<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147031</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.2807"
                        y3="1.4026"
                        z3="-0.7536"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.0746"
                        y3="0.9854"
                        z3="-1.8951"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.6304"
                        y3="2.7009"
                        z3="-0.7614"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.7221"
                        y3="2.2012"
                        z3="0.4008"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.0204"
                        y3="-1.9493"
                        z3="-0.3244"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.0963"
                        y3="0.1998"
                        z3="-0.4696"/>
                  <atom elementType="N" id="a7" x3="4.2594" y3="1.2778" z3="0.6730"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9764"
                        y3="0.3036"
                        z3="-0.8307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.2690"
                        y3="-1.2007"
                        z3="-0.6096"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1090"
                        y3="0.5312"
                        z3="-1.8922"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3431"
                        y3="-0.3246"
                        z3="-1.6397"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9667"
                        y3="-1.7865"
                        z3="-1.4063"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.2593"
                        y3="1.0452"
                        z3="-1.2422"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2861"
                        y3="-1.3339"
                        z3="0.5494"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4312"
                        y3="0.7539"
                        z3="-0.3446"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4579"
                        y3="-0.3865"
                        z3="0.4720"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.2584"
                        y3="-3.3797"
                        z3="-0.1062"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.0469"
                        y3="-4.0853"
                        z3="0.2527"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.5413"
                        y3="1.6125"
                        z3="-0.3687"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.5811"
                        y3="-0.6275"
                        z3="1.2795"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.6554"
                        y3="1.3569"
                        z3="0.4297"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.6741"
                        y3="0.2379"
                        z3="1.2562"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.6459"
                        y3="-3.5240"
                        z3="1.5330"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.5736"
                        y3="1.5231"
                        z3="1.9719"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.1275"
                        y3="0.0709"
                        z3="0.7435"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.5297"
                        y3="2.0646"
                        z3="2.9817"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.4489"
                        y3="0.3306"
                        z3="0.1007"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6280"
                        y3="0.7333"
                        z3="0.1198"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7301"
                        y3="-1.6034"
                        z3="-1.5240"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.2936"
                        y3="0.2686"
                        z3="-2.8797"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.3699"
                        y3="1.5950"
                        z3="-1.9366"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.9887"
                        y3="-0.2887"
                        z3="-2.5248"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.5806"
                        y3="-2.2160"
                        z3="-2.3407"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.9146"
                        y3="-2.2829"
                        z3="-1.1852"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.5443"
                        y3="0.7643"
                        z3="-2.2644"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.0581"
                        y3="2.1240"
                        z3="-1.2418"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.7813"
                        y3="-1.1586"
                        z3="1.5089"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.6901"
                        y3="-2.3532"
                        z3="0.5628"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.9500"
                        y3="-3.5442"
                        z3="0.7263"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.6996"
                        y3="-3.8496"
                        z3="-0.9943"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.5100"
                        y3="0.3281"
                        z3="0.3650"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.8006"
                        y3="-5.1389"
                        z3="0.4431"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.7820"
                        y3="-4.1238"
                        z3="-0.5552"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.5354"
                        y3="2.4876"
                        z3="-1.0149"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.6084"
                        y3="-1.4965"
                        z3="1.9328"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.5329"
                        y3="0.0269"
                        z3="1.8876"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.5016"
                        y3="-4.1338"
                        z3="1.8415"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.9183"
                        y3="-3.5342"
                        z3="2.3512"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.0053"
                        y3="-2.4987"
                        z3="1.4023"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.1069"
                        y3="0.5996"
                        z3="2.3332"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.7730"
                        y3="2.2572"
                        z3="1.8291"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.6296"
                        y3="-0.7755"
                        z3="0.2555"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.2887"
                        y3="-0.2522"
                        z3="1.7769"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.4015"
                        y3="1.8719"
                        z3="1.0141"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.3172"
                        y3="1.3532"
                        z3="3.2467"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.0201"
                        y3="2.9728"
                        z3="2.6140"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.0016"
                        y3="2.3220"
                        z3="3.9058"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.3628"
                        y3="0.5748"
                        z3="-0.9610"/>
                  <atom elementType="H"
                        id="a59"
                        x3="6.9638"
                        y3="1.1665"
                        z3="0.5867"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.0936"
                        y3="-0.5507"
                        z3="0.1827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a54" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
               </bondArray>
               <formula concise="C 20 H 33 N 3 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.2972999999997</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/C20H33N3O3S/c1-4-9-22-14-18(21-27(25,26)23(5-2)6-3)11-17-10-16-12-19(24)8-7-15(16)13-20(17)22/h7-8,12,17-18,20-21,24H,4-6,9-11,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,26,27,18,24,25,20,22,17,13,10,19,14,12,16,15,8,11,21,9,6,5,7,4,2,3,1/E:(2,3)(5,6)(25,26)/CRV:7.3,8.3,12.3,15.3,16.3,19.3,25.1,26.1/rA:60SO1O1ONNNCCCCCCCC3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s5s8;s8;s6s10;s5s11;s8;s9;s13;s14s15;s5;s17;s15;s16;s4s19;s20s21;s18;s7;s7;s24;s25;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s6;s18;s18;s19;s20;s22;s23;s23;s23;s24;s24;s25;s25;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29207.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000147031.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000147031</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="60">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="60">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 6 7 21 54 9 12 17 11 41 24 25 9 10 13 28 14 29 11 30 31 12 32 33 34 15 35 36 16 37 38 16 19 20 18 39 40 23 42 43 21 44 22 45 22 46 47 48 49 26 50 51 27 52 53 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4517 1.4521 1.7118 1.7345 1.3607 0.9727 1.4835 1.4736 1.4664 1.4871 1.028 1.4892 1.4883 1.5484 1.5351 1.5379 1.0998 1.5477 1.1004 1.5229 1.0983 1.0962 1.5275 1.0961 1.0985 1.0926 1.5046 1.0977 1.0974 1.5089 1.0983 1.0965 1.4029 1.4036 1.4042 1.5266 1.0947 1.0974 1.5209 1.0986 1.093 1.3943 1.0878 1.3943 1.0875 1.3913 1.0866 1.0951 1.095 1.0943 1.4923 1.096 1.0956 1.4922 1.0966 1.0947 1.0938 1.0957 1.095 1.0928 1.0955 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">2 2 2 3 3 6 21 9 9 12 1 1 11 1 1 24 9 9 9 10 10 13 5 5 5 8 8 14 8 8 8 11 11 30 6 6 6 10 10 12 5 5 5 11 11 33 8 8 8 15 15 35 9 9 9 16 16 37 13 13 16 14 14 15 5 5 5 18 18 39 17 17 17 23 23 42 15 15 21 16 16 22 4 4 19 20 20 21 18 18 18 47 47 48 7 7 7 26 26 50 7 7 7 27 27 52 24 24 24 55 55 56 25 25 25 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">3 6 7 6 7 7 54 12 17 17 11 41 41 24 25 25 10 13 28 13 28 28 8 14 29 14 29 29 11 30 31 30 31 31 10 12 32 12 32 32 11 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 19 19 15 20 20 18 39 40 39 40 40 23 42 43 42 43 43 21 44 44 22 45 45 19 22 22 21 46 46 47 48 49 48 49 49 26 50 51 50 51 51 27 52 53 52 53 53 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">119.8447 107.8736 108.5106 108.6189 108.75 101.7356 108.9108 111.525 112.5964 109.0106 117.8842 116.2075 113.2008 116.4669 115.2397 111.1533 112.1103 110.43 108.4244 109.4686 108.4034 107.8853 111.018 111.4512 109.133 108.3443 108.4252 108.3846 112.0241 109.0924 109.8862 108.1664 111.0503 106.4308 110.044 110.0028 108.9954 111.3135 108.9661 107.4491 112.5188 110.2363 112.4813 109.3196 104.5929 107.4232 113.3745 110.0197 108.7236 107.6834 109.4451 107.4271 114.7021 109.7813 109.3458 107.5507 107.3474 107.8811 121.2958 119.1651 119.4855 121.7013 118.9434 119.3067 110.3081 111.2398 111.2558 106.9741 109.6408 107.2837 111.3515 106.9966 114.682 107.2381 111.7383 104.1882 120.6636 119.8672 119.4692 120.7241 120.1775 119.0983 120.0326 120.0755 119.8919 119.907 119.2959 120.7971 109.8398 111.3392 111.9998 107.6702 107.3824 108.4342 110.7889 110.172 109.4644 110.824 108.255 107.2415 110.7913 109.8765 111.7127 110.1639 109.1246 105.0203 112.9043 111.1271 110.3252 107.3472 107.1956 107.7109 112.8066 110.972 110.4283 107.3096 107.3967 107.7084</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="176">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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="176">2 2 3 3 7 7 2 2 3 3 6 6 54 54 12 12 12 17 17 17 9 9 9 17 17 17 9 9 9 12 12 12 1 1 1 41 41 41 1 1 1 25 25 25 1 1 1 24 24 24 10 10 10 13 13 13 28 28 28 9 9 9 13 13 13 28 28 28 9 9 9 10 10 10 28 28 28 5 5 5 8 8 8 29 29 29 8 8 8 30 30 30 31 31 31 6 6 6 10 10 10 32 32 32 8 8 35 35 36 36 9 9 37 37 38 38 13 13 19 19 13 13 16 16 14 14 15 15 5 5 5 39 39 39 40 40 40 17 17 17 42 42 42 43 43 43 15 15 44 44 16 16 45 45 4 4 19 19 7 7 7 50 50 50 51 51 51 7 7 7 52 52 52 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="176">1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="176">6 6 6 6 6 6 7 7 7 7 7 7 21 21 9 9 9 9 9 9 12 12 12 12 12 12 17 17 17 17 17 17 11 11 11 11 11 11 24 24 24 24 24 24 25 25 25 25 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="176">11 41 11 41 11 41 24 25 24 25 24 25 19 22 8 14 29 8 14 29 11 33 34 11 33 34 18 39 40 18 39 40 10 12 32 10 12 32 26 50 51 26 50 51 27 52 53 27 52 53 5 14 29 5 14 29 5 14 29 11 30 31 11 30 31 11 30 31 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 6 12 32 6 12 32 6 12 32 5 33 34 5 33 34 5 33 34 16 19 16 19 16 19 15 20 15 20 15 20 14 20 14 20 21 44 21 44 22 45 22 45 23 42 43 23 42 43 23 42 43 47 48 49 47 48 49 47 48 49 4 22 4 22 21 46 21 46 20 46 20 46 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="176">-45.7876 174.993 85.5436 -53.6758 -159.8475 60.933 -173.5844 -40.7128 54.5132 -172.6151 -59.9986 72.873 -179.9963 -0.0335 -57.2029 -178.0817 62.2487 179.8796 59.0008 -60.6687 58.7776 -63.5355 176.6013 -176.2793 61.4075 -58.4557 -177.099 -58.5564 60.9956 58.5867 177.1293 -63.3186 -88.4841 148.5216 30.9537 51.9042 -71.0901 171.3421 -151.2494 85.7549 -31.9388 74.0513 -48.9443 -166.6381 88.745 -33.2162 -149.3575 -135.961 102.0778 -14.0635 52.8447 175.5385 -67.0295 175.2038 -62.1025 55.3296 -66.793 55.9008 173.3328 -49.5112 70.2189 -173.4533 -172.4152 -52.6851 63.6427 70.1388 -170.1311 -53.8033 49.4735 -71.1688 171.4401 173.3695 52.7272 -64.6638 -68.8599 170.4978 53.1067 168.1441 46.9341 -71.2363 45.7139 -75.4961 166.3335 -71.7442 167.0458 48.8754 -72.4771 49.7448 168.0672 167.2522 -70.526 47.7965 50.8114 173.0332 -68.6443 67.6225 -169.5483 -54.7677 -54.6231 68.2061 -177.0133 -173.8541 -51.0249 63.7557 -19.8086 162.8671 102.1459 -75.1784 -141.3721 41.3036 -17.3055 165.2476 105.1191 -72.3278 -139.0209 43.5322 3.4576 -179.1045 -179.2264 -1.7886 178.6742 -1.3843 1.3007 -178.7578 178.7897 -1.266 1.2806 -178.775 60.8825 177.7678 -67.2367 -60.2378 56.6475 171.643 -176.2625 -59.3773 55.6183 172.2858 53.116 -68.4844 55.5477 -63.6221 174.7776 -58.0305 -177.2002 61.1994 179.6974 -0.2655 -0.2443 179.7928 -0.2482 179.748 179.8069 -0.197 179.7718 -0.2242 -0.2653 179.7387 -64.8859 55.7956 175.1969 57.7316 178.4131 -62.1856 175.0784 -64.2401 55.1612 -61.5335 58.9204 178.2859 60.2593 -179.2868 -59.9214 175.0652 -64.4809 54.8845</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="176">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">360</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 134051 LenC2= 22416 LenP2D= 66790.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 344 RedAO= T EigKep= 4.13D-04 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 360</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="174">0.00047 0.00219 0.00334 0.00447 0.00514 0.00547 0.00599 0.00630 0.00717 0.00839 0.00849 0.00869 0.00889 0.01008 0.01150 0.01310 0.01606 0.01652 0.01775 0.02091 0.02097 0.02101 0.02172 0.02181 0.02185 0.02199 0.02211 0.02238 0.02643 0.03246 0.03566 0.03812 0.03998 0.04024 0.04168 0.04448 0.04559 0.04717 0.04825 0.04849 0.04895 0.04925 0.05201 0.05538 0.05556 0.05583 0.05626 0.05632 0.05677 0.05746 0.05783 0.05831 0.05843 0.05943 0.05966 0.06000 0.06031 0.06827 0.08283 0.08533 0.08644 0.08940 0.09044 0.09270 0.09451 0.09543 0.09591 0.09632 0.09788 0.10268 0.10388 0.10628 0.11418 0.12446 0.12563 0.12940 0.13061 0.13226 0.13584 0.14823 0.15488 0.15753 0.15886 0.15955 0.15991 0.15999 0.16000 0.16000 0.16006 0.16017 0.16019 0.16050 0.16093 0.16173 0.16358 0.17159 0.17976 0.18429 0.18990 0.19317 0.20403 0.21245 0.21590 0.22384 0.22493 0.22818 0.22988 0.23505 0.24128 0.24645 0.24857 0.25403 0.26082 0.27166 0.27771 0.27975 0.28190 0.29385 0.29649 0.30156 0.30368 0.30930 0.31166 0.31785 0.32987 0.33226 0.33589 0.33678 0.33715 0.33805 0.33875 0.33877 0.33905 0.33929 0.33950 0.33968 0.34004 0.34065 0.34088 0.34106 0.34132 0.34162 0.34175 0.34204 0.34224 0.34237 0.34245 0.34265 0.34286 0.34333 0.34380 0.34434 0.34483 0.34500 0.34605 0.34834 0.35028 0.35084 0.35099 0.35251 0.36576 0.37087 0.40441 0.41584 0.42422 0.43143 0.44588 0.45913 0.46674 0.47334 0.52110 0.52830 0.58726 0.84355</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.41194611D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00153617 0.00000181 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000365 0.00000344 0.00000344</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="356">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="356">3.06305 3.07456 3.51114 3.53406 2.66279 1.86931 2.84333 2.81164 2.81936 2.82911 1.97095 2.82689 2.83603 2.93909 2.91774 2.91867 2.09770 2.92316 2.12436 2.92099 2.09795 2.08927 2.92186 2.08466 2.11425 2.08059 2.87531 2.10055 2.09142 2.88534 2.09923 2.08945 2.68821 2.67156 2.67607 2.92331 2.08479 2.11829 2.91671 2.09467 2.09246 2.66325 2.06967 2.66408 2.07356 2.67529 2.07455 2.08935 2.09027 2.08705 2.91206 2.10291 2.08800 2.90500 2.09954 2.09142 2.08803 2.08367 2.08940 2.08263 2.08571 2.09089 2.12052 1.85142 1.87236 1.91635 1.85640 1.82589 1.93104 1.93141 1.98127 1.95893 2.02793 1.87415 1.90215 1.93364 1.93630 2.02929 1.96146 1.91848 1.87266 1.92060 1.89940 1.88920 1.92870 1.94764 1.90907 1.89872 1.88062 1.89762 1.95771 1.91096 1.93181 1.87454 1.92250 1.86296 2.02190 1.81087 1.88567 1.89765 1.92282 1.92106 1.90911 1.95699 1.90694 1.89543 1.90544 1.88929 1.98091 1.89904 1.90725 1.90229 1.91820 1.85159 1.98625 1.87446 1.93354 1.91720 1.88651 1.86208 2.10239 2.08885 2.09168 2.13052 2.08172 2.07081 2.00610 1.87712 1.93411 1.87308 1.90003 1.86739 1.98963 1.86021 1.93771 1.91092 1.91631 1.84229 2.10542 2.10705 2.07071 2.12611 2.08027 2.07681 2.04186 2.14340 2.09792 2.07441 2.10137 2.10740 1.93391 1.93639 1.93947 1.88446 1.88705 1.88041 1.90766 1.95016 1.87463 1.93091 1.90443 1.89469 1.95558 1.92959 1.84705 1.94409 1.92414 1.85845 1.95327 1.92189 1.91437 1.88958 1.88363 1.89993 1.92858 1.92594 1.92120 1.89088 1.89970 1.89684 -0.51080 -2.64476 1.81000 -0.32396 -2.48723 1.66199 3.07202 -0.92988 0.77831 3.05958 -1.24964 1.03164 -3.12212 0.01972 -1.02912 3.13895 1.03851 3.03320 0.91809 -1.18235 1.14141 -0.96233 -3.05689 -2.90868 1.27077 -0.82379 -3.05372 -0.96918 1.06635 1.02304 3.10758 -1.14007 -0.94593 -3.02408 1.22012 1.17323 -0.90492 -2.94391 -2.63767 1.50241 -0.57368 1.41393 -0.72917 -2.80526 1.55644 -0.62342 -2.62904 -2.49647 1.60686 -0.39877 0.88016 3.02406 -1.20474 3.02554 -1.11375 0.94064 -1.20707 0.93683 2.99122 -0.85471 1.22452 -3.00963 -2.99890 -0.91967 1.12936 1.21688 -2.98708 -0.93805 0.87125 -1.24987 3.01885 3.04049 0.91937 -1.09509 -1.16902 2.99305 0.97859 2.95076 0.82477 -1.20255 0.81830 -1.30769 2.94818 -1.22528 2.93191 0.90460 -1.09333 0.93662 3.04321 3.08936 -1.16387 0.94272 1.06681 3.09676 -1.07983 1.08615 -3.05614 -0.99965 -1.07530 1.06559 3.12208 3.10021 -1.04209 1.01440 -0.33933 2.82697 1.77997 -1.33692 -2.48091 0.68539 -0.30185 2.85781 1.80028 -1.32324 -2.45751 0.70215 0.04860 -3.11095 -3.11773 0.00589 3.11449 -0.03114 -0.00255 3.13501 3.11825 -0.02223 -0.00589 3.13682 0.95491 3.06505 -1.22027 -1.13187 0.97828 2.97614 3.13595 -1.03709 0.96077 3.05003 0.95693 -1.13476 0.96838 -1.12472 3.06679 -1.04659 -3.13969 1.05181 3.14081 -0.00102 0.00317 -3.13866 0.00240 -3.13996 -3.14031 0.00052 -3.14073 0.00163 0.00112 -3.13971 -1.07751 1.02512 3.11562 1.07703 -3.10353 -1.01303 -3.12278 -1.02015 1.07034 -1.10007 0.99079 3.08433 1.07175 -3.12058 -1.02704 3.13093 -1.06139 1.03215</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">0.000129 0.000014 0.008239 0.001536</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.321520e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 6 7 21 54 9 12 17 11 41 24 25 9 10 13 28 14 29 11 30 31 12 32 33 34 15 35 36 16 37 38 16 19 20 18 39 40 23 42 43 21 44 22 45 22 46 47 48 49 26 50 51 27 52 53 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.6209 1.627 1.858 1.8701 1.4091 0.9892 1.5046 1.4879 1.4919 1.4971 1.043 1.4959 1.5008 1.5553 1.544 1.5445 1.1101 1.5469 1.1242 1.5457 1.1102 1.1056 1.5462 1.1032 1.1188 1.101 1.5215 1.1116 1.1067 1.5269 1.1109 1.1057 1.4225 1.4137 1.4161 1.5469 1.1032 1.121 1.5435 1.1085 1.1073 1.4093 1.0952 1.4098 1.0973 1.4157 1.0978 1.1056 1.1061 1.1044 1.541 1.1128 1.1049 1.5373 1.111 1.1067 1.1049 1.1026 1.1057 1.1021 1.1037 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">2 2 2 3 3 6 21 9 9 12 1 1 11 1 1 24 9 9 9 10 10 13 5 5 5 8 8 14 8 8 8 11 11 30 6 6 6 10 10 12 5 5 5 11 11 33 8 8 8 15 15 35 9 9 9 16 16 37 13 13 16 14 14 15 5 5 5 18 18 39 17 17 17 23 23 42 15 15 21 16 16 22 4 4 19 20 20 21 18 18 18 47 47 48 7 7 7 26 26 50 7 7 7 27 27 52 24 24 24 55 55 56 25 25 25 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">3 6 7 6 7 7 54 12 17 17 11 41 41 24 25 25 10 13 28 13 28 28 8 14 29 14 29 29 11 30 31 30 31 31 10 12 32 12 32 32 11 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 19 19 15 20 20 18 39 40 39 40 40 23 42 43 42 43 43 21 44 44 22 45 45 19 22 22 21 46 46 47 48 49 48 49 49 26 50 51 50 51 51 27 52 53 52 53 53 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">121.4969 106.0784 107.2785 109.7986 106.3639 104.616 110.6404 110.6618 113.5183 112.2386 116.1919 107.3811 108.9851 110.7897 110.9421 116.2695 112.3832 109.9211 107.2954 110.0425 108.8276 108.243 110.5065 111.5918 109.3814 108.7884 107.7515 108.7254 112.1687 109.4902 110.6848 107.403 110.1513 106.7398 115.8464 103.7552 108.0412 108.7272 110.1696 110.0684 109.3837 112.1273 109.2594 108.6001 109.1738 108.2484 113.4977 108.807 109.2774 108.9929 109.9047 106.0885 113.8039 107.3984 110.7835 109.8477 108.0889 106.6893 120.4583 119.6823 119.8443 122.0697 119.2736 118.6488 114.9412 107.5508 110.8164 107.3197 108.8637 106.9937 113.9977 106.5822 111.0227 109.4878 109.7965 105.5556 120.6318 120.725 118.6428 121.8169 119.1907 118.9924 116.99 122.8078 120.2022 118.8551 120.3995 120.7454 110.8049 110.9471 111.1233 107.9717 108.1203 107.7398 109.301 111.7361 107.4083 110.6332 109.1159 108.5577 112.0467 110.5576 105.828 111.3884 110.2453 106.4811 111.9141 110.1159 109.6856 108.2652 107.9241 108.8577 110.4996 110.348 110.0767 108.3396 108.8448 108.6806</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="175">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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="175">2 2 3 3 7 7 2 2 3 3 6 6 54 54 12 12 12 17 17 17 9 9 9 17 17 17 9 9 9 12 12 12 1 1 1 41 41 41 1 1 1 25 25 25 1 1 1 24 24 24 10 10 10 13 13 13 28 28 28 9 9 9 13 13 13 28 28 28 9 9 9 10 10 10 28 28 28 5 5 5 8 8 8 29 29 29 8 8 8 30 30 30 31 31 31 6 6 6 10 10 10 32 32 32 8 8 35 35 36 36 9 9 37 37 38 38 13 13 19 19 13 13 16 16 14 14 15 15 5 5 5 39 39 39 40 40 40 17 17 17 42 42 42 43 43 43 15 15 44 44 16 16 45 45 4 4 19 19 7 7 7 50 50 50 51 51 51 7 7 7 52 52 52 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="175">1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="175">6 6 6 6 6 6 7 7 7 7 7 7 21 21 9 9 9 9 9 9 12 12 12 12 12 12 17 17 17 17 17 17 11 11 11 11 11 11 24 24 24 24 24 24 25 25 25 25 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="175">11 41 11 41 11 41 24 25 24 25 24 25 19 22 8 14 29 8 14 29 11 33 34 11 33 34 18 39 40 18 39 40 10 12 32 10 12 32 26 50 51 26 50 51 27 52 53 27 52 53 5 14 29 5 14 29 5 14 29 11 30 31 11 30 31 11 30 31 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 6 12 32 6 12 32 6 12 32 5 33 34 5 33 34 5 33 34 16 19 16 19 16 19 15 20 15 20 15 20 14 20 14 20 21 44 21 44 22 45 22 45 23 42 43 23 42 43 23 42 43 47 48 49 47 48 49 47 48 49 4 22 4 22 21 46 21 46 20 46 20 46 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="175">-29.2665 -151.5334 103.7055 -18.5614 -142.508 95.2251 176.014 -53.2784 44.5936 175.3013 -71.5992 59.1084 -178.8843 1.1298 -58.9644 179.8485 59.5022 173.7897 52.6026 -67.7438 65.3979 -55.1375 -175.147 -166.6548 72.8097 -47.1998 -174.9653 -55.5301 61.0974 58.616 178.0512 -65.3213 -54.1976 -173.2668 69.9078 67.2209 -51.8482 -168.6736 -151.1274 86.082 -32.8694 81.0124 -41.7782 -160.7295 89.1775 -35.7191 -150.633 -143.0372 92.0662 -22.8477 50.4295 173.2659 -69.0263 173.3506 -63.813 53.8948 -69.1598 53.6765 171.3844 -48.9713 70.1596 -172.4394 -171.8241 -52.6932 64.7078 69.7218 -171.1473 -53.7462 49.9188 -71.6122 172.9676 174.2072 52.6762 -62.744 -66.9797 171.4893 56.069 169.0662 47.2558 -68.9008 46.8853 -74.9252 168.9183 -70.2034 167.9862 51.8297 -62.6432 53.6646 174.3632 177.0072 -66.6849 54.0137 61.1236 177.4315 -61.87 62.2319 -175.1041 -57.2759 -61.6104 61.0535 178.8817 177.6287 -59.7074 58.1208 -19.4422 161.9733 101.9848 -76.5997 -142.1455 39.27 -17.295 163.7406 103.1486 -75.8159 -140.8052 40.2304 2.7848 -178.2446 -178.633 0.3376 178.4472 -1.784 -0.1461 179.6227 178.6623 -1.2734 -0.3377 179.7265 54.7121 175.6147 -69.9163 -64.8514 56.0512 170.5202 179.6765 -59.4209 55.0481 174.7537 54.8278 -65.0168 55.4843 -64.4416 175.7139 -59.9653 -179.8912 60.2643 179.9553 -0.0584 0.1818 -179.8319 0.1375 -179.9062 -179.9267 0.0296 -179.9505 0.0934 0.064 -179.8921 -61.7365 58.7352 178.5118 61.7094 -177.819 -58.0423 -178.9222 -58.4506 61.3261 -63.0292 56.7682 176.719 61.4068 -178.7958 -58.8449 179.3893 -60.8133</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="175">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.2807"
                                 y3="1.4026"
                                 z3="-0.7536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.0746"
                                 y3="0.9854"
                                 z3="-1.8951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.6304"
                                 y3="2.7009"
                                 z3="-0.7614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.7221"
                                 y3="2.2012"
                                 z3="0.4008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.0204"
                                 y3="-1.9493"
                                 z3="-0.3244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.0963"
                                 y3="0.1998"
                                 z3="-0.4696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="4.2594" y3="1.2778" z3="0.6730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9764"
                                 y3="0.3036"
                                 z3="-0.8307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2690"
                                 y3="-1.2007"
                                 z3="-0.6096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1090"
                                 y3="0.5312"
                                 z3="-1.8922">
                              <property dictRef="g:atomicType">
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                                 x3="-4.5413"
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                           </atom>
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                                 id="a20"
                                 x3="-4.5811"
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                           </atom>
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                                 id="a21"
                                 x3="-5.6554"
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                           </atom>
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                                 id="a22"
                                 x3="-5.6741"
                                 y3="0.2379"
                                 z3="1.2562">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.6459"
                                 y3="-3.5240"
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.5736"
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                                 z3="1.9719">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.1275"
                                 y3="0.0709"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.5297"
                                 y3="2.0646"
                                 z3="2.9817">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.4489"
                                 y3="0.3306"
                                 z3="0.1007">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6280"
                                 y3="0.7333"
                                 z3="0.1198">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.7301"
                                 y3="-1.6034"
                                 z3="-1.5240">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.2936"
                                 y3="0.2686"
                                 z3="-2.8797">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.3699"
                                 y3="1.5950"
                                 z3="-1.9366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.9887"
                                 y3="-0.2887"
                                 z3="-2.5248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.5806"
                                 y3="-2.2160"
                                 z3="-2.3407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.9146"
                                 y3="-2.2829"
                                 z3="-1.1852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.5443"
                                 y3="0.7643"
                                 z3="-2.2644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.0581"
                                 y3="2.1240"
                                 z3="-1.2418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.7813"
                                 y3="-1.1586"
                                 z3="1.5089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.6901"
                                 y3="-2.3532"
                                 z3="0.5628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.9500"
                                 y3="-3.5442"
                                 z3="0.7263">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.6996"
                                 y3="-3.8496"
                                 z3="-0.9943">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.5100"
                                 y3="0.3281"
                                 z3="0.3650">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.8006"
                                 y3="-5.1389"
                                 z3="0.4431">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.7820"
                                 y3="-4.1238"
                                 z3="-0.5552">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.5354"
                                 y3="2.4876"
                                 z3="-1.0149">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.6084"
                                 y3="-1.4965"
                                 z3="1.9328">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.5329"
                                 y3="0.0269"
                                 z3="1.8876">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.5016"
                                 y3="-4.1338"
                                 z3="1.8415">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.9183"
                                 y3="-3.5342"
                                 z3="2.3512">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.0053"
                                 y3="-2.4987"
                                 z3="1.4023">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.1069"
                                 y3="0.5996"
                                 z3="2.3332">
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.7730"
                                 y3="2.2572"
                                 z3="1.8291">
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.6296"
                                 y3="-0.7755"
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.2887"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.4015"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
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                           </atom>
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                                 id="a56"
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                                 y3="2.9728"
                                 z3="2.6140">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.0016"
                                 y3="2.3220"
                                 z3="3.9058">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.3628"
                                 y3="0.5748"
                                 z3="-0.9610">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.9638"
                                 y3="1.1665"
                                 z3="0.5867">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.0936"
                                 y3="-0.5507"
                                 z3="0.1827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                           <bond atomRefs2="a27 a60" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 33 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2972999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33N3O3S/c1-4-9-22-14-18(21-27(25,26)23(5-2)6-3)11-17-10-16-12-19(24)8-7-15(16)13-20(17)22/h7-8,12,17-18,20-21,24H,4-6,9-11,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,26,27,18,24,25,20,22,17,13,10,19,14,12,16,15,8,11,21,9,6,5,7,4,2,3,1/E:(2,3)(5,6)(25,26)/CRV:7.3,8.3,12.3,15.3,16.3,19.3,25.1,26.1/rA:60SO1O1ONNNCCCCCCCC3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s5s8;s8;s6s10;s5s11;s8;s9;s13;s14s15;s5;s17;s15;s16;s4s19;s20s21;s18;s7;s7;s24;s25;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s6;s18;s18;s19;s20;s22;s23;s23;s23;s24;s24;s25;s25;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2776519 0.0874917 0.0783318</array>
                  </module>
               </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5924</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-167.7906 -180.2513 -166.9476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2278 6.1044 7.0622</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8726 -8.5881 4.7155 -4.2278 6.1044 7.0622</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-277.8890 -66.4278 9.1505 -52.3334 -64.1406 159.0632 -68.6332 -1.4073 12.7931 23.9663</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12358.3752 -3609.3548 -1764.2662 -203.3398 -437.9076 -106.6225 46.3928 30.6015 56.0267 -3090.0518 -2493.8810 -871.1275 154.7008 16.9775 -43.9941</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.674276"
                                 y3="1.498973"
                                 z3="0.03015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.041356"
                                 y3="2.055475"
                                 z3="-1.447299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.640224"
                                 y3="2.291824"
                                 z3="1.004426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.675564"
                                 y3="2.485552"
                                 z3="-0.175175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.0696"
                                 y3="-2.046445"
                                 z3="-0.247423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.098264"
                                 y3="-0.251412"
                                 z3="-0.207726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.278093"
                                 y3="1.343129"
                                 z3="0.979317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.917372"
                                 y3="0.224103"
                                 z3="-0.916989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.29394"
                                 y3="-1.255565"
                                 z3="-0.620787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.257219"
                                 y3="0.344016"
                                 z3="-1.911925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.447952"
                                 y3="-0.560448"
                                 z3="-1.520321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.934746"
                                 y3="-2.008335"
                                 z3="-1.344487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.14919"
                                 y3="0.982359"
                                 z3="-1.458408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.354976"
                                 y3="-1.283953"
                                 z3="0.504471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.396643"
                                 y3="0.799763"
                                 z3="-0.606574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.498004"
                                 y3="-0.292746"
                                 z3="0.298833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.372091"
                                 y3="-3.439418"
                                 z3="0.193042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.84865"
                                 y3="-4.24271"
                                 z3="0.700542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.473533"
                                 y3="1.706095"
                                 z3="-0.738872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.691387"
                                 y3="-0.447387"
                                 z3="1.045361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.651312"
                                 y3="1.537012"
                                 z3="0.016413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.769282"
                                 y3="0.452341"
                                 z3="0.918516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.630873"
                                 y3="-3.546481"
                                 z3="1.834404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.020384"
                                 y3="0.924701"
                                 z3="2.39222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.276087"
                                 y3="0.523085"
                                 z3="0.215236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.136714"
                                 y3="1.478088"
                                 z3="3.298994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.134008"
                                 y3="1.386252"
                                 z3="-0.723955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.619542"
                                 y3="0.68806"
                                 z3="0.046474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.746663"
                                 y3="-1.687562"
                                 z3="-1.554682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.079666"
                                 y3="0.030532"
                                 z3="-2.922247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.58961"
                                 y3="1.394869"
                                 z3="-1.998903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.224784"
                                 y3="-0.526592"
                                 z3="-2.302837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.508346"
                                 y3="-2.356565"
                                 z3="-2.318482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.781094"
                                 y3="-2.662959"
                                 z3="-1.084932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.361514"
                                 y3="0.63001"
                                 z3="-2.491046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.906553"
                                 y3="2.058655"
                                 z3="-1.545402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.832178"
                                 y3="-1.063906"
                                 z3="1.459603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.791326"
                                 y3="-2.294727"
                                 z3="0.606869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.092737"
                                 y3="-3.375872"
                                 z3="1.025946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.870422"
                                 y3="-4.017469"
                                 z3="-0.627966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.427947"
                                 y3="-0.466146"
                                 z3="0.561935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.458994"
                                 y3="-5.215042"
                                 z3="1.063034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.535522"
                                 y3="-4.489852"
                                 z3="-0.132044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.408585"
                                 y3="2.555652"
                                 z3="-1.427015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.78088"
                                 y3="-1.289587"
                                 z3="1.743008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.683303"
                                 y3="0.311135"
                                 z3="1.509952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.431948"
                                 y3="-4.203801"
                                 z3="2.219947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.962147"
                                 y3="-3.292529"
                                 z3="2.678101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.096102"
                                 y3="-2.60963"
                                 z3="1.479978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.949755"
                                 y3="-0.181728"
                                 z3="2.487996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.054488"
                                 y3="1.366409"
                                 z3="2.696848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.766994"
                                 y3="-0.294757"
                                 z3="-0.338249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.913972"
                                 y3="0.036578"
                                 z3="0.977645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.447422"
                                 y3="2.288534"
                                 z3="0.411281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.12914"
                                 y3="1.079549"
                                 z3="3.021247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.173445"
                                 y3="2.577759"
                                 z3="3.227118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.938107"
                                 y3="1.195031"
                                 z3="4.349195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.504194"
                                 y3="1.86419"
                                 z3="-1.491737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.648223"
                                 y3="2.1791"
                                 z3="-0.153738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.895626"
                                 y3="0.759794"
                                 z3="-1.225677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a60" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 33 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2972999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33N3O3S/c1-4-9-22-14-18(21-27(25,26)23(5-2)6-3)11-17-10-16-12-19(24)8-7-15(16)13-20(17)22/h7-8,12,17-18,20-21,24H,4-6,9-11,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,26,27,18,24,25,20,22,17,13,10,19,14,12,16,15,8,11,21,9,6,5,7,4,2,3,1/E:(2,3)(5,6)(25,26)/CRV:7.3,8.3,12.3,15.3,16.3,19.3,25.1,26.1/rA:60SO1O1ONNNCCCCCCCC3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s5s8;s8;s6s10;s5s11;s8;s9;s13;s14s15;s5;s17;s15;s16;s4s19;s20s21;s18;s7;s7;s24;s25;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s6;s18;s18;s19;s20;s22;s23;s23;s23;s24;s24;s25;s25;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2641406 0.0897384 0.0791157</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 324 324 324 324 324 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 134051 LenC2= 22347 LenP2D= 66211.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 344 RedAO= T EigKep= 4.68D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 326 326 326 326 326 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.15782447676</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.25485771644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097033239684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.79508837114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.540230654699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1565.98869693081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.806391440326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.84788727666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.859190345851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02861584740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180728570734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03357086593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004955018534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03486664457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001295778640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03503329151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166646939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03504893841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015646901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03486052170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000188416710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03490760165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047079944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03490316257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004439071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03490834452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005181941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03490851069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03490851390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03490851399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03490851417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.03490851417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1568.03490851</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.563632988467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.429671090627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.418747260448e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      377806 IEndB=      377806 NGot=   939524096 MDV=   939281611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281611 LenY=   939162834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.46850120e-01 -1.88174429e+00 1.51312044e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">-0.013004558 -0.072222788 0.106956432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.090411985 -0.050420298 -0.131860793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.072132824 0.158986393 0.001213148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015939455 0.027576136 -0.011434025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001091611 0.008069146 0.004078739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022505635 -0.041446718 0.000003724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018689473 -0.004510523 0.040748012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001703472 -0.001600222 -0.009073689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000323506 0.011489723 0.014031722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008507845 -0.000243916 -0.004435533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002428519 0.005497991 0.003908482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005575360 0.011605705 0.002037875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003007357 -0.001816990 0.005477787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002140516 -0.004266758 -0.005384322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004756349 0.004623665 -0.002762691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006026992 -0.005483307 0.001872012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011300551 -0.002166941 0.003584256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007000296 -0.016054611 0.009795943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002567174 0.007278785 -0.005424892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000180080 -0.001728643 -0.000154264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014531781 -0.008292251 -0.002549824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000223882 -0.014011350 0.011145519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011421406 0.000548651 0.002330894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013230699 0.004189368 -0.017049198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007786799 -0.003824189 -0.012052794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013494491 0.009849105 0.014161828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022947676 0.002195443 -0.007370226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000803109 0.000170239 0.008002894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007461921 -0.002865754 -0.012788196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004254574 -0.002123526 -0.006376073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003016480 0.005796633 -0.000297240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007920597 0.000942152 -0.001695625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004245027 -0.004164436 -0.013634763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869125 -0.005536857 0.005478530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001292409 -0.001003408 -0.008453267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000614305 0.005886021 -0.002475408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007990685 -0.002362995 0.004218544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000592167 -0.006279334 0.002852684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004100548 0.002306756 0.004394027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007073483 -0.005906674 -0.012633251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003662343 0.000547241 0.000318550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002721944 -0.007775982 0.000079458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003061505 0.003286881 -0.005926100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001083492 0.004920367 -0.002349178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834054 -0.005537607 0.002944380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007342911 -0.000613924 0.004662984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006197597 -0.003859960 0.003771634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005061337 0.000930210 0.004409953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150262 0.006681823 -0.000787964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004814285 -0.009495630 0.004199617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004868342 0.005132303 -0.004320651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005731496 -0.007624037 -0.004783746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004755978 0.005342808 0.008278986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013913690 -0.000428255 0.007966412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004943657 -0.004815202 0.001238068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001439989 0.004195323 -0.002630982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003487382 0.001107028 0.006414792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003157225 0.001232741 -0.005629259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002550933 0.004657320 0.003163052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005489813 -0.006562873 0.000593018</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.158986393</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022072249</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11610165827</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11621869860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117040321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11617330038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045398214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11623022299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056922605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11627180437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041581379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11629518927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023384900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11626954384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025645425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11629670299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027159145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11629834219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001639203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11629834534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11629834616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11629834650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11629834647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1568.11629835</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.561136636598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.361429862331e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.386809804364e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      377806 IEndB=      377806 NGot=   939524096 MDV=   939281611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281611 LenY=   939162834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="344">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="344">-88.300059 -18.787904 -18.763146 -18.762536 -14.037029 -14.024955 -14.002631 -9.962336 -9.945274 -9.936641 -9.934499 -9.932903 -9.930382 -9.925109 -9.910566 -9.905852 -9.905163 -9.903587 -9.902608 -9.902473 -9.900955 -9.896789 -9.894526 -9.894416 -9.894018 -9.885748 -9.877534 -7.890025 -5.909862 -5.908222 -5.907563 -0.977417 -0.964683 -0.879869 -0.860247 -0.843075 -0.821020 -0.783136 -0.741888 -0.712736 -0.704590 -0.698746 -0.687933 -0.673751 -0.661478 -0.644539 -0.623698 -0.605922 -0.594092 -0.569771 -0.566106 -0.559162 -0.541692 -0.531512 -0.524085 -0.514366 -0.494644 -0.475344 -0.473757 -0.458567 -0.447730 -0.439411 -0.430863 -0.424406 -0.415251 -0.411816 -0.406839 -0.405757 -0.396596 -0.391579 -0.387810 -0.387049 -0.384856 -0.374086 -0.370857 -0.369736 -0.360865 -0.359382 -0.353924 -0.344228 -0.341157 -0.339015 -0.335093 -0.332634 -0.327649 -0.325135 -0.322227 -0.314789 -0.310965 -0.308716 -0.305794 -0.302684 -0.294969 -0.292214 -0.287935 -0.275142 -0.270551 -0.266744 -0.259334 -0.251054 -0.238458 -0.235814 -0.216262 -0.215497 -0.205976 -0.188165 -0.180203 -0.092553 -0.036530 -0.028706 -0.019696 -0.015938 0.019198 0.035567 0.055312 0.073352 0.077544 0.082361 0.086594 0.089664 0.092697 0.093495 0.097083 0.099579 0.103661 0.109067 0.113836 0.117575 0.122082 0.124397 0.132465 0.133465 0.136086 0.139826 0.146463 0.148986 0.150602 0.152540 0.157473 0.160038 0.165758 0.166100 0.166908 0.168614 0.172574 0.174958 0.179864 0.183096 0.184683 0.186639 0.193415 0.194030 0.196170 0.198615 0.200087 0.202604 0.203937 0.205284 0.214574 0.218683 0.227104 0.231767 0.235814 0.241960 0.245677 0.255836 0.259025 0.263110 0.274769 0.277380 0.279782 0.281753 0.283036 0.285809 0.292782 0.298711 0.304033 0.313048 0.313187 0.315745 0.318519 0.322936 0.334040 0.339367 0.342333 0.347174 0.351615 0.355777 0.357813 0.361983 0.366397 0.369422 0.376010 0.380353 0.387559 0.389477 0.396582 0.398313 0.409152 0.411542 0.416369 0.425074 0.429161 0.430840 0.436559 0.437299 0.441194 0.450178 0.456719 0.459320 0.471290 0.476637 0.484852 0.494423 0.499280 0.512581 0.519255 0.525381 0.540107 0.541970 0.552658 0.564479 0.568264 0.574260 0.588136 0.598109 0.615943 0.622824 0.628448 0.634973 0.648287 0.651329 0.669997 0.677239 0.693290 0.708390 0.711860 0.714812 0.727254 0.735051 0.748813 0.758590 0.769956 0.783836 0.796807 0.805700 0.819593 0.845503 0.854199 0.861605 0.871508 0.880820 0.881968 0.889960 0.893003 0.914792 0.917058 0.926074 0.942149 0.948677 0.952228 0.966935 0.979438 0.981338 0.985366 0.990121 0.993720 1.008293 1.022980 1.034636 1.045996 1.048138 1.061296 1.069151 1.074448 1.082286 1.086357 1.094684 1.100261 1.107932 1.110483 1.114736 1.122103 1.132179 1.134479 1.151967 1.165302 1.171109 1.176253 1.185114 1.211398 1.225623 1.232036 1.242198 1.250542 1.262148 1.273593 1.282775 1.297821 1.336565 1.338617 1.373310 1.378511 1.414727 1.431706 1.451857 1.497485 1.514987 1.530475 1.578009 1.664945 1.678308 1.726767 5.070583 5.122236 5.193388 7.322461 22.337837 22.494193 22.500067 22.533719 22.537515 22.546345 22.580395 22.603902 22.608919 22.626192 22.638122 22.648306 22.651868 22.664390 22.689146 22.701152 22.713978 22.716174 22.749811 22.802581 31.459629 31.495160 31.577773 41.449968 41.462077 41.523075 191.549154</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">121.098463 29.117026 29.118653 29.118339 22.048246 22.046985 22.048913 15.956945 15.958458 15.958707 15.958694 15.958888 15.956600 15.958302 15.954345 15.954098 15.954538 15.954605 15.958300 15.957237 15.955563 15.955725 15.953210 15.957071 15.955873 15.957660 15.956763 18.408642 17.470498 17.477296 17.477823 2.535868 2.581646 2.847652 1.656062 1.903928 1.896812 1.486784 1.453899 1.578276 1.433566 1.429725 1.595415 1.714999 1.650491 1.594509 1.439846 2.153973 1.700310 1.410674 1.491563 1.441053 1.453644 1.547317 1.584334 1.480650 1.313028 1.431420 1.382544 1.435994 1.575340 1.273379 1.376310 1.229698 1.351488 1.188590 1.143003 1.282529 1.237369 1.518843 1.278581 1.491268 1.411585 1.282516 1.205650 1.248240 1.169896 1.295602 1.305656 1.316660 1.148928 1.283678 1.327057 1.582236 1.293636 1.327516 1.160730 1.524038 1.293829 1.224622 1.148911 1.235019 1.229382 1.736018 1.277095 1.496252 1.515118 1.546688 1.988773 2.010275 2.277952 2.332572 1.200280 1.912391 1.827855 1.609454 1.687364 3.334885 1.364313 3.014531 1.625048 3.039322 2.730445 1.471788 1.259738 1.198847 1.149765 1.356035 1.172712 1.274073 1.529901 1.318182 1.430344 1.466428 1.282083 1.274888 1.153876 1.256405 1.215994 1.181159 1.303663 1.169055 1.367952 1.292195 1.209851 1.237280 1.311662 1.564960 1.302390 1.379758 1.259330 1.374458 1.243894 1.431143 1.317591 1.229010 1.344306 1.260420 1.205530 1.106105 1.329308 1.296666 1.452985 1.252152 1.473830 1.550412 1.401731 1.257521 1.415546 1.527826 1.613313 1.374187 1.502336 1.379915 1.709463 1.335044 1.487743 1.539477 1.520233 1.480449 1.474692 1.382616 1.416906 1.622823 1.745098 1.375336 1.534909 1.524712 1.351077 1.434623 1.573043 1.478986 1.598586 1.550237 1.934297 1.963156 1.871437 2.135649 1.756258 2.107735 1.902879 2.020177 1.924556 1.738740 2.100218 2.242117 2.102756 1.717557 1.872643 2.029740 1.964908 2.013912 2.221612 2.118657 2.518773 2.315473 1.956466 2.099122 2.260746 2.084573 2.279628 2.107995 2.164664 2.318949 2.008626 1.924799 2.087211 2.124997 2.229522 2.155232 1.989910 2.116826 2.175689 2.061879 2.316553 2.708472 2.510772 2.411312 2.302509 2.342025 2.589106 2.298922 2.257192 2.221294 2.163633 2.318933 2.561337 2.552486 2.538617 2.481085 2.506992 2.469218 2.444437 2.363743 2.393952 2.512389 2.658712 2.667564 2.649181 2.766913 2.659357 2.731570 2.667023 2.976483 2.813790 2.907367 2.875915 2.916566 2.910804 2.956154 2.815863 2.923406 2.950982 3.020101 2.873255 2.913194 3.017995 2.878537 2.899992 2.862000 2.690342 2.972789 2.841551 2.792472 2.640679 2.830077 2.689546 2.832614 2.608064 2.748455 2.693778 2.717039 2.772720 2.706085 2.868285 2.760840 2.696422 2.709549 2.699612 2.895994 2.868008 2.831994 2.814264 2.947305 2.911411 2.856069 2.988306 3.043146 2.883152 2.805077 2.886745 2.907383 3.650826 3.413924 3.218335 3.269851 3.760415 3.903795 3.256542 3.149436 4.372895 4.035102 5.025731 13.847480 13.878944 13.812314 29.707769 57.408471 57.410504 57.406004 57.413448 57.410656 57.414827 57.409687 57.410905 57.399623 57.382168 57.403223 57.381488 57.385351 57.393701 57.386633 57.395746 57.387417 57.393848 57.391593 57.385497 80.071014 80.074747 80.070731 105.853012 105.851326 105.845675 495.310048</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.561136636598D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19434.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T11:51:32.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="344">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">S O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.2972999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H33N3O3S/c1-4-9-22-14-18(21-27(25,26)23(5-2)6-3)11-17-10-16-12-19(24)8-7-15(16)13-20(17)22/h7-8,12,17-18,20-21,24H,4-6,9-11,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,26,27,18,24,25,20,22,17,13,10,19,14,12,16,15,8,11,21,9,6,5,7,4,2,3,1/E:(2,3)(5,6)(25,26)/CRV:7.3,8.3,12.3,15.3,16.3,19.3,25.1,26.1/rA:60SO1O1ONNNCCCCCCCC3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s5s8;s8;s6s10;s5s11;s8;s9;s13;s14s15;s5;s17;s15;s16;s4s19;s20s21;s18;s7;s7;s24;s25;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s6;s18;s18;s19;s20;s22;s23;s23;s23;s24;s24;s25;s25;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147031</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H33N3O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.67428"
                        y3="1.49897"
                        z3="0.03015"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.04136"
                        y3="2.05547"
                        z3="-1.4473"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.64022"
                        y3="2.29182"
                        z3="1.00443"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.67556"
                        y3="2.48555"
                        z3="-0.17518"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.0696"
                        y3="-2.04644"
                        z3="-0.24742"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.09826"
                        y3="-0.25141"
                        z3="-0.20773"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.27809"
                        y3="1.34313"
                        z3="0.97932"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.91737"
                        y3="0.2241"
                        z3="-0.91699"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.29394"
                        y3="-1.25557"
                        z3="-0.62079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25722"
                        y3="0.34402"
                        z3="-1.91193"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.44795"
                        y3="-0.56045"
                        z3="-1.52032"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.93475"
                        y3="-2.00834"
                        z3="-1.34449"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.14919"
                        y3="0.98236"
                        z3="-1.45841"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.35498"
                        y3="-1.28395"
                        z3="0.50447"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.39664"
                        y3="0.79976"
                        z3="-0.60657"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4980"
                        y3="-0.29275"
                        z3="0.29883"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.37209"
                        y3="-3.43942"
                        z3="0.19304"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.84865"
                        y3="-4.24271"
                        z3="0.70054"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.47353"
                        y3="1.7061"
                        z3="-0.73887"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.69139"
                        y3="-0.44739"
                        z3="1.04536"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.65131"
                        y3="1.53701"
                        z3="0.01641"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.76928"
                        y3="0.45234"
                        z3="0.91852"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.63087"
                        y3="-3.54648"
                        z3="1.8344"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.02038"
                        y3="0.9247"
                        z3="2.39222"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.27609"
                        y3="0.52309"
                        z3="0.21524"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.13671"
                        y3="1.47809"
                        z3="3.29899"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.13401"
                        y3="1.38625"
                        z3="-0.72396"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.61954"
                        y3="0.68806"
                        z3="0.04647"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.74666"
                        y3="-1.68756"
                        z3="-1.55468"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.07967"
                        y3="0.03053"
                        z3="-2.92225"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.58961"
                        y3="1.39487"
                        z3="-1.9989"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.22478"
                        y3="-0.52659"
                        z3="-2.30284"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.50835"
                        y3="-2.35657"
                        z3="-2.31848"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.78109"
                        y3="-2.66296"
                        z3="-1.08493"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.36151"
                        y3="0.63001"
                        z3="-2.49105"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.90655"
                        y3="2.05865"
                        z3="-1.5454"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.83218"
                        y3="-1.06391"
                        z3="1.4596"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.79133"
                        y3="-2.29473"
                        z3="0.60687"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.09274"
                        y3="-3.37587"
                        z3="1.02595"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.87042"
                        y3="-4.01747"
                        z3="-0.62797"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.42795"
                        y3="-0.46615"
                        z3="0.56194"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.45899"
                        y3="-5.21504"
                        z3="1.06303"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.53552"
                        y3="-4.48985"
                        z3="-0.13204"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.40859"
                        y3="2.55565"
                        z3="-1.42702"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.78088"
                        y3="-1.28959"
                        z3="1.74301"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.6833"
                        y3="0.31114"
                        z3="1.50995"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.43195"
                        y3="-4.2038"
                        z3="2.21995"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.96215"
                        y3="-3.29253"
                        z3="2.6781"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.0961"
                        y3="-2.60963"
                        z3="1.47998"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.94976"
                        y3="-0.18173"
                        z3="2.4880"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.05449"
                        y3="1.36641"
                        z3="2.69685"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.76699"
                        y3="-0.29476"
                        z3="-0.33825"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.91397"
                        y3="0.03658"
                        z3="0.97765"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.44742"
                        y3="2.28853"
                        z3="0.41128"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.12914"
                        y3="1.07955"
                        z3="3.02125"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.17345"
                        y3="2.57776"
                        z3="3.22712"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.93811"
                        y3="1.19503"
                        z3="4.34919"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.50419"
                        y3="1.86419"
                        z3="-1.49174"/>
                  <atom elementType="H"
                        id="a59"
                        x3="6.64822"
                        y3="2.1791"
                        z3="-0.15374"/>
                  <atom elementType="H"
                        id="a60"
                        x3="6.89563"
                        y3="0.75979"
                        z3="-1.22568"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a54" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
               </bondArray>
               <formula concise="C 20 H 33 N 3 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.2972999999997</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/C20H33N3O3S/c1-4-9-22-14-18(21-27(25,26)23(5-2)6-3)11-17-10-16-12-19(24)8-7-15(16)13-20(17)22/h7-8,12,17-18,20-21,24H,4-6,9-11,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,26,27,18,24,25,20,22,17,13,10,19,14,12,16,15,8,11,21,9,6,5,7,4,2,3,1/E:(2,3)(5,6)(25,26)/CRV:7.3,8.3,12.3,15.3,16.3,19.3,25.1,26.1/rA:60SO1O1ONNNCCCCCCCC3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s5s8;s8;s6s10;s5s11;s8;s9;s13;s14s15;s5;s17;s15;s16;s4s19;s20s21;s18;s7;s7;s24;s25;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s6;s18;s18;s19;s20;s22;s23;s23;s23;s24;s24;s25;s25;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24469.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000147031-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000147031</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="60">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="60">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000312 0.000092 0.078122 0.022251</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.152114e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2845.3670493393</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H33N3O3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.457948"
                                 y3="-1.422596"
                                 z3="-0.110426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.716239"
                                 y3="-2.118887"
                                 z3="-1.551177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.514637"
                                 y3="-2.122805"
                                 z3="1.015167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.864334"
                                 y3="-2.485361"
                                 z3="0.522495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.349377"
                                 y3="2.060593"
                                 z3="-0.513178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.840262"
                                 y3="0.292244"
                                 z3="-0.470992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.128703"
                                 y3="-1.164002"
                                 z3="0.689037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.214537"
                                 y3="-0.270135"
                                 z3="-0.889519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.587793"
                                 y3="1.228966"
                                 z3="-0.7097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.119765"
                                 y3="-0.479384"
                                 z3="-1.95799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.084962"
                                 y3="0.466848"
                                 z3="-1.751754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.566539"
                                 y3="1.921629"
                                 z3="-1.677438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.474014"
                                 y3="-1.085823"
                                 z3="-1.255348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.557876"
                                 y3="1.36065"
                                 z3="0.487967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6535"
                                 y3="-0.8287"
                                 z3="-0.329172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.699272"
                                 y3="0.346641"
                                 z3="0.470884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.636276"
                                 y3="3.488045"
                                 z3="-0.187675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.608867"
                                 y3="4.345154"
                                 z3="0.141002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.724439"
                                 y3="-1.750624"
                                 z3="-0.286987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.832697"
                                 y3="0.56597"
                                 z3="1.291021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.84183"
                                 y3="-1.515962"
                                 z3="0.539197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.904305"
                                 y3="-0.348853"
                                 z3="1.338054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.487189"
                                 y3="3.768564"
                                 z3="1.271641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.976353"
                                 y3="-0.610735"
                                 z3="2.070513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.052122"
                                 y3="-0.416357"
                                 z3="-0.227809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.167935"
                                 y3="-1.065267"
                                 z3="2.9355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.846156"
                                 y3="-1.361856"
                                 z3="-1.143617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.835704"
                                 y3="-0.635436"
                                 z3="0.087855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.118262"
                                 y3="1.564354"
                                 z3="-1.642362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.539054"
                                 y3="-0.268675"
                                 z3="-2.964127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.219718"
                                 y3="-1.531516"
                                 z3="-1.968432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.798622"
                                 y3="0.36148"
                                 z3="-2.586339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.060365"
                                 y3="2.169895"
                                 z3="-2.643823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.421197"
                                 y3="2.604041"
                                 z3="-1.550633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.771434"
                                 y3="-0.837816"
                                 z3="-2.297273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.223641"
                                 y3="-2.163861"
                                 z3="-1.256223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.958908"
                                 y3="1.238724"
                                 z3="1.415537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.999213"
                                 y3="2.373734"
                                 z3="0.525841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.288601"
                                 y3="3.501789"
                                 z3="0.701921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.205457"
                                 y3="3.979553"
                                 z3="-1.018929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.229202"
                                 y3="0.577047"
                                 z3="0.324814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.234963"
                                 y3="5.345788"
                                 z3="0.436955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.224939"
                                 y3="4.513929"
                                 z3="-0.763454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.70143"
                                 y3="-2.663122"
                                 z3="-0.892234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.879326"
                                 y3="1.471919"
                                 z3="1.908356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.77119"
                                 y3="-0.156284"
                                 z3="1.983498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.306532"
                                 y3="4.465718"
                                 z3="1.526764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.890171"
                                 y3="3.594219"
                                 z3="2.186346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.936553"
                                 y3="2.804521"
                                 z3="0.974254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.897702"
                                 y3="0.499271"
                                 z3="2.063544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.043618"
                                 y3="-1.026718"
                                 z3="2.492204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.489724"
                                 y3="0.339943"
                                 z3="-0.816116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.740693"
                                 y3="0.146703"
                                 z3="0.430741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.590688"
                                 y3="-2.236813"
                                 z3="1.146309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.129832"
                                 y3="-0.689435"
                                 z3="2.542574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.214568"
                                 y3="-2.166424"
                                 z3="2.968209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.04806"
                                 y3="-0.681895"
                                 z3="3.965619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.165089"
                                 y3="-1.916863"
                                 z3="-1.80897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.414614"
                                 y3="-2.091609"
                                 z3="-0.541546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-6.557218"
                                 y3="-0.782672"
                                 z3="-1.762627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a60" order="S"/>
                           <bond atomRefs2="a27 a59" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 33 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.2972999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33N3O3S/c1-4-9-22-14-18(21-27(25,26)23(5-2)6-3)11-17-10-16-12-19(24)8-7-15(16)13-20(17)22/h7-8,12,17-18,20-21,24H,4-6,9-11,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,26,27,18,24,25,20,22,17,13,10,19,14,12,16,15,8,11,21,9,6,5,7,4,2,3,1/E:(2,3)(5,6)(25,26)/CRV:7.3,8.3,12.3,15.3,16.3,19.3,25.1,26.1/rA:60SO1O1ONNNCCCCCCCC3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;s5s8;s8;s6s10;s5s11;s8;s9;s13;s14s15;s5;s17;s15;s16;s4s19;s20s21;s18;s7;s7;s24;s25;s8;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s6;s18;s18;s19;s20;s22;s23;s23;s23;s24;s24;s25;s25;s4;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2641406 0.0897384 0.0791157</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 134051 LenC2= 22347 LenP2D= 66211.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 344 RedAO= T EigKep= 4.68D-04 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 325 325 325 325 325 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.23492707502</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1566.93066066234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.304266412685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.02597834630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095317683964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.08477915602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058800809716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.05138450901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.966605352997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.93809229456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113292214449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.96509270105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027000406487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11095721185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145864510796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11611458370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005157371852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11616749610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052912405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11622443484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056938738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11623413651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009701664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11631174508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077608573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11631079246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000952619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11631247012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001677664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11631266994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11631304356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000373628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11631306068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11631306223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11631306250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11631306249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.11631306250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1568.11631306</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.561136442620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.361429180550e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.386809375529e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1781558180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      379070 IEndB=      379070 NGot=  2818572288 MDV=  1057545749</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1057545749 LenY=  1057426972</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  59340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571340 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1781196637.</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= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 4.65D+02 6.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 180 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.95D+02 3.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 4.41D-01 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 1.65D-04 1.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 1.55D-08 1.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 1.26D-12 1.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 8.00D-16 1.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 824 with 183 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 277.87 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">341.156 -16.191 257.838 11.436 12.941 234.612</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">525.596 -41.431 485.813 44.049 37.330 472.545</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8161.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T12:08:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-88.30006 -18.78791 -18.76314 -18.76255 -14.03703 -14.02494 -14.00263 -9.96234 -9.94528 -9.93664 -9.93449 -9.93290 -9.93039 -9.92512 -9.91058 -9.90586 -9.90517 -9.90360 -9.90262 -9.90248 -9.90096 -9.89679 -9.89453 -9.89441 -9.89401 -9.88576 -9.87753 -7.89003 -5.90987 -5.90822 -5.90757 -0.97742 -0.96468 -0.87987 -0.86025 -0.84307 -0.82102 -0.78315 -0.74190 -0.71275 -0.70460 -0.69874 -0.68793 -0.67375 -0.66147 -0.64454 -0.62370 -0.60592 -0.59410 -0.56977 -0.56610 -0.55917 -0.54169 -0.53151 -0.52409 -0.51437 -0.49464 -0.47535 -0.47376 -0.45857 -0.44774 -0.43942 -0.43086 -0.42441 -0.41526 -0.41182 -0.40684 -0.40576 -0.39660 -0.39158 -0.38781 -0.38705 -0.38486 -0.37409 -0.37086 -0.36974 -0.36087 -0.35938 -0.35392 -0.34423 -0.34116 -0.33901 -0.33509 -0.33263 -0.32765 -0.32513 -0.32223 -0.31479 -0.31097 -0.30872 -0.30579 -0.30269 -0.29497 -0.29222 -0.28794 -0.27514 -0.27055 -0.26675 -0.25934 -0.25105 -0.23846 -0.23581 -0.21626 -0.21549 -0.20597 -0.18816 -0.18021</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.09255 -0.03653 -0.02871 -0.01970 -0.01594 0.01920 0.03556 0.05531 0.07335 0.07754 0.08235 0.08659 0.08966 0.09269 0.09350 0.09708 0.09956 0.10366 0.10906 0.11384 0.11758 0.12209 0.12441 0.13247 0.13346 0.13609 0.13982 0.14647 0.14899 0.15061 0.15253 0.15748 0.16004 0.16576 0.16610 0.16692 0.16861 0.17257 0.17496 0.17986 0.18310 0.18468 0.18664 0.19342 0.19403 0.19617 0.19861 0.20008 0.20260 0.20394 0.20528 0.21457 0.21868 0.22711 0.23176 0.23581 0.24195 0.24566 0.25583 0.25903 0.26310 0.27477 0.27737 0.27977 0.28176 0.28298 0.28581 0.29278 0.29870 0.30404 0.31307 0.31320 0.31575 0.31853 0.32295 0.33404 0.33936 0.34233 0.34717 0.35160 0.35577 0.35780 0.36196 0.36636 0.36942 0.37602 0.38036 0.38755 0.38947 0.39657 0.39830 0.40910 0.41155 0.41638 0.42507 0.42914 0.43082 0.43656 0.43729 0.44118 0.45018 0.45672 0.45931 0.47128 0.47661 0.48483 0.49443 0.49929 0.51258 0.51924 0.52538 0.54011 0.54197 0.55263 0.56451 0.56825 0.57427 0.58811 0.59811 0.61593 0.62282 0.62841 0.63497 0.64827 0.65130 0.67001 0.67723 0.69325 0.70839 0.71185 0.71481 0.72723 0.73506 0.74882 0.75860 0.76997 0.78382 0.79678 0.80568 0.81960 0.84551 0.85422 0.86161 0.87152 0.88083 0.88197 0.88995 0.89301 0.91479 0.91705 0.92608 0.94214 0.94867 0.95223 0.96692 0.97942 0.98135 0.98535 0.99009 0.99372 1.00828 1.02298 1.03461 1.04599 1.04813 1.06130 1.06915 1.07445 1.08228 1.08636 1.09469 1.10026 1.10793 1.11048 1.11474 1.12210 1.13218 1.13448 1.15196 1.16530 1.17111 1.17625 1.18513 1.21140 1.22561 1.23204 1.24221 1.25055 1.26214 1.27360 1.28279 1.29782 1.33657 1.33862 1.37330 1.37851 1.41471 1.43171 1.45186 1.49749 1.51500 1.53047 1.57801 1.66495 1.67829 1.72677 5.07057 5.12222 5.19337 7.32244 22.33783 22.49419 22.50007 22.53371 22.53752 22.54634 22.58039 22.60389 22.60891 22.62619 22.63812 22.64831 22.65186 22.66439 22.68915 22.70115 22.71397 22.71616 22.74980 22.80257 31.45964 31.49517 31.57778 41.44997 41.46207 41.52307 191.54915</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">S O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">1.055260 -0.537088 -0.537793 -0.437350 -0.164134 -0.570975 -0.281670 -0.082218 -0.041195 -0.514559 -0.118472 -0.416766 -0.633659 -0.653348 0.326598 0.296940 -0.314579 -0.426144 -0.541101 -0.381431 0.288885 -0.423183 -0.676906 -0.342728 -0.334014 -0.647935 -0.652632 0.278350 0.213401 0.201473 0.273117 0.259367 0.200451 0.239004 0.219280 0.239616 0.238011 0.224762 0.226494 0.187290 0.335876 0.209419 0.205584 0.260063 0.230181 0.218801 0.211108 0.208046 0.233467 0.211610 0.260472 0.251966 0.219071 0.352377 0.210000 0.243696 0.216013 0.265890 0.220373 0.197570</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">1.055260 -0.537088 -0.537793 -0.084973 -0.164134 -0.235100 -0.281670 0.196132 0.172206 -0.039969 0.140895 0.022690 -0.174763 -0.190575 0.326598 0.296940 0.099206 -0.011141 -0.281039 -0.151250 0.288885 -0.204382 -0.024286 0.129354 0.137024 0.021775 0.031200</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">9.58973032e-02 2.63873026e+00 4.65987996e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.41156073e+02 -1.61907177e+01 2.57838226e+02 1.14359480e+01 1.29412338e+01 2.34612495e+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">-10.6618 -4.4634 -0.0017 -0.0014 -0.0010 3.9761 10.8648 15.8222 22.7522</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">8.5196 15.3369 22.6416 25.8801 35.7244 49.3079 52.6860 53.5725 79.2161 110.1241 120.2348 135.1629 136.6614 156.4351 169.5439 179.7924 191.2859 196.7043 208.2509 213.6446 222.5311 232.6947 240.5746 259.8203 279.6377 284.0882 301.8758 307.7289 327.0178 329.2216 348.4348 349.0614 350.6670 378.0760 385.3892 407.7453 416.7540 433.9871 439.7392 441.1796 472.2127 480.6775 500.1432 513.5781 524.4988 562.4224 568.5638 573.9410 630.0007 679.0751 703.2314 738.0815 755.6377 760.8215 778.3873 783.8339 789.2563 800.7242 810.1966 829.7817 835.6905 837.6729 870.6473 873.7348 894.2321 902.2031 916.3589 921.6618 927.2428 934.2768 940.8071 948.0440 965.2863 988.8772 1013.5575 1023.2514 1052.3262 1056.8247 1059.8598 1081.3432 1090.0116 1093.1221 1097.7512 1098.3639 1101.2403 1114.9125 1123.7625 1141.4627 1146.8208 1153.0207 1161.4861 1172.1006 1178.9493 1184.2752 1192.8623 1206.8846 1217.7144 1225.6696 1238.7464 1255.8617 1264.5906 1269.3251 1271.9187 1276.0061 1278.4655 1286.8628 1299.3498 1310.1687 1314.8971 1326.5032 1336.3865 1344.6794 1346.3260 1353.5476 1355.9957 1360.1050 1365.8544 1367.6632 1377.4597 1387.5354 1390.0222 1393.1819 1395.2159 1448.9686 1452.9353 1455.7484 1456.6615 1459.7711 1464.1637 1470.7906 1471.0185 1471.8675 1475.3170 1477.6899 1481.8340 1484.2881 1489.4000 1491.5993 1499.4867 1595.9410 1633.5997 2817.7279 2848.3404 2870.4790 2931.1577 2946.7957 2955.0358 2956.1705 2964.7441 2977.6991 2979.2113 2984.3719 2988.5784 2989.0327 3021.1412 3024.7720 3026.2199 3026.4188 3045.5642 3048.1595 3053.7608 3054.8462 3072.6668 3078.7168 3081.3745 3082.4151 3085.5682 3105.9104 3107.7447 3110.9811 3131.2687 3147.3420 3296.6068 3582.3572</array>
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</module>
