<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-EXP-3-24</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">WTGUO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBE1PBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</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</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=thf)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">em=gd3bj</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pbe1pbe</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="C"
                        id="a1"
                        x3="2.97858"
                        y3="1.59673"
                        z3="-0.55133"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.66058"
                        y3="2.14018"
                        z3="-1.01244"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.46648"
                        y3="1.63607"
                        z3="-0.66834"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.34502"
                        y3="0.43357"
                        z3="0.25202"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63213"
                        y3="0.03791"
                        z3="1.01646"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.81144"
                        y3="0.98349"
                        z3="0.82229"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.02559"
                        y3="-0.84493"
                        z3="-0.48717"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.94259"
                        y3="-1.79426"
                        z3="-0.45058"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.02835"
                        y3="-1.32994"
                        z3="0.42094"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.44634"
                        y3="0.66922"
                        z3="0.98321"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.99881"
                        y3="0.68426"
                        z3="-1.16762"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.58468"
                        y3="1.2157"
                        z3="1.72071"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.03125"
                        y3="-1.94265"
                        z3="0.71107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.36629"
                        y3="-0.17436"
                        z3="2.5048"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.96979"
                        y3="-3.13344"
                        z3="-1.08796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.80531"
                        y3="2.26535"
                        z3="-1.14598"/>
                  <atom elementType="S"
                        id="a17"
                        x3="-1.49731"
                        y3="-1.08839"
                        z3="-1.40261"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.74474"
                        y3="-0.40003"
                        z3="-0.34002"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.74639"
                        y3="-0.6524"
                        z3="1.0363"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.76077"
                        y3="-0.12502"
                        z3="1.83215"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.78974"
                        y3="0.62317"
                        z3="1.25847"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.80036"
                        y3="0.84624"
                        z3="-0.11821"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.77672"
                        y3="0.34393"
                        z3="-0.9199"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.2860"
                        y3="2.35979"
                        z3="-0.80474"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.69071"
                        y3="3.01836"
                        z3="-1.66728"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.26809"
                        y3="-0.56329"
                        z3="2.99515"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.09048"
                        y3="0.77537"
                        z3="2.98646"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.54524"
                        y3="-0.89317"
                        z3="2.64927"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.46935"
                        y3="-3.09192"
                        z3="-2.07061"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.0472"
                        y3="-3.52239"
                        z3="-1.24821"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.54101"
                        y3="-3.83696"
                        z3="-0.46474"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.60246"
                        y3="3.20837"
                        z3="-1.67337"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.48562"
                        y3="2.47379"
                        z3="-0.30403"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.34993"
                        y3="1.60092"
                        z3="-1.83469"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.95699"
                        y3="-1.26207"
                        z3="1.48299"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.75274"
                        y3="-0.31355"
                        z3="2.90865"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.58725"
                        y3="1.02872"
                        z3="1.88569"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.6056"
                        y3="1.42711"
                        z3="-0.57479"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.77414"
                        y3="0.53775"
                        z3="-1.99545"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.3793"
                        y3="2.64879"
                        z3="-1.86234"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.1418"
                        y3="1.71797"
                        z3="-0.54572"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.35584"
                        y3="3.26559"
                        z3="-0.18474"/>
               </atomArray>
               <bondArray/>
               <formula concise="C19H20O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.26709999999986</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/C19H20O2S/c1-11-10-12(2)17(20)19(4)15(11)16(13(3)18(19)21)22-14-8-6-5-7-9-14/h5-10,12,15H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,24,15,14,21,20,22,19,23,2,3,1,8,18,4,7,6,9,5,12,13,17/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:42CC3C3CCC3C3C3C3HHO1O1CCCSC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s5s8;s4;s1;s6;s9;s5;s8;s3;s7;s17;s18;s19;s20;s21;s18s22;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;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">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=24_dias.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-13,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=20/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3</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=5,53=20/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=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=2,8=2,9=2,10=2,19=2,28=1/1</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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">12 12 12 12 12 12 12 12 12 1 1 16 16 12 12 12 32 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 1 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">-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 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 6 11 24 3 25 4 16 5 7 10 6 9 14 12 8 17 9 15 13 26 27 28 29 30 31 32 33 34 18 19 23 20 35 21 36 22 37 23 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4984 1.5136 1.1013 1.5349 1.3411 1.0959 1.5192 1.4972 1.5484 1.5226 1.1029 1.524 1.5436 1.5267 1.2079 1.3564 1.7502 1.4677 1.4834 1.2105 1.0977 1.1 1.1008 1.1031 1.1006 1.0998 1.0994 1.1023 1.1011 1.7774 1.3993 1.3981 1.393 1.0929 1.3956 1.0929 1.3947 1.0927 1.3939 1.0928 1.0929 1.1003 1.1006 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 2 2 6 6 11 1 1 3 2 2 4 3 3 3 5 5 7 4 4 4 6 6 9 1 1 5 4 4 8 7 7 9 5 5 8 5 5 5 26 26 27 8 8 8 29 29 30 3 3 3 32 32 33 7 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 18 18 22 1 1 1 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 11 24 11 24 24 3 25 25 4 16 16 5 7 10 7 10 10 6 9 14 9 14 14 5 12 12 8 17 17 9 15 15 8 13 13 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 18 19 23 23 20 35 35 21 36 36 22 37 37 23 38 38 22 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">109.2148 98.3061 121.2083 100.0326 116.4442 107.6902 124.6064 116.767 118.6228 121.6139 121.099 117.2621 115.7791 112.954 106.8512 103.1468 108.889 109.0635 114.9483 104.4384 111.8431 107.5798 110.1943 107.3131 116.9017 121.7662 121.3248 113.6303 125.1276 121.1278 108.823 129.2963 121.8164 108.6356 124.661 126.5193 109.9801 110.5164 110.4023 108.4389 108.8307 108.6209 110.9209 111.3876 110.0918 107.582 107.0758 109.6566 110.9065 111.1035 111.4736 108.5468 107.9883 106.6534 102.9203 121.2664 118.4359 120.2022 119.6385 120.1183 120.243 120.3323 119.4776 120.1844 119.81 120.077 120.1123 120.298 120.2007 119.497 119.6886 120.0533 120.2556 111.1916 109.4851 111.7427 108.2659 108.6698 107.3502</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">6 6 11 11 24 24 2 2 11 11 24 24 2 2 2 6 6 6 11 11 11 1 1 25 25 2 2 2 16 16 16 2 2 2 4 4 4 3 3 3 7 7 7 10 10 10 3 3 5 5 10 10 4 4 9 9 14 14 4 4 6 6 14 14 4 4 4 6 6 6 9 9 9 4 4 17 17 4 8 7 7 15 15 7 7 7 9 9 9 7 7 17 17 23 23 17 17 19 19 18 18 35 35 19 19 36 36 20 20 37 37 21 21 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">2 2 2 2 2 2 6 6 6 6 6 6 24 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 4 4 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 8 8 8 8 17 17 9 9 9 9 15 15 15 15 15 15 18 18 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">3 25 3 25 3 25 5 12 5 12 5 12 40 41 42 40 41 42 40 41 42 4 16 4 16 5 7 10 5 7 10 32 33 34 32 33 34 6 9 14 6 9 14 6 9 14 8 17 8 17 8 17 1 12 1 12 1 12 8 13 8 13 8 13 26 27 28 26 27 28 26 27 28 9 15 9 15 18 18 5 13 5 13 29 30 31 29 30 31 19 23 20 35 20 35 22 39 22 39 21 36 21 36 22 37 22 37 23 38 23 38 18 39 18 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-30.3932 148.8848 73.3355 -107.3865 -170.0814 9.1966 47.8296 -133.1439 -54.7044 124.3221 -170.3398 8.6868 -50.8221 -170.4103 70.7955 172.2012 52.613 -66.1812 60.9252 -58.6629 -177.4572 0.1827 178.3145 -179.0829 -0.9511 13.5793 -105.0314 135.0413 -164.6211 76.7681 -43.1591 -6.8702 -127.6941 113.4953 171.3401 50.5162 -68.2944 4.7716 -112.8584 131.4025 128.6587 11.0287 -104.7104 -115.5931 126.7769 11.0378 115.0315 -61.1016 -10.6964 173.1706 -126.3197 57.5472 -36.4213 144.5476 79.4191 -99.612 -163.8913 17.0776 -8.7545 175.9089 -131.3341 53.3293 110.1068 -65.2297 173.5615 -66.7426 53.4516 -57.2682 62.4277 -177.3782 59.5874 179.2833 -60.5225 5.3848 -177.5378 -178.3096 -1.2322 -44.0167 140.1224 2.4178 177.6446 -174.9207 0.3061 93.705 -26.0984 -147.964 -89.5508 150.6458 28.7802 -43.4892 140.0577 -178.2838 1.5698 -1.8927 177.9609 177.2023 -3.3754 0.7102 -179.8675 1.6098 -179.2539 -178.2437 0.8927 -0.1461 179.5525 -179.2763 0.4223 -1.0501 179.7043 179.2514 0.0058 0.7658 -178.6554 -179.9833 0.5955</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <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:integer" dictRef="cc:uniqatoms">42</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX=  0.250000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.750000  0.750000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</scalar>
               </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>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 19 out of a maximum of 248</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="120">0.00051 0.00108 0.00298 0.00361 0.00461 0.00798 0.00917 0.01007 0.01080 0.01349 0.01589 0.01641 0.01861 0.02091 0.02131 0.02147 0.02154 0.02159 0.02164 0.02168 0.02169 0.02343 0.02757 0.02925 0.03185 0.03555 0.04065 0.04628 0.04751 0.04842 0.05498 0.05576 0.05638 0.05704 0.06218 0.06417 0.07162 0.07306 0.07315 0.07381 0.07460 0.09691 0.10729 0.13469 0.15817 0.15912 0.15946 0.15979 0.15998 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16005 0.16010 0.16017 0.16049 0.16081 0.16136 0.16258 0.17053 0.19965 0.20965 0.22002 0.22010 0.23415 0.23665 0.24510 0.24858 0.24990 0.25047 0.25186 0.25688 0.27172 0.27658 0.28267 0.29251 0.29357 0.29724 0.29888 0.30672 0.31126 0.31951 0.32156 0.32907 0.33337 0.33364 0.33431 0.33602 0.33605 0.33615 0.33656 0.33679 0.33696 0.33706 0.33758 0.33931 0.34019 0.34145 0.34208 0.34384 0.34478 0.34480 0.34487 0.34507 0.34576 0.35381 0.42173 0.42281 0.44846 0.46092 0.46203 0.46520 0.46795 0.50160 0.54186 0.99090 1.00732</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.77323493e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">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 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 A77 A78 A79 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
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                  </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">0.000010 0.000002 0.001129 0.000221</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.837726e-09</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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 6 11 24 3 25 4 16 5 7 10 6 9 14 12 8 17 9 15 13 26 27 28 29 30 31 32 33 34 18 19 23 20 35 21 36 22 37 23 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.5056 1.5155 1.1091 1.5166 1.3407 1.0959 1.5189 1.4954 1.5505 1.5201 1.1022 1.5249 1.5428 1.523 1.2062 1.3568 1.7508 1.4678 1.4835 1.2111 1.0981 1.0999 1.1006 1.1029 1.1004 1.0999 1.0994 1.1024 1.1013 1.7781 1.3992 1.3982 1.393 1.0929 1.3956 1.0929 1.3947 1.0927 1.3939 1.0928 1.0929 1.1003 1.0991 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 2 2 6 6 11 1 1 3 2 2 4 3 3 3 5 5 7 4 4 4 6 6 9 1 1 5 4 4 8 7 7 9 5 5 8 5 5 5 26 26 27 8 8 8 29 29 30 3 3 3 32 32 33 7 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 18 18 22 1 1 1 40 40 41</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 11 24 11 24 24 3 25 25 4 16 16 5 7 10 7 10 10 6 9 14 9 14 14 5 12 12 8 17 17 9 15 15 8 13 13 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 18 19 23 23 20 35 35 21 36 36 22 37 37 23 38 38 22 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">106.1137 108.9482 113.2092 106.3181 112.6636 109.2916 123.7068 116.9476 119.2895 120.5316 121.8668 117.6015 115.2333 112.0304 107.5717 103.4646 108.9678 109.4485 113.6336 104.392 112.6527 106.1092 110.7434 108.7922 114.8426 123.0393 122.1164 113.7727 124.4589 121.6268 108.7004 129.2606 121.9444 108.9769 124.4531 126.4701 110.0066 110.5594 110.4949 108.3602 108.7364 108.6261 110.9763 111.3505 110.042 107.6116 107.0619 109.6752 111.0691 111.119 111.2599 108.6608 107.9416 106.6191 102.5702 121.2504 118.4626 120.1936 119.6399 120.0998 120.26 120.3424 119.4778 120.1745 119.7987 120.0828 120.1178 120.3043 120.2023 119.4892 119.6917 120.0522 120.2542 110.3563 111.1292 110.876 108.3391 108.2515 107.7819</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">6 6 11 11 24 24 2 2 11 11 24 24 2 2 2 6 6 6 11 11 11 1 1 25 25 2 2 2 16 16 16 2 2 2 4 4 4 3 3 3 7 7 7 10 10 10 3 3 5 5 10 10 4 4 9 9 14 14 4 4 6 6 14 14 4 4 4 6 6 6 9 9 9 4 4 17 17 4 8 7 7 15 15 7 7 7 9 9 9 7 7 17 17 23 23 17 17 19 19 18 18 35 35 19 19 36 36 20 20 37 37 21 21 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">2 2 2 2 2 2 6 6 6 6 6 6 24 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 4 4 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 8 8 8 8 17 17 9 9 9 9 15 15 15 15 15 15 18 18 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">3 25 3 25 3 25 5 12 5 12 5 12 40 41 42 40 41 42 40 41 42 4 16 4 16 5 7 10 5 7 10 32 33 34 32 33 34 6 9 14 6 9 14 6 9 14 8 17 8 17 8 17 1 12 1 12 1 12 8 13 8 13 8 13 26 27 28 26 27 28 26 27 28 9 15 9 15 18 18 5 13 5 13 29 30 31 29 30 31 19 23 20 35 20 35 22 39 22 39 21 36 21 36 22 37 22 37 23 38 23 38 18 39 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-36.7708 140.4786 77.3334 -105.4171 -160.8453 16.4042 57.4955 -122.9613 -58.4017 121.1415 -178.0909 1.4522 -60.4102 179.3796 59.5253 179.1721 58.9619 -60.8924 61.2187 -58.9915 -178.8458 -2.1663 177.7211 -179.355 0.5324 21.9854 -95.9438 143.7311 -157.9067 84.1642 -36.1609 -8.1243 -129.214 112.1483 171.7662 50.6766 -67.9612 0.0425 -115.1065 127.0235 122.6731 7.5242 -110.3459 -120.9472 123.9038 6.0338 116.2162 -59.506 -8.5175 175.7602 -124.557 59.7208 -40.7462 139.706 73.382 -106.1658 -168.7182 11.734 -4.8906 178.5455 -125.2153 58.2208 115.5956 -60.9683 174.0152 -66.3424 53.9465 -57.4807 62.1617 -177.5494 58.769 178.4113 -61.2997 5.6193 -177.9211 -178.5229 -2.0632 -46.8258 137.7726 -0.2029 176.2737 -176.9728 -0.4963 94.8568 -24.9965 -146.8264 -89.0958 151.0509 29.221 -42.5484 140.9596 -178.286 1.4773 -1.8541 177.9092 177.2108 -3.2821 0.6805 -179.8125 1.5872 -179.2523 -178.1757 0.9847 -0.1481 179.5621 -179.3026 0.4075 -1.0392 179.7108 179.2508 0.0008 0.7707 -178.7353 -179.974</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0559181347</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
                  </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="C"
                                 id="a1"
                                 x3="2.978576"
                                 y3="1.596725"
                                 z3="-0.551333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.660584"
                                 y3="2.140182"
                                 z3="-1.012439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.466476"
                                 y3="1.636071"
                                 z3="-0.668341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.345021"
                                 y3="0.433567"
                                 z3="0.252024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.63213"
                                 y3="0.037912"
                                 z3="1.016455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.811441"
                                 y3="0.983491"
                                 z3="0.822292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.025585"
                                 y3="-0.844934"
                                 z3="-0.487174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.942588"
                                 y3="-1.794255"
                                 z3="-0.450579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.028351"
                                 y3="-1.329938"
                                 z3="0.420935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.446338"
                                 y3="0.669216"
                                 z3="0.98321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.998808"
                                 y3="0.684264"
                                 z3="-1.167621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.584676"
                                 y3="1.215702"
                                 z3="1.72071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.031248"
                                 y3="-1.94265"
                                 z3="0.711068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.366292"
                                 y3="-0.174356"
                                 z3="2.5048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.96979"
                                 y3="-3.133439"
                                 z3="-1.087962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.805307"
                                 y3="2.265347"
                                 z3="-1.145977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a17"
                                 x3="-1.497305"
                                 y3="-1.08839"
                                 z3="-1.40261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.744735"
                                 y3="-0.40003"
                                 z3="-0.340023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.746387"
                                 y3="-0.6524"
                                 z3="1.036302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.760765"
                                 y3="-0.12502"
                                 z3="1.832152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.789735"
                                 y3="0.62317"
                                 z3="1.258474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.800362"
                                 y3="0.846238"
                                 z3="-0.118206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.776716"
                                 y3="0.343927"
                                 z3="-0.919895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.286005"
                                 y3="2.359787"
                                 z3="-0.804743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.690712"
                                 y3="3.018355"
                                 z3="-1.667276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.268086"
                                 y3="-0.563288"
                                 z3="2.995152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.09048"
                                 y3="0.775366"
                                 z3="2.986457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.545244"
                                 y3="-0.893166"
                                 z3="2.649265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.469352"
                                 y3="-3.091917"
                                 z3="-2.07061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.047204"
                                 y3="-3.522388"
                                 z3="-1.248214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.541012"
                                 y3="-3.836958"
                                 z3="-0.464743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.602458"
                                 y3="3.208368"
                                 z3="-1.673366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.485616"
                                 y3="2.47379"
                                 z3="-0.304033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.349928"
                                 y3="1.600917"
                                 z3="-1.834691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.956989"
                                 y3="-1.262068"
                                 z3="1.482991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.752743"
                                 y3="-0.313552"
                                 z3="2.908647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.587246"
                                 y3="1.028721"
                                 z3="1.885691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.605601"
                                 y3="1.42711"
                                 z3="-0.574785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.774135"
                                 y3="0.537746"
                                 z3="-1.995445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.379301"
                                 y3="2.648788"
                                 z3="-1.862341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.141797"
                                 y3="1.717968"
                                 z3="-0.545722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.355837"
                                 y3="3.265592"
                                 z3="-0.184744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C19H20O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.26709999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20O2S/c1-11-10-12(2)17(20)19(4)15(11)16(13(3)18(19)21)22-14-8-6-5-7-9-14/h5-10,12,15H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,24,15,14,21,20,22,19,23,2,3,1,8,18,4,7,6,9,5,12,13,17/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:42CC3C3CCC3C3C3C3HHO1O1CCCSC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s5s8;s4;s1;s6;s9;s5;s8;s3;s7;s17;s18;s19;s20;s21;s18s22;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.498355 0.000000 2.515131 1.341054 0.000000 2.988968 2.498421 1.519157 0.000000 2.588585 2.921773 2.598345 1.548402 0.000000 1.513551 2.455330 2.854244 2.590531 1.524006 0.000000 3.871795 3.468427 2.535810 1.522605 2.405896 3.620298 0.000000 3.956532 4.038688 3.470049 2.411209 2.446322 3.581715 1.356432 0.000000 3.227009 3.772472 3.524654 2.443784 1.543583 2.475131 2.297508 1.467654 0.000000 3.865893 3.253533 2.120297 1.102911 2.172482 3.276856 2.152141 3.170734 3.230612 0.000000 1.101275 1.983589 2.750986 3.020071 2.656270 2.020989 3.456647 3.299280 2.742682 4.061445 0.000000 2.382166 3.467982 3.950626 3.641996 2.386546 1.207878 4.706905 4.555762 3.254512 4.134202 2.994683 0.000000 3.758139 4.638827 4.613900 3.615653 2.444058 2.936492 3.461935 2.394566 1.210535 4.357695 3.229737 3.361673 0.000000 3.882800 4.220742 3.762464 2.547070 1.526728 2.501979 3.367329 3.396743 2.473092 2.512464 4.109624 2.732816 3.019340 0.000000 5.166976 5.319208 4.814315 3.861273 3.863254 4.897945 2.566899 1.483378 2.578747 4.555805 4.324132 5.800112 2.983973 4.671330 0.000000 3.888242 2.472674 1.497183 2.575477 3.946983 4.312552 3.273505 4.474269 4.838482 2.685131 4.119659 5.347111 5.989575 4.898588 5.683417 0.000000 5.288480 4.533009 3.437772 2.906601 4.112638 5.273345 1.750215 2.712506 3.976671 3.144177 4.838652 6.394568 5.070028 4.929858 3.219905 3.433988 0.000000 6.065309 5.129489 3.816461 3.254535 4.603126 5.842619 2.759234 3.943658 4.922005 2.859521 5.903296 6.849719 6.070128 5.004447 4.672112 3.393402 1.777361 0.000000 6.352507 5.605109 4.297138 3.369157 4.432644 5.797533 3.124230 4.138017 4.861672 2.653246 6.296921 6.636308 5.928878 4.393079 4.947527 4.128363 2.774632 1.399273 0.000000 7.352831 6.527929 5.217612 4.434671 5.456668 6.741106 4.455235 5.488054 6.079245 3.512398 7.439450 7.467627 7.119835 5.171228 6.321060 4.828855 4.063867 2.413771 1.393007 0.000000 8.035538 7.004640 5.689142 5.235896 6.453019 7.622202 5.282021 6.451692 7.141596 4.352354 8.157884 8.408063 8.249295 6.331354 7.265673 4.934957 4.566279 2.790010 2.419031 1.395591 0.000000 7.827050 6.649644 5.354070 5.175165 6.581626 7.670914 5.078848 6.329625 7.187332 4.494661 7.871122 8.592263 8.354622 6.778598 7.076221 4.362413 4.037656 2.414123 2.792422 2.414125 1.394676 0.000000 6.880357 5.727070 4.442701 4.286041 5.753148 6.844565 3.958740 5.202299 6.188574 3.849551 6.788588 7.869109 7.364567 6.200620 5.886394 3.545735 2.735006 1.398109 2.425067 2.791761 2.418569 1.393870 0.000000 1.534878 2.642763 3.889880 4.512032 3.968743 2.591481 5.381533 5.344150 4.495927 5.333842 2.143813 2.859844 4.731074 5.089173 6.422852 5.103608 6.759737 7.567289 7.868752 8.824850 9.467933 9.237111 8.311704 0.000000 2.219224 1.095859 2.099365 3.489373 4.011095 3.405092 4.389000 5.020085 4.835522 4.136486 2.721903 4.279615 5.662608 5.263542 6.220925 2.658737 5.205656 5.755011 6.361731 7.200375 7.502874 7.017959 6.132203 2.813044 0.000000 4.212838 4.872227 4.637258 3.495232 2.163590 2.721963 4.179336 3.891695 2.696631 3.596536 4.406702 2.553902 2.775265 1.097700 4.996305 5.881825 5.813279 6.023157 5.384234 6.155623 7.364548 7.851288 7.258806 5.201497 5.907602 0.000000 4.093348 4.263673 3.806277 2.854761 2.172126 2.772838 3.992128 4.293954 3.448740 2.527069 4.572350 2.831435 4.041236 1.100017 5.647496 4.784461 5.425323 5.211132 4.534663 5.067316 6.130744 6.659277 6.255823 5.205282 5.200818 1.782926 0.000000 4.729111 4.883980 4.172500 2.747194 2.171243 3.463426 3.188326 3.252518 2.712163 2.489982 4.803840 3.814143 3.322385 1.100762 4.377891 5.118990 4.541785 4.472470 3.673480 4.449656 5.718004 6.265774 5.740091 6.041951 5.936718 1.787916 1.787451 0.000000 5.154544 5.341456 5.032493 4.368957 4.399125 5.174846 3.129064 2.141473 3.102394 5.209780 4.173028 6.115904 3.390880 5.427445 1.103124 5.893157 3.641620 5.291476 5.777249 7.168553 8.003802 7.657040 6.375767 6.265543 6.127569 5.717857 6.377566 5.288261 0.000000 5.987178 5.919192 5.216303 4.249016 4.541434 5.723792 2.783596 2.145310 3.449757 4.765302 5.194286 6.667425 3.976333 5.224213 1.100563 5.838069 2.837424 4.224997 4.554276 5.900957 6.779435 6.553955 5.381955 7.319382 6.780655 5.667715 6.139825 4.738581 1.778084 0.000000 5.621299 6.003372 5.581230 4.492386 4.149321 5.148512 3.377416 2.128602 2.703160 5.133394 4.802151 5.872150 2.681742 4.718407 1.099834 6.573235 4.203045 5.495057 5.547642 6.867536 7.933510 7.890845 6.779764 6.786032 6.961596 4.818343 5.778174 4.399376 1.771731 1.798669 0.000000 4.084135 2.588282 2.150538 3.507758 4.720203 4.778399 4.262522 5.376673 5.648316 3.678187 4.426737 5.746526 6.739609 5.725021 6.559968 1.099352 4.397293 4.403146 5.181145 5.777113 5.728195 5.061677 4.341504 5.037029 2.301037 6.652854 5.522634 6.068356 6.644079 6.766989 7.462697 0.000000 4.556250 3.242176 2.155263 2.796952 4.171035 4.685541 3.630311 4.912622 5.228947 2.448179 4.904921 5.602699 6.398237 4.799542 6.171271 1.102333 3.727752 3.137757 3.627548 4.061207 4.096758 3.697431 3.188219 5.794421 3.499149 5.847969 4.510902 4.917596 6.544442 6.238161 7.000846 1.787357 0.000000 4.514751 3.167031 2.158919 2.930860 4.411880 4.975718 3.090611 4.324186 5.009045 3.102436 4.494079 6.094225 6.183240 5.418545 5.324737 1.101093 2.727780 2.860648 3.907702 4.715584 4.728206 3.927003 2.882044 5.779309 3.358966 6.411021 5.466314 5.469734 5.479661 5.318769 6.309103 1.780066 1.767267 0.000000 6.055656 5.557815 4.347485 3.112830 3.845696 5.311966 2.790318 3.525544 4.124985 2.502340 5.947594 6.075023 5.093286 3.642994 4.321789 4.547582 2.927143 2.164956 1.092875 2.160648 3.410129 3.885043 3.415331 7.571429 6.446078 4.541606 3.962148 2.785221 5.264622 4.026885 4.760224 5.637565 4.168007 4.424050 0.000000 7.805849 7.120382 5.864954 4.940395 5.718459 7.008831 5.070076 5.960119 6.375171 3.950374 7.949531 7.588645 7.314769 5.136827 6.799041 5.637205 4.926897 3.402560 2.152498 1.092909 2.162376 3.406532 3.884660 9.249728 7.853144 6.026627 4.964736 4.344643 7.731920 6.427063 7.198471 6.582025 4.819798 5.651369 2.481312 0.000000 8.923846 7.884513 6.598447 6.181818 7.338710 8.465861 6.330335 7.487729 8.105930 5.231888 9.119303 9.175311 9.191693 7.083952 8.316304 5.795446 5.658860 3.882654 3.408535 2.161022 1.092656 2.160576 3.408559 10.319460 8.339718 8.091455 6.772584 6.471795 9.078962 7.824706 8.944911 6.501220 4.868931 5.667761 4.311455 2.492697 0.000000 8.585885 7.314196 6.076392 6.089388 7.539673 8.543724 6.025482 7.298726 8.177408 5.442403 8.656739 9.474977 9.359693 7.788185 8.018586 4.906294 4.887855 3.402662 3.885237 3.406739 2.161665 1.092834 2.153417 9.938140 7.547303 8.871363 7.612143 7.321958 8.527254 7.473073 8.876745 5.423209 4.259474 4.441658 4.977800 4.312457 2.492588 0.000000 6.986129 5.750676 4.577150 4.693551 6.208790 7.176917 4.270634 5.483823 6.557132 4.468098 6.824919 8.271731 7.732452 6.869009 6.066791 3.538381 2.860022 2.163218 3.415290 3.884577 3.409799 2.161559 1.092877 8.348860 6.010463 7.913708 6.967086 6.502144 6.377637 5.561749 7.052083 4.158785 3.441869 2.651972 4.317507 4.977478 4.311803 2.482642 0.000000 2.188060 2.893516 4.214431 5.064895 4.759316 3.526847 5.787935 5.791778 5.154665 5.941604 2.499550 3.939977 5.433321 6.010015 6.757113 5.247891 6.979423 7.897128 8.371105 9.359699 9.895142 9.516165 8.527673 1.100336 2.720871 6.194344 6.151170 6.899277 6.439477 7.619351 7.216236 5.016649 6.070931 5.824334 8.163002 9.882708 10.770535 10.141428 8.423344 0.000000 2.166623 3.537645 4.677645 5.029428 4.192940 2.800264 5.768339 5.475228 4.462925 5.887679 2.459208 2.795284 4.408408 5.209704 6.421512 6.002330 7.258621 8.168575 8.387186 9.397154 10.153277 9.989455 9.031493 1.100638 3.854721 5.099033 5.456918 6.176914 6.240764 7.408141 6.620379 6.040640 6.674749 6.619489 7.961724 9.755643 11.022667 10.751372 9.109800 1.783622 0.000000 2.194619 3.035789 4.244566 4.929278 4.390829 2.933815 6.015376 6.109255 5.186804 5.582667 3.077472 2.903015 5.448193 5.291906 7.295801 5.344331 7.395920 7.992435 8.202634 9.024597 9.628435 9.470675 8.672658 1.099890 3.059725 5.397293 5.188478 6.312488 7.232303 8.160540 7.645120 5.177254 5.896080 6.168405 7.945617 9.387674 10.399769 10.137179 8.764487 1.787549 1.772901 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4592818 0.1859347 0.1705463</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-10.28969 -10.27902 -10.26167 -10.25637 -10.25119 -10.25107 -10.25069 -10.24714 -10.24680 -10.24510 -10.24487 -10.24406 -10.23536 -10.23192 -10.22784 -10.22592 -10.22365 -8.03004 -5.97233 -5.96828 -5.96301 -1.06705 -1.05801 -0.91197 -0.89103 -0.84910 -0.82305 -0.79776 -0.79063 -0.77268 -0.74765 -0.72360 -0.70387 -0.68620 -0.67375 -0.64028 -0.62865 -0.61299 -0.58399 -0.56830 -0.53935 -0.52802 -0.51033 -0.50409 -0.49183 -0.48172 -0.47501 -0.46897 -0.45672 -0.45024 -0.44377 -0.44218 -0.43844 -0.43314 -0.42707 -0.41935 -0.41410 -0.40458 -0.40036 -0.39699 -0.39360 -0.38563 -0.38147 -0.37891 -0.37664 -0.36995 -0.36556 -0.36433 -0.35509 -0.34828 -0.34010 -0.31770 -0.28063 -0.27794 -0.27284 -0.25947 -0.24580 -0.23290</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="329">-0.05798 -0.02100 -0.01568 -0.00655 0.01493 0.05300 0.06528 0.07368 0.08648 0.09393 0.09863 0.10126 0.11089 0.11599 0.12618 0.13232 0.13466 0.14078 0.14588 0.14773 0.15263 0.15449 0.16065 0.16556 0.16904 0.17400 0.18136 0.19578 0.19883 0.20383 0.21302 0.22406 0.23032 0.24920 0.25211 0.25641 0.27744 0.28338 0.29213 0.29731 0.29907 0.30306 0.30731 0.31878 0.33083 0.35585 0.36537 0.37872 0.38709 0.39529 0.40791 0.40868 0.41472 0.42447 0.43434 0.43986 0.44855 0.45453 0.45993 0.46464 0.47479 0.47861 0.48277 0.48918 0.49999 0.50115 0.50663 0.51497 0.52569 0.52981 0.55356 0.55555 0.56215 0.56967 0.57795 0.58441 0.59655 0.59786 0.59896 0.60974 0.61464 0.62699 0.63475 0.64043 0.64760 0.65625 0.65909 0.66229 0.66507 0.67128 0.67369 0.67597 0.67880 0.68145 0.68637 0.68888 0.69147 0.69633 0.69766 0.70061 0.70336 0.71009 0.71307 0.71492 0.72368 0.72615 0.72838 0.73430 0.73825 0.74298 0.74601 0.75453 0.75611 0.75971 0.76283 0.76758 0.77484 0.78280 0.79286 0.79588 0.80068 0.80847 0.81029 0.81927 0.83937 0.84218 0.85060 0.86504 0.88737 0.89157 0.90922 0.91461 0.92369 0.93796 0.94732 0.96292 0.97380 0.97838 1.00615 1.02031 1.02619 1.05128 1.06333 1.07394 1.08313 1.11789 1.12494 1.14178 1.14990 1.16469 1.17344 1.18311 1.20006 1.21095 1.22037 1.23396 1.24235 1.25142 1.26378 1.26624 1.28652 1.29109 1.30382 1.31214 1.31757 1.32211 1.33895 1.37782 1.39988 1.44460 1.45026 1.46605 1.47185 1.49801 1.50599 1.52343 1.52510 1.53792 1.54217 1.55341 1.55690 1.56010 1.58326 1.59483 1.60190 1.61948 1.63288 1.64747 1.67385 1.67710 1.68413 1.69560 1.69708 1.71605 1.72366 1.73824 1.74685 1.74984 1.76099 1.76567 1.76936 1.77347 1.78542 1.78727 1.79542 1.80254 1.80511 1.80881 1.81531 1.81740 1.82108 1.82777 1.83056 1.84588 1.85056 1.85392 1.86610 1.86837 1.87964 1.88506 1.90372 1.90893 1.91697 1.92982 1.94113 1.94889 1.95545 1.95820 1.96637 1.97754 1.98223 1.98930 1.99365 2.00094 2.01113 2.01345 2.02194 2.04562 2.05400 2.06567 2.07905 2.09606 2.11453 2.13787 2.14277 2.15150 2.16502 2.16925 2.18088 2.19667 2.21959 2.22668 2.23530 2.23783 2.27674 2.28184 2.28692 2.29577 2.30147 2.31170 2.31466 2.31894 2.34401 2.35517 2.36165 2.36564 2.37904 2.38474 2.41345 2.42788 2.43872 2.44481 2.45966 2.48343 2.49982 2.53324 2.53571 2.54856 2.56096 2.58360 2.60137 2.61456 2.62011 2.62552 2.62903 2.63905 2.64770 2.67163 2.69742 2.70555 2.71810 2.74334 2.74652 2.74759 2.75524 2.77124 2.79202 2.80308 2.81749 2.83192 2.84158 2.85617 2.87692 2.88528 2.90119 2.92661 2.94712 2.95370 2.96234 2.97118 2.99008 2.99392 3.01222 3.02582 3.04193 3.05387 3.07157 3.08401 3.12104 3.13050 3.17755 3.20575 3.21515 3.27579 3.43091 3.45153 3.61859 3.66386 3.67248</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.3361 1.7423 -2.0401</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8807</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.6302 -137.2700 -133.5395</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6548 -16.3406 -3.5120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.4836 0.8766 4.6070 -1.6548 -16.3406 -3.5120</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-129.8303 -35.8221 -5.7405 -5.0240 37.2756 -47.1201 -30.6071 -16.7271 -22.0148 -3.4856</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5997.2807 -1976.0170 -1287.0226 -328.4004 -258.8299 -154.9623 17.7249 -90.4604 7.6047 -1412.0653 -1205.1613 -541.0988 -29.0141 -49.3145 -85.8583</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="C"
                                 id="a1"
                                 x3="2.970806"
                                 y3="1.373767"
                                 z3="-0.672239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.681278"
                                 y3="2.052041"
                                 z3="-1.051715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.477756"
                                 y3="1.665354"
                                 z3="-0.605084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.343585"
                                 y3="0.452899"
                                 z3="0.299852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.63019"
                                 y3="0.056538"
                                 z3="1.068958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.81994"
                                 y3="0.96539"
                                 z3="0.779432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.004336"
                                 y3="-0.804759"
                                 z3="-0.479781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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4.391614 7.672767 6.343781 7.082603 6.634996 4.917222 5.538477 2.481649 0.000000 8.981431 7.955230 6.631802 6.192312 7.357708 8.526335 6.321742 7.456183 8.068149 5.250754 9.248820 9.234909 9.130777 7.144807 8.264048 5.816585 5.659890 3.882883 3.408673 2.161060 1.092655 2.160620 3.408623 10.299321 8.446857 8.152864 6.902560 6.493853 9.055842 7.762283 8.859502 6.564904 4.998000 5.526886 4.311707 2.492605 0.000000 8.574772 7.326021 6.086325 6.092494 7.548614 8.548375 6.025892 7.290986 8.163464 5.451116 8.750718 9.457185 9.336165 7.832759 8.003777 4.942869 4.888923 3.402731 3.885199 3.406620 2.161672 1.092839 2.153325 9.836372 7.592911 8.915584 7.684755 7.367169 8.546217 7.444030 8.837861 5.485732 4.442022 4.321799 4.977752 4.312322 2.492690 0.000000 6.871836 5.674355 4.555363 4.689686 6.211715 7.128674 4.277715 5.494799 6.561939 4.471813 6.839654 8.205866 7.738077 6.919431 6.082112 3.599873 2.861210 2.163340 3.415283 3.884487 3.409869 2.161566 1.092921 8.156902 5.955182 7.961851 7.019430 6.589531 6.423679 5.563458 7.053201 4.208619 3.662912 2.612519 4.317379 4.977393 4.311881 2.482495 0.000000 2.161371 2.789750 4.122563 4.982836 4.716296 3.474432 5.609921 5.623158 5.097271 5.896537 2.500747 3.872394 5.438979 5.961420 6.546269 5.148142 6.718025 7.731917 8.269210 9.308042 9.837160 9.407191 8.363390 1.100261 2.571907 6.159635 6.089495 6.852080 6.180996 7.377495 7.061483 4.911425 5.955907 5.748964 8.066481 9.869428 10.743747 10.031556 8.215487 0.000000 2.170205 3.476179 4.635761 5.017671 4.208741 2.786066 5.705790 5.426272 4.493602 5.900277 2.497185 2.757380 4.499123 5.205835 6.350791 5.936489 7.142129 8.115851 8.384160 9.426678 10.170264 9.965441 8.971592 1.099097 3.732726 5.104090 5.421195 6.185717 6.118429 7.323493 6.601552 5.948933 6.568180 6.609914 7.969028 9.816466 11.059724 10.720911 9.016084 1.783136 0.000000 2.168021 2.790917 3.964106 4.707288 4.234805 2.797769 5.741004 5.872482 5.049586 5.403167 3.079196 2.763992 5.396334 5.137706 7.048837 5.008356 7.050701 7.724618 8.013830 8.884508 9.464954 9.241177 8.389266 1.100402 2.751850 5.288057 5.011333 6.150339 6.947417 7.886235 7.463893 4.823197 5.532591 5.866031 7.781115 9.301839 10.269560 9.898285 8.431856 1.783208 1.776968 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4644530 0.1868959 0.1724528</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= 5 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= 433 433 433 433 433 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </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>
                     </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= 5 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= 432 432 432 432 432 MxSgAt= 42 MxSgA2= 42.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.49281676e+00 6.85471895e-01 -8.02641938e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">6 6 6 6 6 6 6 6 6 1 1 8 8 6 6 6 16 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001331483 -0.023100360 -0.009673250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000135106 0.015189050 0.003812680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121267 0.000794583 0.000758223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755626 0.000748062 0.000192016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309099 0.000497734 -0.000781901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005568334 0.013107853 0.004550395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000128302 0.000614992 -0.000570614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001413241 0.000360959 -0.000717064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000147060 0.000457807 -0.000593060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129786 -0.000093816 -0.000019735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011077608 -0.007392835 -0.005173449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000910566 -0.001751646 0.001067592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431613 0.000115326 -0.000218200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282032 0.000595297 0.000026540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000086403 -0.000192880 -0.000037020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000332716 -0.000375032 -0.000751916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000083835 0.000016952 0.000204413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029592 0.000034711 0.000014832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020297 0.000003492 -0.000015469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018019 0.000007635 0.000006316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014669 -0.000013612 0.000006850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007264 -0.000002298 -0.000008618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001310 0.000000168 0.000001712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013076966 -0.001612967 0.007693147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201262 0.000558512 0.000085624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029136 0.000040687 0.000027817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016484 -0.000034688 0.000055351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063829 0.000052039 -0.000154845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103692 -0.000048057 0.000096068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008072 -0.000011137 0.000027702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011090 -0.000019831 0.000017186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100406 0.000051129 0.000030778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000045553 0.000053336 0.000062460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000359850 0.000045173 -0.000154582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002979 -0.000006017 0.000002207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002578 0.000006208 -0.000000344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001282 0.000001636 0.000001958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001762 0.000000261 0.000000565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004058 0.000006684 0.000005986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001831061 -0.000341921 0.000470700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001163978 0.000546801 -0.000333966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000734227 0.001090012 -0.000015085</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023100360</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003514618</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.85129866687</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.85130323514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004568266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.85130329108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.85130330650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.85130330864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.85130330871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.85130330874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1282.85130331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.272935505886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.956215397034e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.422111958383e+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">NGot=  4294967296 LenX=  4294579036 LenY=  4294390239</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"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17292.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-27T12:40:57.000</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C C C H H O O C C C S 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.070594 -0.128349 -0.124794 0.103752 -0.434137 0.136016 -0.168805 -0.127670 0.164977 0.069602 0.085458 -0.223618 -0.227985 0.066325 0.039080 0.028489 0.097966 -0.149997 0.006459 -0.038241 -0.027269 -0.039832 -0.004888 0.003224 0.030418 0.056919 0.057944 0.050812 0.077318 0.054989 0.058516 0.045972 0.058856 0.054368 0.055672 0.051347 0.050830 0.052160 0.047535 0.054085 0.054972 0.052121</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-10.28993 -10.27918 -10.26164 -10.25542 -10.25179 -10.25102 -10.25069 -10.24715 -10.24695 -10.24683 -10.24496 -10.24419 -10.23434 -10.23197 -10.22707 -10.22504 -10.22044 -8.02960 -5.97190 -5.96787 -5.96252 -1.06876 -1.05924 -0.91261 -0.89123 -0.84923 -0.82280 -0.79862 -0.79182 -0.77266 -0.74787 -0.72393 -0.70207 -0.68658 -0.67423 -0.63856 -0.62839 -0.61089 -0.58312 -0.56714 -0.54038 -0.52870 -0.51018 -0.50495 -0.49348 -0.48220 -0.47996 -0.46993 -0.45667 -0.44996 -0.44451 -0.44356 -0.43897 -0.43348 -0.42650 -0.41879 -0.41461 -0.40327 -0.39881 -0.39707 -0.39224 -0.38559 -0.38063 -0.37812 -0.37665 -0.36845 -0.36539 -0.36411 -0.35581 -0.34912 -0.34160 -0.31708 -0.28193 -0.27807 -0.27452 -0.25990 -0.24837 -0.23550</array>
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               <property>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.53547921e+00 6.13329282e-01 -7.84176457e-01</array>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.9499067,0.5036247,3.446282,-2.1984206,-12.1496427,-2.551441</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H20O2S1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.5354792 0.6133293 -0.7841765</array>
               </module>
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               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.26709999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20O2S/c1-11-10-12(2)17(20)19(4)15(11)16(13(3)18(19)21)22-14-8-6-5-7-9-14/h5-10,12,15H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,24,15,14,21,20,22,19,23,2,3,1,8,18,4,7,6,9,5,12,13,17/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:42CC3C3CCC3C3C3C3HHO1O1CCCSC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s5s8;s4;s1;s6;s9;s5;s8;s3;s7;s17;s18;s19;s20;s21;s18s22;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-EXP-3-24</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">WTGUO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBE1PBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RPBE1PBE/def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.970806"
                        y3="1.373767"
                        z3="-0.672239">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.681278"
                        y3="2.052041"
                        z3="-1.051715">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="0.477756"
                        y3="1.665354"
                        z3="-0.605084">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="0.343585"
                        y3="0.452899"
                        z3="0.299852">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63019"
                        y3="0.056538"
                        z3="1.068958">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="2.81994"
                        y3="0.96539"
                        z3="0.779432">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.004336"
                        y3="-0.804759"
                        z3="-0.479781">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="0.953403"
                        y3="-1.764335"
                        z3="-0.425649">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="2.003013"
                        y3="-1.32975"
                        z3="0.503886">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.45667"
                        y3="0.667188"
                        z3="1.026798">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="3.06726"
                        y3="0.43326"
                        z3="-1.252133">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a12"
                        x3="3.581838"
                        y3="1.319664"
                        z3="1.644861">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a13"
                        x3="2.976087"
                        y3="-1.96762"
                        z3="0.840139">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="1.401046"
                        y3="-0.070636"
                        z3="2.569285">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="0.990114"
                        y3="-3.092409"
                        z3="-1.085651">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.772859"
                        y3="2.400079"
                        z3="-0.96902">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a17"
                        x3="-1.439968"
                        y3="-0.995008"
                        z3="-1.463599">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.723999"
                        y3="-0.382206"
                        z3="-0.397049">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.756173"
                        y3="-0.710129"
                        z3="0.962821">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.797515"
                        y3="-0.240753"
                        z3="1.760231">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.822475"
                        y3="0.524864"
                        z3="1.202659">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.801875"
                        y3="0.823834"
                        z3="-0.159425">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.751663"
                        y3="0.37984"
                        z3="-0.961146">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="4.193785"
                        y3="2.23796"
                        z3="-0.912115">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="1.755743"
                        y3="2.936146"
                        z3="-1.69499">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="2.307168"
                        y3="-0.454504"
                        z3="3.056516">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="1.160469"
                        y3="0.909005"
                        z3="3.007689">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="0.569354"
                        y3="-0.761568"
                        z3="2.774883">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="1.541917"
                        y3="-3.044216"
                        z3="-2.039361">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.023972"
                        y3="-3.458511"
                        z3="-1.305866">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="1.514577"
                        y3="-3.817037"
                        z3="-0.445625">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.541923"
                        y3="3.334197"
                        z3="-1.500753">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.366546"
                        y3="2.642194"
                        z3="-0.07224">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.419278"
                        y3="1.79032"
                        z3="-1.619539">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.970017"
                        y3="-1.334415"
                        z3="1.39483">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.813465"
                        y3="-0.488272"
                        z3="2.824628">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.640957"
                        y3="0.884831"
                        z3="1.830675">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.603575"
                        y3="1.418863"
                        z3="-0.603851">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.725765"
                        y3="0.632053"
                        z3="-2.024251">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="4.274507"
                        y3="2.499598"
                        z3="-1.977763">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="5.113245"
                        y3="1.71485"
                        z3="-0.613848">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="4.134604"
                        y3="3.170965"
                        z3="-0.331699">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C19H20O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.26709999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20O2S/c1-11-10-12(2)17(20)19(4)15(11)16(13(3)18(19)21)22-14-8-6-5-7-9-14/h5-10,12,15H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,24,15,14,21,20,22,19,23,2,3,1,8,18,4,7,6,9,5,12,13,17/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:42CC3C3CCC3C3C3C3HHO1O1CCCSC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s5s8;s4;s1;s6;s9;s5;s8;s3;s7;s17;s18;s19;s20;s21;s18s22;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">12 12 12 12 12 12 12 12 12 1 1 16 16 12 12 12 32 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 1 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 13.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/scratch/wtguo/job_19241303/Gau-1786612.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 6 11 24 3 25 4 16 5 7 10 6 9 14 12 8 17 9 15 13 26 27 28 29 30 31 32 33 34 18 19 23 20 35 21 36 22 37 23 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.5056 1.5155 1.1091 1.5166 1.3407 1.0959 1.5189 1.4954 1.5505 1.5201 1.1022 1.5249 1.5428 1.523 1.2062 1.3568 1.7508 1.4678 1.4835 1.2111 1.0981 1.0999 1.1006 1.1029 1.1004 1.0999 1.0994 1.1024 1.1013 1.7781 1.3992 1.3982 1.393 1.0929 1.3956 1.0929 1.3947 1.0927 1.3939 1.0928 1.0929 1.1003 1.0991 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 2 2 6 6 11 1 1 3 2 2 4 3 3 3 5 5 7 4 4 4 6 6 9 1 1 5 4 4 8 7 7 9 5 5 8 5 5 5 26 26 27 8 8 8 29 29 30 3 3 3 32 32 33 7 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 18 18 22 1 1 1 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 11 24 11 24 24 3 25 25 4 16 16 5 7 10 7 10 10 6 9 14 9 14 14 5 12 12 8 17 17 9 15 15 8 13 13 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 18 19 23 23 20 35 35 21 36 36 22 37 37 23 38 38 22 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">106.1137 108.9482 113.2092 106.3181 112.6636 109.2916 123.7068 116.9476 119.2895 120.5316 121.8668 117.6015 115.2333 112.0304 107.5717 103.4646 108.9678 109.4485 113.6336 104.392 112.6527 106.1092 110.7434 108.7922 114.8426 123.0393 122.1164 113.7727 124.4589 121.6268 108.7004 129.2606 121.9444 108.9769 124.4531 126.4701 110.0066 110.5594 110.4949 108.3602 108.7364 108.6261 110.9763 111.3505 110.042 107.6116 107.0619 109.6752 111.0691 111.119 111.2599 108.6608 107.9416 106.6191 102.5702 121.2504 118.4626 120.1936 119.6399 120.0998 120.26 120.3424 119.4778 120.1745 119.7987 120.0828 120.1178 120.3043 120.2023 119.4892 119.6917 120.0522 120.2542 110.3563 111.1292 110.876 108.3391 108.2515 107.7819</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">6 6 11 11 24 24 2 2 11 11 24 24 2 2 2 6 6 6 11 11 11 1 1 25 25 2 2 2 16 16 16 2 2 2 4 4 4 3 3 3 7 7 7 10 10 10 3 3 5 5 10 10 4 4 9 9 14 14 4 4 6 6 14 14 4 4 4 6 6 6 9 9 9 4 4 17 17 4 8 7 7 15 15 7 7 7 9 9 9 7 7 17 17 23 23 17 17 19 19 18 18 35 35 19 19 36 36 20 20 37 37 21 21 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">2 2 2 2 2 2 6 6 6 6 6 6 24 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 4 4 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 8 8 8 8 17 17 9 9 9 9 15 15 15 15 15 15 18 18 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">3 25 3 25 3 25 5 12 5 12 5 12 40 41 42 40 41 42 40 41 42 4 16 4 16 5 7 10 5 7 10 32 33 34 32 33 34 6 9 14 6 9 14 6 9 14 8 17 8 17 8 17 1 12 1 12 1 12 8 13 8 13 8 13 26 27 28 26 27 28 26 27 28 9 15 9 15 18 18 5 13 5 13 29 30 31 29 30 31 19 23 20 35 20 35 22 39 22 39 21 36 21 36 22 37 22 37 23 38 23 38 18 39 18 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-36.7708 140.4786 77.3334 -105.4171 -160.8453 16.4042 57.4955 -122.9613 -58.4017 121.1415 -178.0909 1.4522 -60.4102 179.3796 59.5253 179.1721 58.9619 -60.8924 61.2187 -58.9915 -178.8458 -2.1663 177.7211 -179.355 0.5324 21.9854 -95.9438 143.7311 -157.9067 84.1642 -36.1609 -8.1243 -129.214 112.1483 171.7662 50.6766 -67.9612 0.0425 -115.1065 127.0235 122.6731 7.5242 -110.3459 -120.9472 123.9038 6.0338 116.2162 -59.506 -8.5175 175.7602 -124.557 59.7208 -40.7462 139.706 73.382 -106.1658 -168.7182 11.734 -4.8906 178.5455 -125.2153 58.2208 115.5956 -60.9683 174.0152 -66.3424 53.9465 -57.4807 62.1617 -177.5494 58.769 178.4113 -61.2997 5.6193 -177.9211 -178.5229 -2.0632 -46.8258 137.7726 -0.2029 176.2737 -176.9728 -0.4963 94.8568 -24.9965 -146.8264 -89.0958 151.0509 29.221 -42.5484 140.9596 -178.286 1.4773 -1.8541 177.9092 177.2108 -3.2821 0.6805 -179.8125 1.5872 -179.2523 -178.1757 0.9847 -0.1481 179.5621 -179.3026 0.4075 -1.0392 179.7108 179.2508 0.0008 0.7707 -178.7353 -179.974 0.52</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00062 0.00104 0.00241 0.00242 0.00289 0.00405 0.00732 0.00921 0.01293 0.01344 0.01460 0.01652 0.01712 0.01776 0.01899 0.02279 0.02391 0.02457 0.02548 0.02696 0.02778 0.02960 0.03017 0.03047 0.03433 0.03478 0.03640 0.03905 0.04198 0.04232 0.04257 0.04333 0.04341 0.04522 0.05072 0.05318 0.05337 0.05348 0.05455 0.05701 0.05969 0.07946 0.09136 0.10574 0.10993 0.11070 0.11442 0.11696 0.11803 0.11852 0.11942 0.11982 0.12045 0.12276 0.13206 0.13489 0.13742 0.13906 0.14041 0.14361 0.14464 0.14857 0.15807 0.16337 0.16999 0.17068 0.17476 0.17739 0.18343 0.18962 0.19083 0.19291 0.19629 0.20857 0.21676 0.22717 0.23539 0.24376 0.25215 0.27074 0.27973 0.29934 0.30883 0.31611 0.31757 0.31943 0.32438 0.32901 0.33473 0.33544 0.33957 0.34095 0.34428 0.34577 0.34677 0.34688 0.34746 0.34835 0.34940 0.34956 0.35085 0.35213 0.35410 0.35709 0.36213 0.36309 0.36477 0.36507 0.36563 0.36709 0.41841 0.43244 0.43513 0.48985 0.49089 0.52931 0.53557 0.58672 0.87762 0.91062</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 75.86 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00031578 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">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 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 A77 A78 A79 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="238">2.84524 2.86397 2.09592 2.86594 2.53355 2.07094 2.87024 2.82595 2.92998 2.87250 2.08280 2.88166 2.91539 2.87814 2.27942 2.56403 3.30844 2.77383 2.80338 2.28869 2.07509 2.07850 2.07987 2.08416 2.07947 2.07851 2.07754 2.08325 2.08114 3.36020 2.64414 2.64225 2.63247 2.06526 2.63723 2.06531 2.63553 2.06482 2.63400 2.06517 2.06532 2.07919 2.07699 2.07946 1.85203 1.90151 1.97587 1.85560 1.96635 1.90750 2.15909 2.04112 2.08199 2.10367 2.12698 2.05253 2.01120 1.95530 1.87748 1.80580 1.90185 1.91024 1.98328 1.82198 1.96616 1.85196 1.93284 1.89878 2.00438 2.14744 2.13133 1.98571 2.17222 2.12279 1.89718 2.25602 2.12833 1.90200 2.17212 2.20732 1.91998 1.92963 1.92850 1.89124 1.89781 1.89588 1.93690 1.94343 1.92060 1.87818 1.86858 1.91419 1.93852 1.93939 1.94185 1.89649 1.88394 1.86085 1.79019 2.11622 2.06756 2.09777 2.08811 2.09614 2.09893 2.10037 2.08528 2.09744 2.09088 2.09584 2.09645 2.09971 2.09793 2.08548 2.08901 2.09531 2.09883 1.92608 1.93957 1.93515 1.89087 1.88935 1.88115 -0.64177 2.45181 1.34972 -1.83988 -2.80728 0.28631 1.00349 -2.14608 -1.01930 2.11432 -3.10827 0.02535 -1.05436 3.13077 1.03891 3.12714 1.02908 -1.06277 1.06847 -1.02960 -3.12145 -0.03781 3.10182 -3.13034 0.00929 0.38372 -1.67453 2.50858 -2.75599 1.46894 -0.63113 -0.14180 -2.25521 1.95736 2.99789 0.88447 -1.18615 0.00074 -2.00899 2.21698 2.14105 0.13132 -1.92590 -2.11093 2.16253 0.10531 2.02835 -1.03858 -0.14866 3.06759 -2.17393 1.04232 -0.71116 2.43833 1.28076 -1.85294 -2.94469 0.20480 -0.08536 3.11621 -2.18542 1.01614 2.01752 -1.06410 3.03714 -1.15789 0.94154 -1.00323 1.08493 -3.09882 1.02571 3.11387 -1.06988 0.09808 -3.10531 -3.11581 -0.03601 -0.81726 2.40459 -0.00354 3.07656 -3.08876 -0.00866 1.65556 -0.43627 -2.56260 -1.55501 2.63634 0.51000 -0.74261 2.46021 -3.11168 0.02578 -0.03236 3.10510 3.09291 -0.05728 0.01188 -3.13832 0.02770 -3.12854 -3.10975 0.01719 -0.00258 3.13395 -3.12942 0.00711 -0.01814 3.13655 3.12852 0.00001 0.01345 -3.11952 -3.14114 0.00908</array>
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                     </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">0.000010 0.000002 0.001808 0.000316</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.031114e-08</scalar>
                     </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">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX=  0.250000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.750000  0.750000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0560832334</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.505636 0.000000 2.510942 1.340698 0.000000 2.948771 2.484635 1.518868 0.000000 2.562051 2.912369 2.592066 1.550477 0.000000 1.515546 2.414634 2.809387 2.573903 1.524907 0.000000 3.692490 3.365963 2.519836 1.520059 2.410830 3.563086 0.000000 3.738770 3.935287 3.467161 2.411298 2.451014 3.519599 1.356828 0.000000 3.103047 3.736298 3.539333 2.444007 1.542757 2.451727 2.296229 1.467849 0.000000 3.890190 3.287683 2.128973 1.102170 2.174778 3.299438 2.154302 3.163892 3.211112 0.000000 1.109114 2.140459 2.939772 3.134876 2.755821 2.114612 3.400576 3.159254 2.706368 4.203134 0.000000 2.396923 3.379352 3.849295 3.612009 2.395011 1.206220 4.678452 4.550465 3.288451 4.137303 3.072958 0.000000 3.667722 4.627453 4.639917 3.616751 2.441519 2.937791 3.460832 2.394743 1.211122 4.331383 3.185928 3.438132 0.000000 3.880455 4.206653 3.733999 2.557858 1.523044 2.508025 3.436690 3.469673 2.492711 2.524829 4.199216 2.746516 3.011520 0.000000 4.903139 5.190783 4.809341 3.860936 3.868838 4.826234 2.566973 1.483486 2.580612 4.548648 4.095435 5.799924 2.986286 4.760098 0.000000 3.893125 2.480072 1.495429 2.578371 3.926854 4.245423 3.331812 4.540658 4.877145 2.661988 4.323777 5.192596 6.033610 4.832174 5.769671 0.000000 5.068755 4.381363 3.390021 2.896076 4.116487 5.198189 1.750752 2.719822 3.979594 3.151484 4.732840 6.343403 5.074911 5.018962 3.232217 3.495177 0.000000 5.965733 5.075492 3.806182 3.254711 4.615262 5.825409 2.753537 3.928662 4.904505 2.875648 5.910570 6.843196 6.044432 5.090404 4.649087 3.446043 1.778143 0.000000 6.309860 5.601688 4.308079 3.376486 4.454125 5.825292 3.108482 4.098799 4.821245 2.681195 6.334487 6.689964 5.869850 4.502460 4.889392 4.164006 2.775080 1.399220 0.000000 7.371143 6.571234 5.244606 4.445511 5.479619 6.797607 4.441167 5.447072 6.034107 3.538859 7.526869 7.543411 7.050555 5.263890 6.257186 4.855033 4.064481 2.413773 1.393043 0.000000 8.060465 7.050764 5.714988 5.244846 6.471019 7.666791 5.273799 6.422817 7.107402 4.371662 8.263311 8.453385 8.195210 6.399570 7.218532 4.963064 4.567307 2.790240 2.419160 1.395564 0.000000 7.808967 6.658525 5.364818 5.179217 6.593112 7.680726 5.076546 6.316068 7.168292 4.506935 7.954235 8.589990 8.323943 6.835361 7.052800 4.401473 4.038747 2.414242 2.792378 2.413951 1.394661 0.000000 6.801687 5.685184 4.434785 4.285617 5.761093 6.823375 3.959476 5.198259 6.179427 3.858947 6.825338 7.839310 7.349681 6.262370 5.878474 3.599265 2.736166 1.398217 2.425012 2.791617 2.418619 1.393855 0.000000 1.516591 2.523240 3.772402 4.413541 3.905799 2.523532 5.202813 5.172532 4.419626 5.277636 2.154440 2.784937 4.715939 5.024854 6.221451 4.969614 6.518849 7.415275 7.778723 8.783298 9.418062 9.137187 8.159973 0.000000 2.227875 1.095897 2.106195 3.484265 3.993408 3.337537 4.309174 4.934521 4.805629 4.177449 2.860182 4.135485 5.653586 5.229780 6.107451 2.684814 5.071498 5.724003 6.380962 7.271170 7.581794 7.058483 6.115943 2.654129 0.000000 4.205544 4.853047 4.609540 3.504031 2.160984 2.732059 4.239236 3.959016 2.715600 3.607873 4.464338 2.601005 2.765737 1.098092 5.084361 5.817229 5.896152 6.102867 5.485100 6.244453 7.431537 7.906637 7.317593 5.153515 5.863223 0.000000 4.127371 4.249298 3.753703 2.864910 2.169335 2.778876 4.056625 4.356309 3.462793 2.568568 4.691297 2.808731 4.033573 1.099896 5.726758 4.666398 5.511801 5.324336 4.705652 5.240200 6.261095 6.751845 6.337247 5.131471 5.155467 1.782262 0.000000 4.712672 4.878076 4.162033 2.766167 2.169068 3.468335 3.305122 3.375862 2.745112 2.479894 4.887127 3.831910 3.315141 1.100622 4.529193 5.080784 4.696446 4.588164 3.787525 4.513348 5.761824 6.322481 5.825111 5.977259 5.921181 1.787065 1.787296 0.000000 4.840384 5.192947 5.036828 4.374669 4.391368 5.065163 3.136615 2.142081 3.101630 5.212505 3.878045 6.064505 3.392259 5.486496 1.102892 6.012002 3.663658 5.289757 5.738871 7.127821 7.984642 7.664181 6.395991 6.017014 5.994084 5.767164 6.422318 5.416023 0.000000 5.720235 5.773964 5.195847 4.244120 4.553198 5.657491 2.779425 2.144826 3.451883 4.759196 4.970361 6.673801 3.978498 5.340896 1.100407 5.915859 2.845834 4.192821 4.490598 5.830484 6.722024 6.517758 5.361665 7.098894 6.649094 5.786938 6.251788 4.927276 1.778107 0.000000 5.395962 5.902645 5.581850 4.489912 4.160759 5.106501 3.373735 2.128122 2.706795 5.114892 4.596336 5.918564 2.685059 4.810207 1.099902 6.645212 4.210636 5.455819 5.465886 6.773030 7.856664 7.843288 6.753727 6.637677 6.872013 4.919331 5.863978 4.538834 1.771439 1.798802 0.000000 4.107187 2.605414 2.151047 3.511151 4.697290 4.702404 4.296782 5.420966 5.678704 3.675421 4.637181 5.564048 6.779781 5.650949 6.619721 1.099384 4.421525 4.448738 5.227683 5.832080 5.789983 5.123307 4.395661 4.896443 2.339967 6.575733 5.394974 6.024225 6.731763 6.815214 7.515493 0.000000 4.558676 3.255286 2.153970 2.802858 4.119269 4.589518 3.728698 4.992450 5.240438 2.436474 5.092168 5.402224 6.398537 4.690060 6.282238 1.102406 3.894934 3.330942 3.773656 4.192724 4.248752 3.887868 3.405464 5.637914 3.531065 5.733657 4.344618 4.841427 6.683111 6.367334 7.082511 1.788720 0.000000 4.510402 3.162969 2.154872 2.929239 4.419646 4.940297 3.167892 4.437405 5.094688 3.031689 4.701662 5.990741 6.284215 5.381787 5.470945 1.101290 2.789767 2.813654 3.835116 4.604792 4.598687 3.808935 2.804096 5.675148 3.376296 6.386793 5.370572 5.456898 5.684863 5.440174 6.436462 1.779724 1.767089 0.000000 6.001563 5.548480 4.357736 3.121894 3.873298 5.348973 2.767419 3.470643 4.071704 2.536155 5.958628 6.158713 5.017228 3.786891 4.243313 4.579020 2.926904 2.164722 1.092889 2.160871 3.410332 3.884992 3.415195 7.488412 6.454919 4.672232 4.175427 2.946372 5.201035 3.948751 4.657583 5.676248 4.281342 4.376494 0.000000 7.856309 7.188284 5.900475 4.953924 5.745658 7.092110 5.052598 5.908948 6.318651 3.979365 8.050688 7.703959 7.226665 5.237437 6.719091 5.655053 4.927389 3.402556 2.152536 1.092914 2.162251 3.406339 3.884523 9.247250 7.947935 6.125117 5.169711 4.391614 7.672767 6.343781 7.082603 6.634996 4.917222 5.538477 2.481649 0.000000 8.981431 7.955230 6.631802 6.192312 7.357708 8.526335 6.321742 7.456183 8.068149 5.250754 9.248820 9.234909 9.130777 7.144807 8.264048 5.816585 5.659890 3.882883 3.408673 2.161060 1.092655 2.160620 3.408623 10.299321 8.446857 8.152864 6.902560 6.493853 9.055842 7.762283 8.859502 6.564904 4.998000 5.526886 4.311707 2.492605 0.000000 8.574772 7.326021 6.086325 6.092494 7.548614 8.548375 6.025892 7.290986 8.163464 5.451116 8.750718 9.457185 9.336165 7.832759 8.003777 4.942869 4.888923 3.402731 3.885199 3.406620 2.161672 1.092839 2.153325 9.836372 7.592911 8.915584 7.684755 7.367169 8.546217 7.444030 8.837861 5.485732 4.442022 4.321799 4.977752 4.312322 2.492690 0.000000 6.871836 5.674355 4.555363 4.689686 6.211715 7.128674 4.277715 5.494799 6.561939 4.471813 6.839654 8.205866 7.738077 6.919431 6.082112 3.599873 2.861210 2.163340 3.415283 3.884487 3.409869 2.161566 1.092921 8.156902 5.955182 7.961851 7.019430 6.589531 6.423679 5.563458 7.053201 4.208619 3.662912 2.612519 4.317379 4.977393 4.311881 2.482495 0.000000 2.161371 2.789750 4.122563 4.982836 4.716296 3.474432 5.609921 5.623158 5.097271 5.896537 2.500747 3.872394 5.438979 5.961420 6.546269 5.148142 6.718025 7.731917 8.269210 9.308042 9.837160 9.407191 8.363390 1.100261 2.571907 6.159635 6.089495 6.852080 6.180996 7.377495 7.061483 4.911425 5.955907 5.748964 8.066481 9.869428 10.743747 10.031556 8.215487 0.000000 2.170205 3.476179 4.635761 5.017671 4.208741 2.786066 5.705790 5.426272 4.493602 5.900277 2.497185 2.757380 4.499123 5.205835 6.350791 5.936489 7.142129 8.115851 8.384160 9.426678 10.170264 9.965441 8.971592 1.099097 3.732726 5.104090 5.421195 6.185717 6.118429 7.323493 6.601552 5.948933 6.568180 6.609914 7.969028 9.816466 11.059724 10.720911 9.016084 1.783136 0.000000 2.168021 2.790917 3.964106 4.707288 4.234805 2.797769 5.741004 5.872482 5.049586 5.403167 3.079196 2.763992 5.396334 5.137706 7.048837 5.008356 7.050701 7.724618 8.013830 8.884508 9.464954 9.241177 8.389266 1.100402 2.751850 5.288057 5.011333 6.150339 6.947417 7.886235 7.463893 4.823197 5.532591 5.866031 7.781115 9.301839 10.269560 9.898285 8.431856 1.783208 1.776968 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4644530 0.1868959 0.1724528</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>
                     </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= 5 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= 432 432 432 432 432 MxSgAt= 42 MxSgA2= 42.</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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.85130330873</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1282.85130331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.272935510818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.956215402635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.422111959052e+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">NGot=  4294967296 LenX=  4294579036 LenY=  4294390239</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"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</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=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740)</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="8">12678 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep R1 ints in memory in canonical form, NReq=3660352181.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 85078 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integral symmetry not used.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4294967296 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 3.06D+02 8.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 4.53D+01 1.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 5.06D-01 7.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 2.03D-03 3.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 5.44D-06 1.92D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 8.32D-09 7.34D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 1.08D-11 2.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 1.21D-14 6.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 768 with 129 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 295.47 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">375.221 -43.106 251.339 -1.801 -11.199 259.845</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">410.322 -60.199 285.126 12.641 -11.871 315.141</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7684.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-27T12:49:03.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-10.28993 -10.27918 -10.26164 -10.25542 -10.25179 -10.25102 -10.25069 -10.24715 -10.24695 -10.24683 -10.24496 -10.24419 -10.23434 -10.23197 -10.22707 -10.22504 -10.22044 -8.02959 -5.97190 -5.96787 -5.96251 -1.06876 -1.05924 -0.91261 -0.89123 -0.84923 -0.82280 -0.79862 -0.79182 -0.77266 -0.74787 -0.72393 -0.70207 -0.68658 -0.67423 -0.63856 -0.62839 -0.61089 -0.58312 -0.56714 -0.54038 -0.52870 -0.51018 -0.50495 -0.49348 -0.48220 -0.47996 -0.46993 -0.45667 -0.44996 -0.44451 -0.44356 -0.43897 -0.43348 -0.42650 -0.41879 -0.41461 -0.40327 -0.39881 -0.39707 -0.39224 -0.38559 -0.38063 -0.37812 -0.37665 -0.36845 -0.36539 -0.36411 -0.35581 -0.34912 -0.34160 -0.31708 -0.28193 -0.27807 -0.27452 -0.25990 -0.24837 -0.23550</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="329">-0.05877 -0.02083 -0.01681 -0.00721 0.01299 0.05347 0.06525 0.07297 0.08569 0.09393 0.09860 0.10212 0.11104 0.11554 0.12651 0.13441 0.13462 0.14006 0.14651 0.14806 0.15445 0.15668 0.15988 0.16626 0.16862 0.17601 0.18134 0.19453 0.19830 0.20291 0.21699 0.22108 0.23095 0.24482 0.25192 0.25647 0.27712 0.28096 0.28843 0.29653 0.29848 0.30057 0.30437 0.32171 0.33074 0.35094 0.36520 0.37650 0.38748 0.39581 0.40576 0.41110 0.41666 0.42837 0.43417 0.44310 0.45349 0.45546 0.46126 0.46737 0.47175 0.47898 0.48216 0.49125 0.50104 0.50689 0.50961 0.51131 0.52442 0.53394 0.55253 0.55686 0.55839 0.57397 0.57627 0.58452 0.59237 0.59773 0.59927 0.61348 0.61430 0.62714 0.63206 0.64037 0.64742 0.65437 0.66078 0.66430 0.66642 0.67347 0.67453 0.67537 0.68062 0.68274 0.68745 0.68822 0.69300 0.69708 0.69919 0.70002 0.70427 0.70920 0.71391 0.72042 0.72321 0.72557 0.72785 0.73278 0.73828 0.74062 0.74181 0.74766 0.75432 0.76126 0.76606 0.76760 0.77626 0.78341 0.79079 0.79715 0.80158 0.80514 0.81623 0.82425 0.83692 0.84464 0.84970 0.86580 0.88793 0.89233 0.90079 0.91926 0.92917 0.93609 0.94851 0.95879 0.96593 0.97232 1.00246 1.01612 1.02841 1.04517 1.06561 1.07077 1.08143 1.10798 1.12955 1.13589 1.15402 1.16304 1.17333 1.18170 1.19835 1.21035 1.22553 1.24060 1.24270 1.25366 1.26826 1.27368 1.28750 1.29282 1.30432 1.31449 1.32214 1.32482 1.35787 1.37011 1.39476 1.42269 1.46393 1.46423 1.47448 1.50474 1.50921 1.52144 1.52407 1.54248 1.54629 1.55327 1.55808 1.56297 1.58032 1.59065 1.60244 1.61520 1.62951 1.65309 1.67074 1.67715 1.68606 1.69343 1.70094 1.71765 1.71829 1.74017 1.74355 1.74920 1.76081 1.76640 1.77085 1.77290 1.78645 1.79257 1.79576 1.79793 1.80529 1.81071 1.81318 1.81885 1.82466 1.83019 1.83474 1.85056 1.85418 1.85489 1.86566 1.87610 1.87883 1.88605 1.89708 1.90305 1.91799 1.92673 1.94000 1.94258 1.95445 1.95742 1.96891 1.97271 1.98289 1.99162 1.99320 2.00508 2.00803 2.01150 2.02246 2.05153 2.06086 2.06624 2.08509 2.09707 2.11396 2.12395 2.14257 2.14984 2.16191 2.16841 2.18084 2.19755 2.21141 2.22384 2.23217 2.23802 2.27139 2.28285 2.28849 2.29440 2.30140 2.31070 2.31290 2.33002 2.34546 2.35469 2.36185 2.37693 2.38274 2.39079 2.41275 2.42330 2.43564 2.45065 2.46097 2.48467 2.50137 2.52978 2.53533 2.54643 2.56554 2.58315 2.59651 2.61160 2.62077 2.62414 2.62797 2.63874 2.64759 2.67389 2.69244 2.70345 2.72095 2.74282 2.74542 2.74751 2.75724 2.77396 2.79256 2.80495 2.81694 2.82926 2.84865 2.85403 2.87824 2.88752 2.89970 2.92509 2.92922 2.95036 2.95923 2.97041 2.98850 2.99675 3.01253 3.03452 3.04171 3.04987 3.06933 3.08348 3.11773 3.12834 3.17561 3.21184 3.21526 3.27319 3.42900 3.44996 3.61827 3.66269 3.67222</array>
                     <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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C C C H H O O C C C S 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.091209 -0.131288 -0.112210 0.098481 -0.408256 0.138128 -0.177566 -0.120436 0.154921 0.067843 0.093485 -0.218256 -0.227516 0.064588 0.039619 0.032852 0.100374 -0.150115 0.005305 -0.037831 -0.027902 -0.039655 -0.005970 -0.001718 0.036133 0.055852 0.057197 0.050129 0.076851 0.054804 0.058849 0.047254 0.058118 0.056535 0.055856 0.051440 0.050716 0.052169 0.048335 0.050660 0.050294 0.043140</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">C C C C C C C C C O O C C C S C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.002276 -0.095155 -0.112210 0.166324 -0.408256 0.138128 -0.177566 -0.120436 0.154921 -0.218256 -0.227516 0.227766 0.230122 0.194758 0.100374 -0.150115 0.061161 0.013609 0.022814 0.012515 0.042364 0.142377</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">-2.53548172e+00 6.13328935e-01 -7.84180747e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.75221317e+02 -4.31064764e+01 2.51339293e+02 -1.80073805e+00 -1.11989406e+01 2.59845254e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.1816 -2.8493 -0.0029 -0.0028 -0.0021 6.2117 19.6402 31.1738 51.0789</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">18.6739 31.0721 51.0684 65.7094 68.7960 89.1947 108.9943 126.7974 142.7263 159.7679 180.4483 215.8504 220.7985 225.4760 241.3266 245.8948 256.8099 265.1287 285.3291 307.5880 313.9114 334.9906 361.3652 393.7161 415.4654 422.5112 449.6666 464.8007 478.8762 491.8717 513.3922 547.6826 598.5884 621.4580 624.6793 664.7371 716.4362 722.7672 744.2478 761.6835 772.9849 774.1171 811.7816 860.7835 863.8474 870.9304 908.4531 942.0319 944.4383 986.3320 1007.5560 1010.8155 1012.6645 1024.2579 1032.1278 1032.9098 1033.7036 1043.9395 1051.4290 1053.3784 1055.9326 1101.3925 1115.2715 1120.2901 1125.1168 1145.6989 1159.5824 1164.1302 1181.8720 1184.6802 1209.5596 1232.6430 1267.6602 1276.6482 1301.4025 1317.9682 1335.1483 1357.5497 1367.3573 1375.4555 1390.2377 1390.5914 1393.5701 1396.6932 1428.0619 1432.5516 1441.9824 1443.3990 1445.8704 1448.7805 1449.9912 1452.4829 1477.2049 1512.0003 1658.7774 1668.7633 1687.1025 1758.5324 1822.3266 1864.9212 3008.8621 3051.8164 3054.4821 3065.0220 3065.8178 3084.3667 3137.4782 3140.1854 3162.0377 3162.8770 3164.1769 3171.0834 3171.4066 3177.6949 3183.7662 3206.4242 3210.9256 3217.7533 3224.4261 3232.7909</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.8705 4.5661 4.4883 4.6645 4.0631 3.2167 1.2078 6.2632 3.8497 2.0185 3.9059 2.1108 1.0771 2.9224 1.3272 1.6585 2.5752 2.7752 3.0334 4.0743 3.9391 4.0797 4.7370 7.2965 4.1548 3.8026 4.3635 4.4540 5.9518 3.5364 4.0548 4.3190 4.7615 4.4952 6.3637 3.5961 5.0558 1.8496 4.5168 4.5599 1.8996 2.7011 2.4468 1.7909 1.2521 2.4752 2.1356 1.9788 1.3797 2.1430 1.4810 1.8402 4.3126 2.3736 1.6729 1.8338 1.3435 1.9832 1.7761 1.9200 2.3765 1.4371 1.6063 3.0209 2.9425 1.6511 1.0652 2.3476 1.1097 2.1235 2.2463 3.6216 2.0751 1.5917 1.7913 1.3408 2.3140 1.7719 1.8330 1.2678 1.6652 4.4235 1.9231 1.6332 1.0693 1.0552 1.1152 1.0786 1.0544 1.0609 1.0529 1.0668 2.4722 2.3371 6.6361 6.4590 9.8113 8.2127 12.8368 12.5723 1.0833 1.0383 1.0384 1.0368 1.0374 1.0849 1.1013 1.1012 1.1047 1.1051 1.1046 1.1053 1.1045 1.0926 1.1044 1.0880 1.0900 1.0935 1.0974 1.1013</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0010 0.0026 0.0069 0.0119 0.0113 0.0151 0.0085 0.0593 0.0462 0.0304 0.0749 0.0579 0.0309 0.0875 0.0455 0.0591 0.1001 0.1149 0.1455 0.2271 0.2287 0.2697 0.3645 0.6664 0.4225 0.4000 0.5198 0.5669 0.8042 0.5041 0.6297 0.7633 1.0052 1.0229 1.4631 0.9362 1.5289 0.5693 1.4741 1.5587 0.6687 0.9537 0.9500 0.7818 0.5505 1.1062 1.0384 1.0346 0.7250 1.2284 0.8858 1.1078 2.6057 1.4671 1.0500 1.1527 0.8458 1.2734 1.1569 1.2552 1.5612 1.0271 1.1772 2.2338 2.1946 1.2769 0.8439 1.8745 0.9133 1.7559 1.9363 3.2421 1.9647 1.5285 1.7875 1.3722 2.4304 1.9240 2.0191 1.4131 1.8963 5.0398 2.2004 1.8772 1.2848 1.2758 1.3662 1.3240 1.2987 1.3120 1.3043 1.3260 3.1785 3.1480 10.7582 10.5975 16.4535 14.9637 25.1165 25.7624 5.7782 5.6976 5.7078 5.7386 5.7451 6.0810 6.3873 6.3978 6.5080 6.5136 6.5157 6.5487 6.5449 6.5006 6.5960 6.5905 6.6213 6.6709 6.7224 6.7813</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.1244 1.0779 0.2740 1.5881 0.7015 5.8322 1.0919 3.8596 0.8197 2.1128 1.3530 2.3362 0.6426 1.7244 0.4488 0.1423 0.6526 1.7593 4.1398 5.5530 2.4394 15.9667 8.7124 7.8103 1.0454 1.2731 9.0961 6.1709 1.6628 18.2308 8.0733 4.7056 13.3501 1.4358 0.3425 7.7416 9.2645 67.7601 0.3043 4.4456 36.6422 7.2767 18.7254 3.5815 0.1408 24.6716 3.5454 8.3270 2.4998 19.7922 1.9981 37.2787 17.6911 38.1388 36.4731 18.4159 0.9182 18.3931 52.5595 37.0403 11.6734 17.1786 3.6748 6.8217 4.1202 17.0311 0.0915 21.8590 2.5272 28.2863 0.7999 37.1700 14.0452 6.7167 27.5910 1.3743 207.0082 7.4544 29.5015 14.5547 5.7896 20.5498 81.5177 4.3064 21.3397 14.5376 65.6587 39.4995 10.4471 14.3148 10.6864 13.6938 13.9297 44.0853 19.4788 33.4843 118.7461 5.7500 368.4404 598.1088 10.8181 25.5912 17.1454 25.7101 24.0774 10.7116 7.3236 4.7352 15.1990 13.8217 15.3823 2.0307 12.4068 15.3921 4.8694 0.6885 0.8353 0.5181 5.5897 8.0715</array>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="42">6 6 6 6 6 6 6 6 6 1 1 8 8 6 6 6 16 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="42">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 15.99491 15.99491 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">312.11840</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99649 -0.07345 -0.04021 0.07656 0.99368 0.08204 0.03393 -0.08483 0.99582</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02229 0.00897 0.00828</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.46445 0.18690 0.17245</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">902231.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="120">26.87 44.71 73.48 94.54 98.98 128.33 156.82 182.43 205.35 229.87 259.62 310.56 317.68 324.41 347.22 353.79 369.49 381.46 410.52 442.55 451.65 481.98 519.92 566.47 597.76 607.90 646.97 668.74 689.00 707.69 738.66 787.99 861.24 894.14 898.77 956.41 1030.79 1039.90 1070.81 1095.89 1112.15 1113.78 1167.97 1238.48 1242.88 1253.07 1307.06 1355.37 1358.84 1419.11 1449.65 1454.34 1457.00 1473.68 1485.00 1486.13 1487.27 1502.00 1512.77 1515.58 1519.25 1584.66 1604.63 1611.85 1618.79 1648.41 1668.38 1674.92 1700.45 1704.49 1740.29 1773.50 1823.88 1836.81 1872.43 1896.26 1920.98 1953.21 1967.32 1978.97 2000.24 2000.75 2005.04 2009.53 2054.66 2061.12 2074.69 2076.73 2080.29 2084.47 2086.21 2089.80 2125.37 2175.43 2386.61 2400.98 2427.36 2530.14 2621.92 2683.21 4329.08 4390.88 4394.72 4409.88 4411.03 4437.72 4514.13 4518.03 4549.47 4550.67 4552.54 4562.48 4562.95 4571.99 4580.73 4613.33 4619.81 4629.63 4639.23 4651.27</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.343642</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.364863</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.365807</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.293019</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1282.507661</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1282.486441</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1282.485496</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1282.558284</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">228.955</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">81.293</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">153.195</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.111</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.328</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">227.177</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">75.332</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">75.756</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.770</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.760</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.776</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.278</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.188</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.678</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.287</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.926</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.994</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.910</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.767</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.892</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.553</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.324</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.994</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.953</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.915</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.793</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.760</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.683</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.628</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.502</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.375</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.342</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.236</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.552</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.116</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.484</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.986</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.437</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.908</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.421</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.883</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.362</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.797</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.328</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.752</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.297</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.713</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.268</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.679</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.868</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.220</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.625</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.903</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.145</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.549</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.035</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.452</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.192707e+24</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">23.284897</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">53.615457</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.125344e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">8.098102</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">18.646569</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.216737e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.335933</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.194195</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.709352e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.850862</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.774693</scalar>
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                  </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">-6.4446 1.5589 -1.9932</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9235</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.7075 -137.7174 -133.7594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9570 -16.3417 -3.4318</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.3128 0.6774 4.6354 -2.9570 -16.3417 -3.4318</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-134.5691 -36.1528 -2.4235 -10.1908 28.0890 -43.4429 -29.5526 -17.1643 -21.8930 0.2167</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5957.8460 -1930.5957 -1300.5211 -345.0950 -262.6207 -154.7169 27.1359 -88.8083 14.6163 -1417.9967 -1197.0523 -538.6771 -29.1021 -54.0886 -79.0375</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.903E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.299E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3436419</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3648627</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-1282.4864406</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-1282.4854964</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-1282.5582843</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.9499159,0.5036298,3.4462861,-2.1984235,-12.149641,-2.5514419</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H20O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.5354817 0.6133289 -0.7841807</array>
                  <array dataType="xsd:double"
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</module>
