.54683 41.54775 191.61802 191.74505</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="314">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="314">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="314">-88.15656 -88.13377 -18.73137 -14.07973 -14.06678 -14.05468 -14.05363 -14.04490 -10.03292 -10.01442 -9.99786 -9.97146 -9.95718 -9.94217 -9.93572 -9.92186 -9.91808 -9.91536 -9.91357 -9.91157 -9.90246 -9.89153 -9.89032 -9.88897 -9.88852 -9.88323 -7.75760 -7.73425 -5.77944 -5.77595 -5.76812 -5.75788 -5.75219 -5.74344 -0.98116 -0.96338 -0.91599 -0.90279 -0.80851 -0.79391 -0.79001 -0.75729 -0.74913 -0.73022 -0.71854 -0.68992 -0.68892 -0.66419 -0.64388 -0.64188 -0.61253 -0.60946 -0.57953 -0.56715 -0.55261 -0.55178 -0.52474 -0.51327 -0.50532 -0.49139 -0.48263 -0.46371 -0.44503 -0.44370 -0.42897 -0.42566 -0.41977 -0.41588 -0.41316 -0.40321 -0.39478 -0.39299 -0.38840 -0.38076 -0.37813 -0.37196 -0.36770 -0.36742 -0.36546 -0.35387 -0.34492 -0.33730 -0.33699 -0.32676 -0.32382 -0.31769 -0.30920 -0.29935 -0.29339 -0.29004 -0.28717 -0.27853 -0.27362 -0.25513 -0.23562 -0.23391 -0.22104 -0.20748 -0.20664 -0.20017 -0.14989 -0.08896 -0.07255 -0.06646 -0.04970 -0.04569 -0.02931 -0.02066 -0.01438 -0.00790 0.00976 0.03101 0.04681 0.06542 0.07792 0.08937 0.09406 0.09894 0.10660 0.11535 0.11670 0.11812 0.12491 0.13001 0.13196 0.13459 0.13784 0.14103 0.14530 0.15404 0.15587 0.15795 0.16207 0.16557 0.17064 0.17909 0.18429 0.19204 0.19609 0.20610 0.21923 0.22239 0.22587 0.23129 0.24179 0.24567 0.25095 0.25409 0.25650 0.25895 0.26483 0.27361 0.27797 0.28259 0.28626 0.29183 0.29668 0.29933 0.30012 0.30492 0.31371 0.31762 0.32598 0.32928 0.33582 0.33981 0.34911 0.35068 0.35298 0.35883 0.36137 0.36680 0.37059 0.37426 0.37837 0.38186 0.38362 0.38658 0.39447 0.39646 0.40107 0.40269 0.40551 0.40843 0.41320 0.41779 0.42588 0.42946 0.43194 0.43497 0.44085 0.44592 0.47069 0.47700 0.47868 0.48661 0.48870 0.49469 0.50542 0.50981 0.52034 0.52772 0.53237 0.53762 0.55449 0.56251 0.57392 0.57558 0.58654 0.59271 0.59590 0.60447 0.61225 0.62124 0.62562 0.63208 0.64200 0.64499 0.66170 0.66236 0.67729 0.69388 0.69687 0.70197 0.71432 0.72970 0.73573 0.75505 0.77035 0.79073 0.80328 0.82115 0.83258 0.83555 0.86940 0.88032 0.89146 0.90051 0.91160 0.92984 0.93847 0.94157 0.95061 0.96149 0.96789 0.99472 1.00370 1.02328 1.03703 1.03871 1.04224 1.05026 1.06237 1.06882 1.07519 1.08395 1.09589 1.10437 1.11384 1.15466 1.16281 1.18705 1.18875 1.19720 1.21564 1.23609 1.26576 1.28297 1.31138 1.33746 1.34377 1.36578 1.39603 1.43770 1.45888 1.47828 1.51610 1.54273 1.56258 1.66076 5.05191 5.06107 5.09557 5.10954 5.13460 5.19529 7.36695 7.47828 22.29189 22.30671 22.38510 22.39786 22.41117 22.54233 22.56079 22.57127 22.58532 22.60251 22.60941 22.63963 22.64871 22.67656 22.68466 22.70877 22.77558 22.80325 31.41729 31.46573 31.46799 31.53569 31.54683 41.54775 191.61802 191.74505</array>
                        <matrix cols="314"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O N N N N N C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.267228 0.316058 -0.314147 -0.391375 -0.402045 -0.304058 -0.079077 -0.128396 0.278744 0.269347 0.337332 0.303322 -0.297190 -0.383373 -0.402413 -0.387859 -0.849652 -0.833356 -0.253647 -0.245270 -0.232285 -0.276112 -0.128658 -0.776876 0.273725 -0.392072 0.309291 0.231579 0.243716 0.223906 0.346493 0.356909 0.229946 0.232584 0.252605 0.229604 0.234916 0.229599 0.232937 0.231601 0.218028 0.222048 0.413440 0.299014 0.293892</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.49379486e+00 1.11766588e+00 6.81586743e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.3386 2.8408 1.7324</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1589</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.2749 -155.6736 -167.3122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1817 10.3330 7.3572</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1880 6.4133 -5.2253 8.1817 10.3330 7.3572</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">346.4653 -55.7733 -93.4076 3.8189 -25.9045 -4.9397 53.8388 9.4283 -35.8180 44.6125</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11507.4642 -5883.3114 -1265.0683 -496.1911 -184.2207 -665.4177 -909.6424 -382.0767 -973.2576 -2618.4482 -2069.5186 -1265.2733 -147.9102 -68.8694 -247.5636</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">-1840.8564695</scalar>
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                  <bond atomRefs2="a16 a22" order="S"/>
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               <formula convention="iupac:inchi"
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000055987</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-May-2017</scalar>
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               <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>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H19N5OS2)]</scalar>
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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                        z3="0.16373"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.60381"
                        y3="0.90962"
                        z3="0.52815"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.96131"
                        y3="1.00493"
                        z3="0.97135"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.54719"
                        y3="-2.3392"
                        z3="-0.58711"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06725"
                        y3="-3.67735"
                        z3="-0.63986"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.23842"
                        y3="0.01827"
                        z3="-0.51193"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.92369"
                        y3="0.18484"
                        z3="0.34091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.14222"
                        y3="-2.11815"
                        z3="-0.66428"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.15574"
                        y3="-4.74557"
                        z3="-0.7679"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.36509"
                        y3="1.95616"
                        z3="2.08658"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.56297"
                        y3="-3.92021"
                        z3="-0.55671"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.22685"
                        y3="-0.78509"
                        z3="-1.11828"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.57202"
                        y3="-0.70789"
                        z3="-0.6974"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.26222"
                        y3="-3.21349"
                        z3="-0.7913"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.7573"
                        y3="-4.53467"
                        z3="-0.84456"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.29925"
                        y3="1.84032"
                        z3="0.97402"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.65513"
                        y3="2.42402"
                        z3="-0.23604"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.11186"
                        y3="0.97313"
                        z3="-0.26368"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.12503"
                        y3="2.38254"
                        z3="1.06001"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.19662"
                        y3="-0.03449"
                        z3="-0.83286"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.96668"
                        y3="0.24906"
                        z3="0.67267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.72025"
                        y3="-1.10919"
                        z3="-0.6205"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.5530"
                        y3="-5.76748"
                        z3="-0.80795"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.03912"
                        y3="2.36531"
                        z3="1.90289"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.47416"
                        y3="-1.42192"
                        z3="-0.38739"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.16106"
                        y3="3.0165"
                        z3="1.83157"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.84949"
                        y3="1.72817"
                        z3="3.04187"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.4465"
                        y3="1.88197"
                        z3="2.28501"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.99173"
                        y3="-3.54868"
                        z3="0.39653"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.7895"
                        y3="-4.99737"
                        z3="-0.62003"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.11155"
                        y3="-3.41888"
                        z3="-1.38015"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.9388"
                        y3="-1.47033"
                        z3="-1.92283"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.3388"
                        y3="-1.33174"
                        z3="-1.16814"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.81675"
                        y3="-3.02547"
                        z3="-0.84271"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.07381"
                        y3="-5.3844"
                        z3="-0.94158"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.10344"
                        y3="0.35653"
                        z3="-0.36559"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.95287"
                        y3="2.6707"
                        z3="-1.04856"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.54321"
                        y3="3.07143"
                        z3="-0.28116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C 18 H 19 N 5 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.3554999999997</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/C18H19N5OS2/c1-12-7-3-5-9-14(12)19-17-22-23-18(26-17)25-11-16(24)21-20-15-10-6-4-8-13(15)2/h3-10,19-21H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,22,19,21,14,16,13,15,24,10,12,9,11,25,23,26,4,5,6,7,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.1/rA:45SSO1NNNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s4;s9;s5;s11;s9;s10;s11;s12;s10;s12;s13;s14s19;s15;s16s21;s1s4s7;s2;s3s6s24;s1s2s8;s13;s14;s15;s16;s4;s5;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s6;s24;s24;/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-5163.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=000055987-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000055987</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 16 14 14 14 14 14 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 2 2 2 2 2 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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">0.000242 0.000055 0.084459 0.025759</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.028475e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2472.1580155788</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">724</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="0.29976"
                                 y3="3.032852"
                                 z3="2.004787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.783233"
                                 y3="2.988244"
                                 z3="1.389376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.343966"
                                 y3="0.626175"
                                 z3="-0.18655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.652979"
                                 y3="1.753853"
                                 z3="1.182683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.46073"
                                 y3="-1.293481"
                                 z3="-0.451271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.10603"
                                 y3="0.054992"
                                 z3="-0.416122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.569721"
                                 y3="1.146666"
                                 z3="0.093503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.798848"
                                 y3="1.455148"
                                 z3="0.163728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.603813"
                                 y3="0.909616"
                                 z3="0.528152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.961311"
                                 y3="1.004932"
                                 z3="0.97135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.547185"
                                 y3="-2.339202"
                                 z3="-0.587105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.067246"
                                 y3="-3.677348"
                                 z3="-0.639858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.238425"
                                 y3="0.018274"
                                 z3="-0.511933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.923685"
                                 y3="0.184835"
                                 z3="0.340905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.142223"
                                 y3="-2.118154"
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                                 id="a20"
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                                 y3="-0.707885"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.262216"
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                                 x3="-0.7573"
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                                 id="a23"
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                                 y3="1.840317"
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                                 id="a24"
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                           <atom elementType="C"
                                 id="a26"
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                                 id="a44"
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                                 id="a45"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 19 N 5 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.3554999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N5OS2/c1-12-7-3-5-9-14(12)19-17-22-23-18(26-17)25-11-16(24)21-20-15-10-6-4-8-13(15)2/h3-10,19-21H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,22,19,21,14,16,13,15,24,10,12,9,11,25,23,26,4,5,6,7,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.1/rA:45SSO1NNNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s4;s9;s5;s11;s9;s10;s11;s12;s10;s12;s13;s14s19;s15;s16s21;s1s4s7;s2;s3s6s24;s1s2s8;s13;s14;s15;s16;s4;s5;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s6;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.463559 8.952562 1.095372 2.179545 4.686951 5.710185 5.130241 8.699369 8.575335 7.027396 2.506967 4.342924 4.851107 7.864601 5.491602 8.552070 5.976712 5.975622 5.935689 9.457982 9.503715 9.273631 0.000000 8.098586 10.412232 11.886291 5.350935 9.825787 9.575663 6.404411 7.777313 3.921889 3.454694 8.961766 9.708480 3.444627 2.179341 7.539096 9.163603 4.727739 11.221523 2.182120 1.094866 6.874325 7.792177 6.328337 10.716954 10.739955 8.629553 4.353496 2.506339 7.083753 9.943318 5.829857 10.841486 5.412255 5.413434 4.718448 11.650918 11.729292 11.640944 2.519674 0.000000 6.714070 7.355732 7.191625 5.505981 4.631398 5.005938 4.283013 4.868159 5.013166 6.059066 3.442726 3.943544 3.903622 6.147173 2.166249 3.435126 7.354228 5.461117 4.089497 5.291965 1.096434 2.180673 5.216238 7.075499 6.373009 6.052882 3.293943 7.130254 2.466547 4.344547 6.444975 5.547293 7.907598 7.345068 8.096890 5.962212 5.947108 5.965601 3.651342 5.785117 0.000000 8.925842 9.103595 8.029422 7.931105 5.333596 6.249594 6.643815 6.966114 7.436367 8.356745 3.939094 3.459152 6.351717 8.284381 3.447716 2.184659 9.624708 4.737574 6.299245 7.335172 2.184243 1.094814 7.599424 8.619459 7.561983 8.089297 5.812756 9.160244 4.335707 2.512176 8.822655 5.947393 10.279551 9.523408 10.282282 5.417232 4.742465 5.425355 5.690675 7.589255 2.523375 0.000000 4.307760 3.235423 3.256648 5.193575 2.138247 1.048169 2.825047 1.785809 5.803228 7.219321 2.740973 4.156476 5.354567 8.059988 2.671555 5.118200 8.021907 4.937233 6.476295 7.756020 4.039352 5.095615 3.946452 2.588252 2.103405 2.663525 4.343012 9.129989 2.031388 6.156397 5.968852 2.963726 8.042136 7.863555 9.080430 4.916674 5.995323 4.932725 6.501624 8.646719 4.493669 6.116322 0.000000 4.475903 2.464375 3.261971 6.102839 4.040964 2.695432 4.004455 2.754457 6.969761 8.336014 5.047437 6.362217 6.756886 9.322201 5.134124 7.464262 8.917861 6.802527 7.968420 9.176710 6.475298 7.535214 4.781306 1.101909 2.200226 2.805371 5.820811 10.354929 4.410830 8.451070 6.686429 4.415993 8.616880 8.859846 10.004151 6.702677 7.896590 6.469377 8.087500 10.117756 6.833647 8.554825 2.557999 0.000000 5.355500 2.427988 2.574772 7.460828 4.500352 3.344041 5.476051 4.102503 8.467726 9.806889 5.775178 6.917598 8.362346 10.875442 6.216533 8.187943 10.248144 6.997095 9.617035 10.806219 7.621507 8.514885 6.101262 1.099937 2.142248 3.735942 7.441530 11.889202 5.675190 9.075503 7.922147 4.495140 9.931738 10.053341 11.347852 6.669806 8.079672 6.607193 9.760489 11.772540 8.137362 9.587113 3.651066 1.810704 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H19N5OS2</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="1.517642"
                                 y3="-3.021995"
                                 z3="-0.746586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.505489"
                                 y3="-3.746724"
                                 z3="-0.276466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.80424"
                                 y3="-1.931425"
                                 z3="0.389269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.293307"
                                 y3="-0.902422"
                                 z3="-0.29519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.585585"
                                 y3="0.462273"
                                 z3="0.094612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.864627"
                                 y3="-0.661289"
                                 z3="0.498661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.003458"
                                 y3="-0.672978"
                                 z3="0.478697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.20299"
                                 y3="-1.392271"
                                 z3="0.465443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.878115"
                                 y3="0.344691"
                                 z3="0.089441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.252224"
                                 y3="0.545032"
                                 z3="-0.256968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.027549"
                                 y3="1.72937"
                                 z3="-0.077459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.905141"
                                 y3="2.798044"
                                 z3="-0.466882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.148898"
                                 y3="1.343619"
                                 z3="0.782377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.857832"
                                 y3="1.766785"
                                 z3="0.11282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.638494"
                                 y3="1.981978"
                                 z3="0.110821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.354392"
                                 y3="4.082632"
                                 z3="-0.65352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.044268"
                                 y3="-0.518297"
                                 z3="-1.001005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.385926"
                                 y3="2.535651"
                                 z3="-0.670647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.787029"
                                 y3="2.551161"
                                 z3="1.135438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.14151"
                                 y3="2.770649"
                                 z3="0.804078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.125202"
                                 y3="3.281193"
                                 z3="-0.086358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.974325"
                                 y3="4.342288"
                                 z3="-0.469141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.003428"
                                 y3="-1.334693"
                                 z3="-0.113637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.698358"
                                 y3="-3.028812"
                                 z3="1.058516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.544229"
                                 y3="-1.845885"
                                 z3="0.611714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.139689"
                                 y3="-2.593828"
                                 z3="-0.102026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.102494"
                                 y3="1.165797"
                                 z3="1.036454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.909956"
                                 y3="1.931427"
                                 z3="-0.147876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.947887"
                                 y3="1.184175"
                                 z3="0.40161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.024654"
                                 y3="4.898653"
                                 z3="-0.951134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.923292"
                                 y3="-1.548129"
                                 z3="-0.772539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.577794"
                                 y3="0.249568"
                                 z3="-0.039193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.116112"
                                 y3="-1.467366"
                                 z3="-0.430832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.609993"
                                 y3="-0.748086"
                                 z3="-1.995497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.077229"
                                 y3="-0.177601"
                                 z3="-1.17775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.569306"
                                 y3="1.789791"
                                 z3="-1.471019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.912226"
                                 y3="3.460832"
                                 z3="-0.958149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.87063"
                                 y3="2.153284"
                                 z3="0.250865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.219001"
                                 y3="3.318372"
                                 z3="1.672627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.636316"
                                 y3="3.708097"
                                 z3="1.078102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.052325"
                                 y3="3.456346"
                                 z3="0.056556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.575165"
                                 y3="5.349986"
                                 z3="-0.623523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.819664"
                                 y3="-0.642111"
                                 z3="0.578305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.06327"
                                 y3="-2.80039"
                                 z3="1.929544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.366936"
                                 y3="-3.874417"
                                 z3="1.277187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a43" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 19 N 5 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.3554999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N5OS2/c1-12-7-3-5-9-14(12)19-17-22-23-18(26-17)25-11-16(24)21-20-15-10-6-4-8-13(15)2/h3-10,19-21H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,22,19,21,14,16,13,15,24,10,12,9,11,25,23,26,4,5,6,7,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,24.1/rA:45SSO1NNNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s4;s9;s5;s11;s9;s10;s11;s12;s10;s12;s13;s14s19;s15;s16s21;s1s4s7;s2;s3s6s24;s1s2s8;s13;s14;s15;s16;s4;s5;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s6;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2078162 0.1091832 0.0743868</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= 20503 NPrTT= 102979 LenC2= 16301 LenP2D= 48548.</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= 314 RedAO= T EigKep= 6.36D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 296 296 296 296 296 MxSgAt= 45 MxSgA2= 45.</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">-1840.33935095195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.13982688967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.199524062279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.85021573356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.710388843889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.71442261262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.135793120938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.81451638659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.100093773964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.79600735171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018509034877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.81218657142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016179219708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85540426592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043217694499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85610481855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000700552631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85620789415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103075605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85627193385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064039703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85628040593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008472080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85641338591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132979981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85641750599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004120079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85641660515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000900840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85642218113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005575979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85642315498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000973851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85642319355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85642319537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85642319562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85642319573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1840.85642319572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1840.85642320</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.833708319068e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.267131211918e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.120408454075e+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">IVT=      318712 IEndB=      318712 NGot=   402653184 MDV=   402450023</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450023 LenY=   402350986</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">Fock matrices will be formed incrementally for  20 cycles.</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652416 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 1.00D+03 1.61D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 3.93D+02 3.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 1.55D+00 9.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.28D-03 4.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 3.40D-07 3.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 3.64D-11 5.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 5.06D-15 8.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.17D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 667 with 138 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 300.38 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">388.120 52.666 369.699 -12.979 14.224 143.314</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">702.506 140.591 766.298 -42.721 66.234 264.028</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">PT7872.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T21:59:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-88.15656 -88.13377 -18.73136 -14.07972 -14.06678 -14.05469 -14.05363 -14.04490 -10.03293 -10.01440 -9.99786 -9.97146 -9.95717 -9.94216 -9.93572 -9.92186 -9.91809 -9.91537 -9.91358 -9.91158 -9.90245 -9.89152 -9.89031 -9.88896 -9.88850 -9.88322 -7.75760 -7.73425 -5.77945 -5.77596 -5.76813 -5.75788 -5.75219 -5.74344 -0.98117 -0.96338 -0.91599 -0.90278 -0.80851 -0.79390 -0.79001 -0.75730 -0.74913 -0.73022 -0.71854 -0.68992 -0.68891 -0.66419 -0.64388 -0.64187 -0.61253 -0.60946 -0.57953 -0.56714 -0.55261 -0.55178 -0.52475 -0.51327 -0.50532 -0.49139 -0.48262 -0.46371 -0.44503 -0.44370 -0.42897 -0.42566 -0.41977 -0.41588 -0.41316 -0.40322 -0.39477 -0.39300 -0.38840 -0.38076 -0.37813 -0.37196 -0.36770 -0.36742 -0.36546 -0.35387 -0.34492 -0.33730 -0.33699 -0.32676 -0.32383 -0.31769 -0.30920 -0.29934 -0.29340 -0.29004 -0.28717 -0.27853 -0.27362 -0.25513 -0.23562 -0.23391 -0.22104 -0.20747 -0.20663 -0.20017 -0.14988</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="213">-0.08896 -0.07256 -0.06646 -0.04970 -0.04569 -0.02932 -0.02065 -0.01438 -0.00789 0.00977 0.03100 0.04682 0.06542 0.07791 0.08937 0.09406 0.09895 0.10659 0.11535 0.11671 0.11813 0.12491 0.13001 0.13196 0.13459 0.13784 0.14104 0.14529 0.15405 0.15586 0.15795 0.16207 0.16558 0.17068 0.17911 0.18430 0.19205 0.19609 0.20613 0.21923 0.22238 0.22587 0.23129 0.24180 0.24569 0.25097 0.25412 0.25652 0.25898 0.26483 0.27364 0.27795 0.28257 0.28623 0.29184 0.29670 0.29934 0.30017 0.30497 0.31373 0.31764 0.32600 0.32931 0.33581 0.33982 0.34910 0.35071 0.35302 0.35885 0.36139 0.36684 0.37061 0.37429 0.37839 0.38189 0.38365 0.38662 0.39450 0.39646 0.40106 0.40269 0.40553 0.40845 0.41321 0.41779 0.42592 0.42948 0.43195 0.43500 0.44088 0.44593 0.47070 0.47701 0.47868 0.48661 0.48872 0.49470 0.50544 0.50982 0.52034 0.52773 0.53237 0.53762 0.55449 0.56252 0.57392 0.57559 0.58653 0.59272 0.59590 0.60449 0.61226 0.62124 0.62564 0.63207 0.64200 0.64498 0.66171 0.66239 0.67727 0.69390 0.69689 0.70194 0.71432 0.72971 0.73574 0.75505 0.77036 0.79075 0.80332 0.82119 0.83257 0.83558 0.86940 0.88030 0.89145 0.90051 0.91159 0.92984 0.93843 0.94153 0.95061 0.96149 0.96792 0.99472 1.00372 1.02329 1.03704 1.03873 1.04223 1.05026 1.06237 1.06883 1.07520 1.08397 1.09590 1.10438 1.11385 1.15461 1.16282 1.18711 1.18874 1.19734 1.21566 1.23609 1.26578 1.28298 1.31136 1.33746 1.34376 1.36580 1.39606 1.43773 1.45890 1.47826 1.51611 1.54275 1.56258 1.66076 5.05190 5.06107 5.09555 5.10952 5.13459 5.19528 7.36694 7.47827 22.29189 22.30673 22.38510 22.39785 22.41117 22.54233 22.56080 22.57126 22.58532 22.60252 22.60941 22.63964 22.64871 22.67656 22.68466 22.70878 22.77558 22.80326 31.41729 31.46573 31.46799 31.53569 31.54683 41.54776 191.61802 191.74505</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O N N N N N C C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">0.267242 0.315969 -0.314206 -0.391419 -0.402244 -0.304107 -0.079055 -0.128474 0.278806 0.269287 0.337750 0.303275 -0.297140 -0.383341 -0.402537 -0.387873 -0.849706 -0.833320 -0.253628 -0.245316 -0.232277 -0.276143 -0.128819 -0.776948 0.273841 -0.391762 0.309377 0.231557 0.243721 0.223885 0.346504 0.356920 0.229961 0.232592 0.252614 0.229608 0.234923 0.229594 0.232916 0.231599 0.217993 0.222055 0.413417 0.299021 0.293889</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S S O N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.267242 0.315969 -0.314206 -0.044915 -0.045324 0.109310 -0.079055 -0.128474 0.278806 0.269287 0.337750 0.303275 0.012237 -0.151785 -0.158816 -0.163987 -0.134540 -0.139194 -0.020712 -0.013717 -0.014284 -0.054088 -0.128819 -0.184038 0.273841 -0.391762</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.77279084e+00 -4.47661026e-01 -2.12739544e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.88120415e+02 5.26658014e+01 3.69698792e+02 -1.29789032e+01 1.42241768e+01 1.43314272e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6899 -4.5812 -3.4401 0.0011 0.0017 0.0019 8.3089 16.6874 21.2840</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">7.7332 16.5628 21.2613 36.1075 46.4100 55.3391 65.3707 78.1018 110.0717 124.3368 135.8144 150.7953 162.2645 172.7080 182.3757 189.1464 199.2969 232.9033 240.6318 245.4342 266.0549 270.2084 282.5429 326.3392 334.9039 377.8667 390.0867 435.3996 439.2384 445.6549 471.6352 494.4352 495.5725 505.7127 508.1444 535.2941 536.7683 539.4581 546.7968 569.4206 577.2651 585.8959 594.7307 642.0560 666.1402 699.1756 714.1564 725.0489 745.8459 765.0861 767.3920 772.3783 797.8479 832.3011 834.8822 836.5544 869.7436 880.9451 906.7010 926.6511 954.7438 963.0365 965.0190 976.4092 978.5212 982.5334 997.7433 1011.6028 1042.0501 1042.2685 1051.8654 1052.5472 1095.3369 1102.5765 1140.7802 1141.4705 1169.9043 1176.3219 1188.2134 1197.2381 1204.7877 1235.0893 1260.1261 1278.6839 1296.4650 1302.7157 1323.1877 1365.1115 1376.4142 1381.2599 1396.6072 1399.7071 1411.7551 1431.9517 1439.3741 1448.8579 1461.6812 1474.0030 1482.5435 1486.5768 1487.9720 1497.5270 1514.5125 1560.0932 1577.6152 1584.4340 1595.0341 1599.1666 1619.1278 1626.7223 2950.9011 2951.8169 3018.7769 3019.4041 3049.6837 3066.8531 3085.8116 3090.7426 3117.7215 3126.6714 3126.6769 3141.3612 3142.8202 3151.8493 3163.9489 3164.2929 3184.8452 3517.0326 3554.0583</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.9402 5.2837 4.4733 5.1541 6.2857 8.4642 7.0614 8.5673 4.8951 6.0016 6.8728 4.4280 3.6265 3.2746 1.0875 1.1089 7.3521 6.2257 3.7105 6.9280 3.7250 3.5489 7.7995 7.6258 6.8563 2.8220 3.9356 2.7822 5.8450 2.8689 4.3076 1.7945 1.2453 4.7578 5.7897 5.4097 3.7235 4.4444 4.5617 3.0825 8.8800 7.9696 7.1937 5.7438 8.7076 6.7217 2.2918 3.2004 1.5065 5.5677 1.2867 4.7646 7.1966 1.9686 4.4326 2.2479 1.9459 1.2959 1.2603 1.3615 1.3638 4.4281 1.6139 2.4907 1.5934 2.0099 1.3079 7.4213 1.5239 1.5109 2.1775 2.0608 2.5000 2.6348 1.2936 3.2397 1.1993 1.1470 1.4799 1.8018 2.8935 1.2047 2.7392 2.2328 2.1098 1.5030 1.6693 7.1247 6.2755 3.6391 1.2550 1.3792 1.1483 1.6148 2.1977 2.3046 1.6186 1.0443 1.0503 1.5904 1.1601 2.5684 1.5592 9.0977 6.8394 2.4049 3.1828 4.8539 5.8793 6.2648 1.0406 1.0396 1.0974 1.0981 1.0591 1.0966 1.0954 1.0940 1.0866 1.0882 1.0881 1.0902 1.1066 1.0926 1.0978 1.0998 1.0959 1.0768 1.0759</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0002 0.0009 0.0012 0.0040 0.0080 0.0153 0.0178 0.0308 0.0349 0.0547 0.0747 0.0593 0.0563 0.0575 0.0213 0.0234 0.1721 0.1990 0.1266 0.2459 0.1554 0.1527 0.3668 0.4785 0.4531 0.2374 0.3528 0.3108 0.6644 0.3357 0.5645 0.2585 0.1802 0.7169 0.8808 0.9133 0.6321 0.7620 0.8036 0.5889 1.7435 1.6119 1.4992 1.3951 2.2766 1.9360 0.6887 0.9913 0.4938 1.9202 0.4464 1.6747 2.6991 0.8035 1.8204 0.9269 0.8673 0.5925 0.6104 0.6888 0.7324 2.4197 0.8855 1.3990 0.8989 1.1432 0.7671 4.4746 0.9749 0.9670 1.4195 1.3451 1.7672 1.8872 0.9919 2.4870 0.9671 0.9351 1.2311 1.5217 2.4745 1.0827 2.5627 2.1509 2.0894 1.5028 1.7220 7.8227 7.0048 4.0906 1.4422 1.5920 1.3484 1.9508 2.6826 2.8504 2.0375 1.3369 1.3601 2.0707 1.5133 3.3936 2.1072 13.0462 10.0294 3.5571 4.7709 7.3135 9.0811 9.7675 5.3387 5.3369 5.8924 5.8984 5.8036 6.0772 6.1453 6.1573 6.2230 6.2677 6.2676 6.3383 6.4397 6.3952 6.4749 6.4882 6.5491 7.8475 8.0072</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.0514 0.4698 0.4585 0.6653 0.2894 2.2963 0.7588 0.8509 4.9473 7.5961 1.5296 4.5452 0.5614 0.2868 0.9332 1.3868 5.4833 2.1001 1.1786 9.2992 3.8500 5.7740 2.4699 5.1387 0.4244 3.2613 0.5028 0.1087 1.2641 14.2793 10.6772 22.6464 95.0315 1.2469 12.8101 17.1689 1.9759 58.9945 5.1813 23.3912 7.4295 6.0497 0.4454 7.8673 36.3819 3.5990 8.4557 1.4838 60.6759 8.2659 94.6883 0.6220 3.8729 6.6806 4.6598 4.6991 3.3633 3.0520 90.7150 41.3479 3.5224 29.1358 22.9745 12.5972 3.1480 10.6894 1.5996 45.5781 6.2665 6.0191 30.4689 17.1246 0.7991 19.8722 34.0154 14.9705 4.2870 0.5162 12.7890 2.7894 4.8966 19.2789 9.4422 37.2645 3.7194 12.4789 65.2654 40.4049 39.1374 41.1094 14.5413 27.0068 29.5290 14.9045 33.7260 130.2926 82.6201 14.1487 15.2910 28.7167 18.5919 217.8128 26.8399 1039.2302 108.7025 19.8265 215.9770 39.6938 0.8996 72.6621 30.3528 33.7669 22.7058 21.4392 7.2872 807.7244 12.9831 14.5499 9.9623 6.9863 37.5023 16.9765 0.7461 21.2834 22.8523 11.9285 10.4840 64.6492 92.2557</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">16 16 8 7 7 7 7 7 6 6 6 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 1 1</array>
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      </module>
   </module>
</module>
