<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243991</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.16816"
                        y3="1.63074"
                        z3="-2.29998"/>
                  <atom elementType="P"
                        id="a2"
                        x3="0.03334"
                        y3="0.95363"
                        z3="-0.47173"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.09346"
                        y3="-0.80715"
                        z3="-0.38035"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.4321"
                        y3="1.46267"
                        z3="0.28695"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.26792"
                        y3="1.58364"
                        z3="0.58022"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.18045"
                        y3="-1.48975"
                        z3="-0.76847"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.24536"
                        y3="-1.36366"
                        z3="-1.1634"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3514"
                        y3="2.41201"
                        z3="-0.38094"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.76321"
                        y3="1.10532"
                        z3="1.68417"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.27629"
                        y3="2.52841"
                        z3="0.04384"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.63184"
                        y3="0.88516"
                        z3="1.83532"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.52093"
                        y3="-2.62147"
                        z3="0.22075"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.76077"
                        y3="-2.65911"
                        z3="-0.51013"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4929"
                        y3="1.72603"
                        z3="-1.15514"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.99939"
                        y3="0.19755"
                        z3="1.83064"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.40247"
                        y3="1.95089"
                        z3="-0.83074"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.80761"
                        y3="-0.10225"
                        z3="1.77367"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.32798"
                        y3="-3.44922"
                        z3="0.71173"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.70656"
                        y3="-3.76398"
                        z3="-0.37801"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.13959"
                        y3="0.53955"
                        z3="-0.43072"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.2463"
                        y3="0.69914"
                        z3="1.09227"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.04709"
                        y3="0.65596"
                        z3="-0.32691"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.09386"
                        y3="0.50007"
                        z3="1.19764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.11286"
                        y3="-1.91313"
                        z3="-1.79862"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.0569"
                        y3="-0.78682"
                        z3="-0.79666"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.10366"
                        y3="-0.63806"
                        z3="-1.19842"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.97248"
                        y3="-1.56393"
                        z3="-2.22664"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.79595"
                        y3="3.08325"
                        z3="-1.08024"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.78798"
                        y3="3.0831"
                        z3="0.39621"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.9345"
                        y3="2.04494"
                        z3="2.26315"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.89099"
                        y3="0.59455"
                        z3="2.16947"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.73246"
                        y3="3.04966"
                        z3="0.91964"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.74695"
                        y3="3.3232"
                        z3="-0.5387"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.72761"
                        y3="0.34898"
                        z3="2.22829"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.87096"
                        y3="1.67797"
                        z3="2.58654"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.26473"
                        y3="-3.28614"
                        z3="-0.2598"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.03212"
                        y3="-2.17247"
                        z3="1.10568"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.1657"
                        y3="-2.4054"
                        z3="0.49851"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.61796"
                        y3="-3.03389"
                        z3="-1.10215"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.1118"
                        y3="1.38258"
                        z3="-2.13927"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.25997"
                        y3="2.49082"
                        z3="-1.38458"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.22977"
                        y3="0.09814"
                        z3="2.90954"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.74559"
                        y3="-0.83183"
                        z3="1.48567"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.17927"
                        y3="2.73453"
                        z3="-0.93585"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.02105"
                        y3="1.78429"
                        z3="-1.86173"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.51388"
                        y3="-1.00743"
                        z3="1.19362"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.00492"
                        y3="-0.47068"
                        z3="2.79992"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.70296"
                        y3="-4.39339"
                        z3="1.15098"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.17011"
                        y3="-2.9024"
                        z3="1.53843"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.21383"
                        y3="-4.71823"
                        z3="-0.13588"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.20318"
                        y3="-3.92999"
                        z3="-1.3490"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.5462"
                        y3="-0.37761"
                        z3="-0.66012"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.14548"
                        y3="0.3627"
                        z3="-0.8564"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.4427"
                        y3="1.75673"
                        z3="1.3520"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.12734"
                        y3="0.13422"
                        z3="1.45553"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.07508"
                        y3="0.58898"
                        z3="-0.73378"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.49797"
                        y3="-0.20993"
                        z3="-0.76802"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.94705"
                        y3="-0.15333"
                        z3="1.46801"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.30503"
                        y3="1.47656"
                        z3="1.67389"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
               </bondArray>
               <formula concise="C18H36N3PS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">321.2514609999998</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/C18H36N3PS/c23-22(19-13-7-1-2-8-14-19,20-15-9-3-4-10-16-20)21-17-11-5-6-12-18-21/h1-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.4,23.1/rA:59S1P4NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/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-23827.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=000243991.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243991</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 31 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="59">31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="59">0 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 3 4 5 6 7 8 9 10 11 12 24 25 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 20 40 41 21 42 43 22 44 45 23 46 47 19 48 49 50 51 21 52 53 54 55 23 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.9543 1.7642 1.7269 1.74 1.4965 1.4999 1.4807 1.4797 1.4823 1.4818 1.5412 1.1158 1.1239 1.5397 1.1245 1.1158 1.5405 1.1172 1.1158 1.5407 1.1169 1.1212 1.5384 1.1166 1.1186 1.5366 1.1223 1.1181 1.5328 1.1072 1.1163 1.5328 1.1161 1.1071 1.5332 1.1098 1.1072 1.5335 1.1077 1.1149 1.5317 1.1084 1.1118 1.5327 1.1145 1.1081 1.5352 1.1068 1.1093 1.1075 1.1062 1.535 1.1162 1.1065 1.1066 1.1079 1.5332 1.1076 1.1162 1.1081 1.1068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">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 A119 A120 A121 A122 A123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">1 1 1 3 3 4 2 2 6 2 2 8 2 2 10 3 3 3 12 12 24 3 3 3 13 13 26 4 4 4 14 14 28 4 4 4 15 15 30 5 5 5 16 16 32 5 5 5 17 17 34 6 6 6 18 18 36 7 7 7 19 19 38 8 8 8 20 20 40 9 9 9 21 21 42 10 10 10 22 22 44 11 11 11 23 23 46 12 12 12 19 19 48 13 13 13 18 18 50 14 14 14 21 21 52 15 15 15 20 20 54 16 16 16 23 23 56 17 17 17 22 22 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 22 44 45 44 45 45 23 46 47 46 47 47 19 48 49 48 49 49 18 50 51 50 51 51 21 52 53 52 53 53 20 54 55 54 55 55 23 56 57 56 57 57 22 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="123">113.0742 111.556 113.0278 107.4793 107.8108 103.2831 114.3819 111.6811 110.4333 121.1764 122.2449 116.2206 119.6491 121.042 116.097 110.8881 111.1591 112.6488 109.107 107.6436 105.1535 110.3496 111.2867 112.1011 107.4959 109.5819 105.8315 113.6564 111.0319 108.3236 108.7469 109.1442 105.6139 114.306 108.7009 110.1595 108.866 108.3377 106.1511 117.6742 106.956 108.6272 108.7882 108.4867 105.6708 117.1835 108.9002 106.7019 108.8772 108.6001 106.0114 115.4813 108.0985 108.3389 109.7352 108.645 106.1352 114.3819 108.278 108.4891 109.6018 109.5467 106.2181 114.8156 109.2088 108.0546 108.9251 109.8902 105.5395 114.4517 108.2015 109.386 109.2218 109.7622 105.4173 116.0046 107.5501 109.4077 109.5083 108.8263 104.977 113.8723 109.9452 108.2247 110.167 109.2266 105.0052 114.0681 108.9125 108.783 109.5796 109.1161 106.0733 112.1391 108.9595 110.2106 109.2763 110.3143 105.7251 114.686 108.332 108.9873 109.0435 109.5792 105.8365 112.7796 110.115 108.7826 110.1557 109.123 105.6191 115.2053 108.7167 108.5903 109.3175 109.2135 105.3381 112.8344 108.828 110.1895 109.0294 110.1201 105.5654</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="189">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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="189">1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 9 9 9 2 2 2 8 8 8 2 2 2 11 11 11 2 2 2 10 10 10 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 10 10 10 44 44 44 45 45 45 11 11 11 46 46 46 47 47 47 12 12 12 48 48 48 49 49 49 14 14 14 52 52 52 53 53 53 16 16 16 56 56 56 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="189">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="189">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 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 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="189">6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 24 25 12 24 25 13 26 27 13 26 27 14 28 29 14 28 29 15 30 31 15 30 31 16 32 33 16 32 33 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 22 44 45 22 44 45 22 44 45 23 46 47 23 46 47 23 46 47 19 48 49 19 48 49 19 48 49 18 50 51 18 50 51 18 50 51 21 52 53 21 52 53 21 52 53 20 54 55 20 54 55 20 54 55 23 56 57 23 56 57 23 56 57 22 58 59 22 58 59 22 58 59 13 50 51 13 50 51 13 50 51 15 54 55 15 54 55 15 54 55 17 58 59 17 58 59 17 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="189">-77.0588 49.2883 46.5035 172.8506 157.2468 -76.4061 -5.9184 -178.7866 -130.4036 56.7281 115.778 -57.0903 -0.2282 -159.1921 125.4936 -33.4702 -120.9282 80.108 -135.9333 102.5063 -15.2188 97.0743 -24.4861 -142.2112 148.7279 29.477 -88.8315 -82.7958 157.9533 39.6449 95.054 -27.9263 -143.4639 -91.6678 145.3519 29.8143 -115.2959 122.8699 6.9502 71.5042 -50.33 -166.2498 -75.7105 161.5991 47.9732 84.2624 -38.428 -152.0539 93.7921 -30.2828 -144.3068 -65.8811 170.044 56.02 -39.2966 -162.6147 82.7813 83.4604 -39.8576 -154.4616 -162.9312 73.7508 -40.8532 58.256 -64.2646 -179.1363 179.7827 57.262 -57.6096 -65.6518 171.8276 56.9559 42.2086 -80.4407 165.2311 166.4331 43.7838 -70.5443 -78.8149 158.5358 44.2077 -51.0024 -173.023 72.623 70.7412 -51.2795 -165.6335 -174.2378 63.7415 -50.6125 -43.7241 -166.6792 79.8178 78.0288 -44.9262 -158.4292 -167.4784 69.5665 -43.9365 53.6301 -70.541 175.2882 177.7166 53.5455 -60.6253 -67.2816 168.5472 54.3765 -40.2193 -162.9712 81.8367 82.2311 -40.5208 -155.7129 -162.1334 75.1147 -40.0774 -72.5863 166.3084 50.724 49.2118 -71.8935 172.5221 165.3822 44.2768 -71.3075 35.8227 -86.2236 159.066 158.6246 36.5783 -78.1321 -86.2103 151.7434 37.0329 72.7341 -50.7565 -166.0601 -165.8039 70.7055 -44.598 -50.6893 -174.1799 70.5165 -31.749 -154.8076 91.0746 90.1733 -32.8853 -147.0031 -155.5932 81.3482 -32.7696 -75.8636 162.9816 47.6757 48.188 -72.9668 171.7273 163.0351 41.8803 -73.4255 87.6091 -151.4682 -35.6429 -150.0036 -29.0809 86.7445 -34.2636 86.6591 -157.5155 -88.3549 35.1131 150.6329 33.304 156.772 -87.7081 148.7197 -87.8123 27.7075 85.6952 -153.2646 -37.8826 -151.5663 -30.5261 84.8559 -36.7955 84.2448 -160.3732</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="189">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 115070 LenC2= 21710 LenP2D= 65587.</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= 318 RedAO= T EigKep= 2.23D-03 NBF= 318</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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 39 out of a maximum of 354</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="171">0.00010 0.00088 0.00108 0.00273 0.00409 0.00422 0.00462 0.00550 0.00620 0.00665 0.00671 0.00765 0.00898 0.01121 0.01216 0.01377 0.01424 0.01530 0.02053 0.02108 0.02229 0.02479 0.02553 0.02755 0.03236 0.03248 0.03404 0.03836 0.03875 0.03915 0.03998 0.04124 0.04249 0.04278 0.04323 0.04345 0.04679 0.04692 0.04703 0.04748 0.04802 0.04826 0.04938 0.04991 0.05075 0.05401 0.05465 0.05522 0.05609 0.05637 0.05667 0.05859 0.05975 0.06035 0.07088 0.07173 0.07228 0.07556 0.07823 0.07853 0.08049 0.08368 0.08386 0.08490 0.08608 0.08657 0.08762 0.08790 0.08810 0.08842 0.08860 0.08867 0.08898 0.08924 0.08998 0.09222 0.09499 0.09641 0.09718 0.09843 0.10001 0.10248 0.11132 0.11672 0.12236 0.12260 0.12393 0.12539 0.12629 0.12683 0.12888 0.12974 0.13093 0.14738 0.15095 0.15457 0.15600 0.16144 0.16535 0.17695 0.19333 0.19802 0.20882 0.20906 0.21065 0.22025 0.22132 0.22758 0.25589 0.26665 0.27422 0.27490 0.27709 0.27776 0.28037 0.28108 0.28201 0.28346 0.28410 0.28467 0.28756 0.28908 0.28978 0.29080 0.29578 0.30125 0.30760 0.31143 0.31310 0.31540 0.31685 0.31754 0.31760 0.31848 0.31873 0.31882 0.31964 0.31972 0.31985 0.31996 0.32059 0.32083 0.32208 0.32322 0.32391 0.32584 0.32628 0.32681 0.32730 0.32785 0.32818 0.32834 0.32851 0.32859 0.32864 0.32876 0.32887 0.32905 0.32932 0.32943 0.32967 0.32977 0.33024 0.33163 0.33272 0.33572 0.34087 0.34801 0.35909 0.40945 0.44626</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.36385878D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00073974 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="373">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 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 A119 A120 A121 A122 A123 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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="373">3.98242 3.37198 3.34556 3.31344 2.81474 2.82978 2.80080 2.80459 2.80254 2.79840 2.92618 2.10011 2.08771 2.91550 2.08891 2.10359 2.92312 2.09237 2.10012 2.92289 2.10632 2.08634 2.92706 2.09842 2.09254 2.92507 2.08862 2.10730 2.93067 2.09737 2.09394 2.92674 2.09452 2.09694 2.93690 2.09310 2.09701 2.93035 2.09822 2.09423 2.93115 2.09758 2.08986 2.92829 2.09388 2.09900 2.92946 2.09420 2.09402 2.09398 2.09675 2.93070 2.09466 2.09407 2.09721 2.09429 2.93295 2.09392 2.09372 2.09438 2.09773 2.03682 1.94285 1.95518 1.82639 1.75938 1.93192 2.04751 1.96066 1.97168 2.09871 2.08252 2.00413 2.04468 2.18163 2.02621 1.98776 1.89346 1.89723 1.91612 1.89570 1.86998 1.98882 1.88981 1.90103 1.90508 1.91658 1.85783 2.00578 1.89195 1.87372 1.90182 1.91359 1.87244 1.99644 1.89715 1.90375 1.89818 1.89778 1.86624 2.01068 1.86568 1.90637 1.91943 1.89075 1.86578 2.00314 1.88645 1.89327 1.89983 1.89329 1.88471 2.02184 1.86283 1.90753 1.91323 1.89314 1.85861 2.02905 1.90604 1.86269 1.88699 1.90975 1.86269 2.02253 1.90281 1.85952 1.90411 1.91240 1.85506 2.02621 1.86587 1.90343 1.90787 1.89059 1.86343 2.00981 1.86932 1.89270 1.91725 1.89821 1.87173 2.02561 1.90594 1.86588 1.88634 1.91155 1.86210 2.01403 1.88753 1.90478 1.91575 1.88222 1.85299 1.97081 1.88281 1.92611 1.89910 1.92743 1.85303 2.02208 1.91081 1.88907 1.87802 1.90965 1.84641 1.97990 1.92396 1.88004 1.92804 1.89482 1.85173 2.02038 1.88705 1.90071 1.91325 1.88331 1.85199 1.97344 1.88113 1.92556 1.89998 1.92740 1.85151 -1.48694 0.84126 0.66864 2.99684 2.67471 -1.28027 -0.02946 -2.68671 -2.24439 1.38155 2.15720 -0.50005 0.74414 -2.67216 2.92224 -0.49406 -1.43554 1.43134 -2.34199 1.80179 -0.22605 1.61788 -0.52152 -2.54936 2.60788 0.48460 -1.52892 -1.31080 2.84911 0.83559 2.01008 -0.12201 -2.13953 -1.59529 2.55581 0.53828 -2.34363 1.81465 -0.21430 1.25714 -0.86777 -2.89673 -1.81670 2.32817 0.31540 1.57493 -0.56339 -2.57616 2.16476 0.04117 -1.99820 -1.24895 2.91064 0.87128 -0.73392 -2.86946 1.41027 1.39301 -0.74253 -2.74599 -2.85072 1.29693 -0.70652 0.94458 -1.19548 3.08030 3.05939 0.91932 -1.08808 -1.19329 2.94983 0.94242 0.78217 -1.37332 2.91456 2.90891 0.75342 -1.24187 -1.32975 2.79795 0.80265 -0.93527 -3.06910 1.20543 1.18908 -0.94476 -2.95341 -3.06785 1.08150 -0.92715 -0.70883 -2.84650 1.42190 1.40046 -0.73721 -2.75200 -2.84929 1.29622 -0.71856 0.89608 -1.24055 3.03429 3.01237 0.87574 -1.13260 -1.22414 2.92241 0.91407 -0.63220 -2.78479 1.48985 1.47642 -0.67617 -2.68472 -2.78395 1.34664 -0.66190 -1.22415 2.95977 0.94247 0.92586 -1.17341 3.09248 2.94824 0.84897 -1.16833 0.55302 -1.57392 2.70450 2.70782 0.58089 -1.42388 -1.55109 2.60516 0.60039 1.25075 -0.92174 -2.93478 -2.92091 1.18978 -0.82326 -0.89667 -3.06916 1.20098 -0.63657 -2.78998 1.48820 1.47520 -0.67821 -2.68321 -2.76433 1.36545 -0.63955 -1.22122 2.96111 0.94687 0.92569 -1.17515 3.09379 2.94798 0.84713 -1.16711 1.46116 -2.73211 -0.70474 -2.68442 -0.59450 1.43287 -0.67299 1.41693 -2.83889 -1.43030 0.73998 2.76364 0.71399 2.88427 -1.37526 2.71222 -1.40069 0.62297 1.48097 -2.71215 -0.68612 -2.66260 -0.57254 1.45350 -0.65307 1.43700 -2.82016</array>
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000072 0.000008 0.003684 0.000740</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">-7.999017e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 3 4 5 6 7 8 9 10 11 12 24 25 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 20 40 41 21 42 43 22 44 45 23 46 47 19 48 49 50 51 21 52 53 54 55 23 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">2.1074 1.7844 1.7704 1.7534 1.4895 1.4975 1.4821 1.4841 1.483 1.4809 1.5485 1.1113 1.1048 1.5428 1.1054 1.1132 1.5468 1.1072 1.1113 1.5467 1.1146 1.104 1.5489 1.1104 1.1073 1.5479 1.1052 1.1151 1.5508 1.1099 1.1081 1.5488 1.1084 1.1097 1.5541 1.1076 1.1097 1.5507 1.1103 1.1082 1.5511 1.11 1.1059 1.5496 1.108 1.1107 1.5502 1.1082 1.1081 1.1081 1.1096 1.5509 1.1084 1.1081 1.1098 1.1083 1.552 1.1081 1.1079 1.1083 1.1101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="123">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 A119 A120 A121 A122 A123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">1 1 1 3 3 4 2 2 6 2 2 8 2 2 10 3 3 3 12 12 24 3 3 3 13 13 26 4 4 4 14 14 28 4 4 4 15 15 30 5 5 5 16 16 32 5 5 5 17 17 34 6 6 6 18 18 36 7 7 7 19 19 38 8 8 8 20 20 40 9 9 9 21 21 42 10 10 10 22 22 44 11 11 11 23 23 46 12 12 12 19 19 48 13 13 13 18 18 50 14 14 14 21 21 52 15 15 15 20 20 54 16 16 16 23 23 56 17 17 17 22 22 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 22 44 45 44 45 45 23 46 47 46 47 47 19 48 49 48 49 49 18 50 51 50 51 51 21 52 53 52 53 53 20 54 55 54 55 55 23 56 57 56 57 57 22 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="123">116.7011 111.3172 112.0233 104.6446 100.8053 110.6911 117.3136 112.3377 112.969 120.2472 119.3196 114.8283 117.1514 124.9982 116.0932 113.8903 108.4871 108.7032 109.7857 108.6155 107.1418 113.951 108.278 108.9211 109.1531 109.8122 106.4461 114.9228 108.401 107.3561 108.9661 109.6406 107.2832 114.3878 108.6989 109.077 108.7575 108.7348 106.9275 115.2032 106.8959 109.2268 109.9754 108.3319 106.9015 114.7714 108.0856 108.4762 108.852 108.4773 107.9862 115.8427 106.7325 109.2934 109.62 108.469 106.4906 116.2558 109.208 106.7241 108.1166 109.4209 106.7242 115.8823 109.0227 106.5426 109.0977 109.5727 106.2872 116.0933 106.9064 109.0586 109.3132 108.3231 106.7668 115.1535 107.104 108.4434 109.8506 108.7595 107.2424 116.0589 109.2021 106.9068 108.0796 109.5239 106.6903 115.3953 108.1476 109.1357 109.7645 107.8433 106.1683 112.9194 107.8773 110.3581 108.8102 110.4337 106.1705 115.8566 109.4813 108.236 107.6029 109.415 105.7913 113.4399 110.2348 107.7184 110.4687 108.565 106.0961 115.7592 108.1201 108.9028 109.6211 107.9058 106.1114 113.0696 107.7807 110.3265 108.8606 110.432 106.0837</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="188">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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="188">1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 9 9 9 2 2 2 8 8 8 2 2 2 11 11 11 2 2 2 10 10 10 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 10 10 10 44 44 44 45 45 45 11 11 11 46 46 46 47 47 47 12 12 12 48 48 48 49 49 49 14 14 14 52 52 52 53 53 53 16 16 16 56 56 56 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="188">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="188">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 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 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="188">6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 24 25 12 24 25 13 26 27 13 26 27 14 28 29 14 28 29 15 30 31 15 30 31 16 32 33 16 32 33 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 22 44 45 22 44 45 22 44 45 23 46 47 23 46 47 23 46 47 19 48 49 19 48 49 19 48 49 18 50 51 18 50 51 18 50 51 21 52 53 21 52 53 21 52 53 20 54 55 20 54 55 20 54 55 23 56 57 23 56 57 23 56 57 22 58 59 22 58 59 22 58 59 13 50 51 13 50 51 13 50 51 15 54 55 15 54 55 15 54 55 17 58 59 17 58 59 17 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="188">-85.1953 48.2006 38.3104 171.7064 153.2498 -73.3543 -1.6881 -153.9372 -128.5941 79.1568 123.5982 -28.6508 42.6363 -153.1035 167.4322 -28.3076 -82.2506 82.0096 -134.1863 103.2348 -12.9515 92.6978 -29.8811 -146.0674 149.4206 27.7658 -87.6007 -75.1031 163.242 47.8755 115.1688 -6.9907 -122.5861 -91.4037 146.4369 30.8414 -134.2799 103.972 -12.2787 72.0286 -49.7196 -165.9702 -104.0891 133.3943 18.0709 90.2366 -32.28 -147.6034 124.0313 2.3587 -114.4883 -71.5597 166.7676 49.9206 -42.0505 -164.4077 80.8027 79.8134 -42.5437 -157.3334 -163.3341 74.3088 -40.4809 54.1207 -68.496 176.4881 175.29 52.6733 -62.3426 -68.3707 169.0126 53.9967 44.8148 -78.6857 166.9921 166.6685 43.168 -71.1541 -76.189 160.3105 45.9884 -53.5868 -175.8466 69.0661 68.1292 -54.1306 -169.2179 -175.7748 61.9654 -53.1219 -40.6128 -163.0924 81.4688 80.2404 -42.2391 -157.6779 -163.2523 74.2681 -41.1707 51.3415 -71.0783 173.8523 172.5958 50.1761 -64.8934 -70.1383 167.442 52.3725 -36.2223 -159.5567 85.3619 84.5928 -38.7416 -153.823 -159.5085 77.157 -37.9243 -70.1388 169.5821 53.9996 53.0476 -67.2314 177.186 168.9214 48.6424 -66.9401 31.6855 -90.1789 154.9565 155.1468 33.2824 -81.5822 -88.871 149.2646 34.3999 71.6629 -52.8116 -168.1505 -167.3559 68.1696 -47.1692 -51.3755 -175.85 68.8112 -36.4729 -159.8543 85.2677 84.5226 -38.8588 -153.7368 -158.3843 78.2343 -36.6437 -69.9709 169.6594 54.2518 53.0384 -67.3314 177.261 168.9067 48.5369 -66.8707 83.7182 -156.5383 -40.3787 -153.8057 -34.0621 82.0974 -38.5595 81.184 -162.6564 -81.9501 42.3977 158.3447 40.9086 165.2564 -78.7966 155.3988 -80.2534 35.6936 84.8533 -155.3948 -39.3116 -152.5558 -32.8038 83.2793 -37.4181 82.3338</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="188">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.168155"
                                 y3="1.630741"
                                 z3="-2.299984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.033337"
                                 y3="0.953628"
                                 z3="-0.471731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.093457"
                                 y3="-0.807148"
                                 z3="-0.380345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.432098"
                                 y3="1.462667"
                                 z3="0.286953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.267924"
                                 y3="1.583637"
                                 z3="0.580217">
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                           </atom>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-4.2463"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                           </atom>
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                                 id="a25"
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                           </atom>
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                                 id="a26"
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                           </atom>
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                                 id="a29"
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                           </atom>
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                                 id="a30"
                                 x3="-1.9345"
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.890993"
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.732463"
                                 y3="3.049655"
                                 z3="0.919639">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.746948"
                                 y3="3.323204"
                                 z3="-0.538703">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.727613"
                                 y3="0.34898"
                                 z3="2.228289">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.870961"
                                 y3="1.677967"
                                 z3="2.586537">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.264726"
                                 y3="-3.286144"
                                 z3="-0.259796">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.032116"
                                 y3="-2.172468"
                                 z3="1.105682">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.165697"
                                 y3="-2.405397"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.617964"
                                 y3="-3.033894"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.111797"
                                 y3="1.382575"
                                 z3="-2.139273">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.259971"
                                 y3="2.490816"
                                 z3="-1.384578">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.229774"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.745589"
                                 y3="-0.831832"
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.179272"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.021053"
                                 y3="1.784285"
                                 z3="-1.861728">
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                           </atom>
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                                 id="a46"
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                                 y3="-1.00743"
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                              </property>
                           </atom>
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                                 id="a47"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.702959"
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                           </atom>
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                                 id="a49"
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                           </atom>
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                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.075077"
                                 y3="0.588977"
                                 z3="-0.733781">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.497972"
                                 y3="-0.209928"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.947048"
                                 y3="-0.153328"
                                 z3="1.468014">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.305029"
                                 y3="1.47656"
                                 z3="1.67389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a57" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                           <bond atomRefs2="a23 a59" order="S"/>
                        </bondArray>
                        <formula concise="C18H36N3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.2514609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H36N3PS/c23-22(19-13-7-1-2-8-14-19,20-15-9-3-4-10-16-20)21-17-11-5-6-12-18-21/h1-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.4,23.1/rA:59S1P4NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3043490 0.2025066 0.1609870</array>
                  </module>
               </module>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="-4.137339"
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                                 x3="-4.24425"
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                           </atom>
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                                 x3="4.350296"
                                 y3="1.462969"
                                 z3="-0.069349">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 y3="0.908115"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.209861"
                                 y3="-2.208516"
                                 z3="-1.8359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.045786"
                                 y3="-0.98122"
                                 z3="-0.848844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.053831"
                                 y3="-1.03582"
                                 z3="-1.257436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.92874"
                                 y3="-1.914277"
                                 z3="-2.315875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.740887"
                                 y3="2.499893"
                                 z3="-1.70921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.468768"
                                 y3="3.074413"
                                 z3="-0.182021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.562172"
                                 y3="2.384387"
                                 z3="1.751232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.782702"
                                 y3="0.790633"
                                 z3="1.925181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.049029"
                                 y3="2.807455"
                                 z3="1.398869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.23747"
                                 y3="3.118543"
                                 z3="-0.156381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.142656"
                                 y3="-0.621914"
                                 z3="1.611448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.605053"
                                 y3="0.869738"
                                 z3="2.498821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.445872"
                                 y3="-3.431716"
                                 z3="-0.224088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.066671"
                                 y3="-2.326268"
                                 z3="1.114576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.102234"
                                 y3="-2.854963"
                                 z3="0.386459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.453492"
                                 y3="-3.481088"
                                 z3="-1.242114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.506474"
                                 y3="0.939455"
                                 z3="-2.1380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.277393"
                                 y3="2.444391"
                                 z3="-1.600865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.987843"
                                 y3="0.90394"
                                 z3="3.042922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.930379"
                                 y3="-0.380915"
                                 z3="1.811356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.758361"
                                 y3="3.574099"
                                 z3="-0.067263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.152573"
                                 y3="2.634027"
                                 z3="-1.457272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.421014"
                                 y3="-0.974042"
                                 z3="0.822419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.445506"
                                 y3="-0.688927"
                                 z3="2.579269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.931715"
                                 y3="-4.667747"
                                 z3="1.121647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.069536"
                                 y3="-3.259773"
                                 z3="1.515376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.039728"
                                 y3="-5.084953"
                                 z3="-0.112593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.029441"
                                 y3="-4.341518"
                                 z3="-1.365749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.154149"
                                 y3="-0.276916"
                                 z3="-0.217985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.520834"
                                 y3="0.825003"
                                 z3="-0.425556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.261261"
                                 y3="2.375875"
                                 z3="1.345689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.104497"
                                 y3="0.917384"
                                 z3="1.89671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.363402"
                                 y3="1.838094"
                                 z3="-0.315683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.159316"
                                 y3="0.617437"
                                 z3="-0.759385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.331349"
                                 y3="0.470503"
                                 z3="1.604523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.193358"
                                 y3="1.732393"
                                 z3="2.109365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a22 a57" order="S"/>
                           <bond atomRefs2="a23 a59" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                        </bondArray>
                        <formula concise="C18H36N3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.2514609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H36N3PS/c23-22(19-13-7-1-2-8-14-19,20-15-9-3-4-10-16-20)21-17-11-5-6-12-18-21/h1-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.4,23.1/rA:59S1P4NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2673102 0.1883091 0.1464600</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= 310 310 310 310 310 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 115070 LenC2= 21363 LenP2D= 63962.</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= 318 RedAO= T EigKep= 2.43D-03 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 307 307 307 307 307 MxSgAt= 59 MxSgA2= 59.</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">-1609.05252116953</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.19203312027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139511950742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.61997457764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.427941457366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.61269823914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007276338494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63048586861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017787629462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63216362543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001677756827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63220397770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040352268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63220942725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005449552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63258585227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000376425013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63259583815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009985888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63259557667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000261482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63259598395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000407281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63259600237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63259600379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63259600386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.63259600390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1609.63259600</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.603454775311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.186703142429e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.269480997099e+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=      325856 IEndB=      325856 NGot=   939524096 MDV=   939316323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316323 LenY=   939214758</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">-4.98402694e-02 -7.17254967e-01 1.22781172e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">16 15 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.003604717 0.025503303 -0.062167572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005914314 0.003802238 0.040891514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004498305 -0.005496091 -0.008857088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013600369 -0.002438834 0.004245520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018665646 -0.011285067 0.002983528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009589382 -0.003936168 0.002025539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014034296 -0.001601702 0.004028557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488908 0.005778072 -0.001951383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005584435 -0.000456744 0.006894143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004736361 0.014772320 0.001008818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008191069 0.000907696 0.012113584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010315675 0.000562718 0.004657546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006459846 0.000381297 -0.002177675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000525892 0.004492286 -0.012025335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001110352 -0.004889263 0.006154912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001224632 0.004774708 -0.013977299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002037280 -0.006661879 0.003165125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000571601 -0.002924160 0.006748973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003668149 -0.006945937 0.001340776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003815100 -0.006862198 -0.004861308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007522397 -0.003062489 0.003399606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006614872 -0.007208952 -0.006356510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008303214 -0.004378726 0.003082481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004368525 0.003567813 0.002455013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018217844 -0.004249154 0.000839799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018329895 -0.006054679 0.000182023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003309336 0.003177161 0.003445768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000367849 -0.006579429 0.004301320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004094025 -0.004694845 0.000483784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001012532 -0.001554292 -0.002084753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011200325 0.005985564 -0.006397325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004678809 -0.003737308 -0.001412743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002735871 -0.006208657 0.003099465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012942581 0.003962630 -0.004552098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000993920 -0.002178740 -0.002486068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001373948 -0.000693568 -0.001523487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004376341 -0.007764712 -0.004888929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003812128 -0.006928849 -0.006725422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001326408 0.000584872 -0.002493088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001270274 0.000860029 0.001436777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001112313 0.002100412 0.000744117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983164 0.001385851 0.002684267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004912208 0.010245073 0.002225894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049489 0.002042084 0.002183318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000562252 0.000943456 0.003504093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003193069 0.010707702 0.004567464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001295137 0.001517767 0.003047340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001758136 -0.000185133 0.000549665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000814763 -0.001257384 -0.001584821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000953391 0.000238198 0.000435318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000685436 -0.000697596 -0.001911995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010294928 0.005388440 0.003371730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000388313 0.000162544 -0.001516937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000774556 0.001603752 0.000825957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000469587 -0.000832957 0.000529184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035337 0.000506840 -0.001121708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010299337 0.005258103 0.006233133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000370521 -0.000795037 -0.000028266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000636153 0.001347619 0.001215760</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062167572</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008056708</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68253715379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68255327666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016122869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68255315209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000124563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68255336259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68255337377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68255337553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68255337551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68255337545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</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">-1609.68255338</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.602694508038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.016326932699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.184717249399e+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=      325856 IEndB=      325856 NGot=   939524096 MDV=   939316323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316323 LenY=   939214758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /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="318">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="318">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="318">-88.016315 -76.456675 -14.004022 -14.001865 -13.999104 -9.928167 -9.923720 -9.918853 -9.918454 -9.917620 -9.912767 -9.894852 -9.892007 -9.891850 -9.890732 -9.890529 -9.890108 -9.888709 -9.887688 -9.887533 -9.884411 -9.881209 -9.877570 -7.616973 -6.426611 -5.643223 -5.629773 -5.629482 -4.643096 -4.642781 -4.642032 -0.858029 -0.820472 -0.818205 -0.723818 -0.713826 -0.709998 -0.694194 -0.694051 -0.690216 -0.655457 -0.606132 -0.603907 -0.601334 -0.594012 -0.591418 -0.589001 -0.545699 -0.518811 -0.510230 -0.500033 -0.496337 -0.488848 -0.471117 -0.453392 -0.446426 -0.424073 -0.422038 -0.412799 -0.409346 -0.402767 -0.401052 -0.398221 -0.392172 -0.383932 -0.381410 -0.375006 -0.365062 -0.358441 -0.357544 -0.352343 -0.347719 -0.342122 -0.340355 -0.329170 -0.325535 -0.324716 -0.317730 -0.304776 -0.301242 -0.298639 -0.293289 -0.290710 -0.288527 -0.281256 -0.278286 -0.275869 -0.274301 -0.273570 -0.269245 -0.266831 -0.265662 -0.260674 -0.205626 -0.193104 -0.180901 -0.168719 -0.163520 -0.019236 0.026192 0.037229 0.039396 0.068259 0.070217 0.074038 0.078614 0.090402 0.092862 0.094108 0.100483 0.101360 0.104446 0.109550 0.116111 0.121258 0.123020 0.127618 0.127901 0.129335 0.133130 0.135282 0.136290 0.139839 0.142532 0.148237 0.152738 0.158779 0.160097 0.163014 0.168015 0.169925 0.174520 0.175960 0.179986 0.183747 0.188637 0.194182 0.200299 0.205956 0.206321 0.211409 0.214106 0.216358 0.219602 0.222711 0.223765 0.225380 0.229085 0.229873 0.235581 0.238692 0.243601 0.245989 0.260202 0.264028 0.268261 0.274016 0.279401 0.280230 0.284454 0.286221 0.295072 0.300370 0.304387 0.309384 0.316903 0.318781 0.323052 0.329537 0.334328 0.337873 0.341306 0.350070 0.352960 0.362114 0.367454 0.373678 0.378047 0.378818 0.383577 0.384177 0.392962 0.398618 0.401318 0.403341 0.414600 0.417240 0.419739 0.424918 0.432320 0.437287 0.443949 0.453278 0.455628 0.469323 0.473410 0.479557 0.485665 0.503014 0.506172 0.512028 0.520314 0.524148 0.529179 0.534519 0.538593 0.543372 0.547709 0.571882 0.577131 0.580658 0.593824 0.606568 0.613317 0.637567 0.653564 0.663620 0.672052 0.682970 0.703471 0.712691 0.730179 0.771793 0.780101 0.789753 0.807021 0.856721 0.863373 0.872820 0.882724 0.895441 0.908729 0.916494 0.922462 0.933262 0.942459 0.972593 0.975492 0.984657 0.990567 0.995617 1.006882 1.021559 1.029496 1.037578 1.040119 1.044580 1.052445 1.065980 1.074959 1.086210 1.091778 1.098764 1.107756 1.110449 1.120417 1.121248 1.134772 1.135405 1.146557 1.154587 1.157345 1.161603 1.180252 1.193029 1.195810 1.203627 1.230416 1.238873 1.265141 1.285943 1.297922 1.307410 1.330453 1.341164 1.349837 1.359742 1.405004 1.416511 1.444288 1.454364 1.484907 1.493660 1.531885 1.564910 1.584012 1.613634 4.762472 4.823839 4.845779 5.206082 5.227184 5.261696 6.428246 7.392913 22.475326 22.484005 22.488642 22.551759 22.558033 22.570272 22.598247 22.601682 22.611166 22.656127 22.658822 22.662957 22.681010 22.688793 22.693394 22.700123 22.704379 22.708334 31.502571 31.514063 31.571393 166.822378 191.601572</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="318">121.096330 106.132995 22.048554 22.048570 22.048407 15.958599 15.958918 15.958313 15.959107 15.958149 15.958548 15.957642 15.958589 15.957747 15.957892 15.958475 15.957524 15.958473 15.958585 15.958527 15.958065 15.958648 15.957851 18.392985 15.608591 17.448957 17.469160 17.469310 14.674021 14.672587 14.675360 1.767542 1.766188 1.773502 1.397148 1.410528 1.415615 1.406567 1.405137 1.418776 1.809695 1.505618 1.593768 1.528497 1.443699 1.500442 1.618931 1.794658 1.366482 1.352996 1.284615 1.361712 1.386332 1.479389 1.135147 1.201236 1.115661 1.059453 1.106962 1.055870 1.018415 1.046324 1.034938 1.079556 1.123233 1.108802 1.213381 1.226412 1.128117 1.129034 1.130385 1.248547 1.175905 1.171694 1.213903 1.303967 1.328870 1.382481 1.275667 1.305825 1.289087 1.437283 1.301467 1.251366 1.270513 1.304375 1.208583 1.252606 1.340324 1.239687 1.228208 1.215541 1.225651 1.678078 1.644273 1.734449 1.769413 1.813246 2.984522 2.072842 2.102203 2.156451 1.111921 1.067049 1.286537 1.126785 1.182651 1.068397 1.164395 1.008630 1.094408 1.090105 1.029080 1.059173 1.178883 1.181630 1.147712 1.249205 1.189331 1.165641 1.098688 1.190236 1.249380 1.283249 1.350382 1.287619 1.307709 1.304183 1.317681 1.374554 1.329318 1.350457 1.414971 1.288717 1.392988 1.417977 1.176448 1.363305 1.221031 1.393299 1.302802 1.389273 1.337458 1.444079 1.395226 1.240547 1.398721 1.475212 1.378310 1.263005 1.467617 1.536991 1.370865 1.278878 1.314814 1.493631 1.376491 1.112106 1.473854 1.244713 1.390790 1.323348 1.369239 1.396619 1.401919 1.496647 1.365640 1.460232 1.430447 1.585522 1.694591 1.545544 1.638340 1.895219 1.625224 1.721876 2.194574 2.366520 1.927222 2.225332 1.890717 2.299141 2.291908 2.252787 2.626141 2.186481 1.734085 2.283715 2.515957 2.213203 2.355366 2.434323 2.019739 2.373332 2.051085 2.202190 2.207067 2.095300 2.110618 2.143654 1.859977 2.123802 1.996537 2.287971 1.881838 1.906083 1.923021 2.005615 1.936560 1.876260 2.272773 1.820551 1.848076 2.191017 2.245580 2.207272 2.418385 2.103498 2.484265 2.295589 2.430830 2.270085 2.439738 2.687067 2.348050 2.368740 2.656294 2.925437 2.776793 2.718715 2.929828 2.942120 2.969355 2.985048 2.903117 2.861080 2.939580 2.946014 2.961533 2.957328 2.937071 2.995412 2.939995 3.045786 3.095428 3.010673 2.934081 2.947215 2.895855 2.739927 2.821895 2.740525 2.721453 2.652699 2.706064 2.695316 2.782308 2.705745 2.739476 2.755275 2.771573 2.687052 2.718721 2.784302 2.782156 2.807334 2.761916 2.937750 2.870514 2.902070 2.801624 2.854016 2.836630 3.007393 3.027796 2.836644 2.885019 3.073816 3.085802 2.986868 3.191682 3.154124 3.089920 3.082582 3.168787 3.241860 3.759867 11.791432 11.488798 11.485183 13.845675 13.840211 13.696221 25.556656 29.601319 57.416390 57.417249 57.418562 57.411137 57.411131 57.411393 57.397906 57.398452 57.396761 57.391954 57.393004 57.393898 57.385753 57.380306 57.383023 57.376937 57.374002 57.376347 80.069699 80.070418 80.074387 431.633822 495.060905</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.602694508038D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT41663.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T02:58:02.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="318">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="318">0.74105 1.22735 0.97753 1.00897 1.05975 0.92098 1.80468 1.80334 1.78933 0.21039 0.21075 0.21281 0.77163 0.75395 0.58344 0.87701 0.84081 0.41750 0.74221 1.22735 0.95410 1.02597 0.97440 0.52897 1.82916 1.83027 1.83276 0.16627 0.16534 0.16270 0.54686 0.57001 0.62748 0.42372 0.41673 0.35713 1.15947 0.83076 0.81507 0.88847 0.91452 0.91760 1.16342 0.10542 0.19679 0.39086 1.15918 0.83122 0.79412 0.77936 1.01504 1.11408 0.95022 0.26076 0.35368 0.15622 1.15926 0.83110 0.80501 0.77557 1.04035 1.05904 0.95831 0.29113 0.28891 0.15725 1.17434 0.81409 0.72888 0.64406 0.82671 0.88463 0.90775 0.08855 0.09483 0.16335 1.17436 0.81408 0.73054 0.64287 0.83972 0.89209 0.88127 0.11512 0.09512 0.18376 1.17436 0.81422 0.73149 0.62331 0.85042 0.84908 0.91508 0.09485 0.13201 0.19996 1.17436 0.81416 0.73304 0.61899 0.91283 0.92127 0.78053 0.10956 0.16745 0.07681 1.17436 0.81422 0.73169 0.62106 0.84317 0.85000 0.92060 0.10316 0.13931 0.20010 1.17437 0.81416 0.73334 0.61984 0.91486 0.89794 0.79951 0.13016 0.15655 0.10850 1.17431 0.81414 0.72697 0.60396 0.88634 0.87843 0.89075 0.16347 0.10861 0.13685 1.17430 0.81415 0.72541 0.61706 0.88378 0.86407 0.90875 0.16917 0.04690 0.16861 1.17431 0.81421 0.72777 0.59696 0.88048 0.87978 0.90027 0.12090 0.12333 0.17054 1.17430 0.81410 0.72567 0.62123 0.86117 0.89285 0.90579 0.04999 0.15824 0.18326 1.17429 0.81422 0.72571 0.60283 0.87958 0.87626 0.90942 0.11968 0.11323 0.18035 1.17429 0.81410 0.72502 0.63061 0.86195 0.88816 0.91490 0.04715 0.15632 0.16432 1.17429 0.81422 0.72503 0.61971 0.87416 0.90369 0.88315 0.08012 0.14579 0.15817 1.17428 0.81422 0.72463 0.62278 0.87948 0.89095 0.89436 0.08813 0.15797 0.13389 1.17429 0.81419 0.72364 0.63198 0.91210 0.88495 0.86264 0.16137 0.14777 0.06805 1.17428 0.81423 0.72477 0.61896 0.88504 0.91205 0.86753 0.14579 0.16053 0.07278 1.17428 0.81418 0.72299 0.63175 0.91223 0.88426 0.86523 0.17821 0.13354 0.07883 1.17428 0.81423 0.72455 0.62024 0.88421 0.91046 0.87076 0.13492 0.15058 0.08577 0.51226 0.26860 0.50891 0.27052 0.51185 0.25992 0.51008 0.25971 0.50522 0.23887 0.51324 0.28132 0.51178 0.27843 0.51501 0.28872 0.51244 0.28356 0.50692 0.24200 0.51480 0.28611 0.51131 0.27741 0.51492 0.28183 0.51757 0.29509 0.51495 0.29426 0.51463 0.28183 0.51182 0.26272 0.51495 0.28210 0.51456 0.28257 0.51693 0.28629 0.51441 0.28126 0.50889 0.25121 0.51585 0.27542 0.51414 0.28554 0.51632 0.28531 0.51319 0.28483 0.51593 0.28137 0.51493 0.29443 0.51957 0.28432 0.51621 0.28188 0.51487 0.29515 0.51588 0.28075 0.51600 0.27778 0.52056 0.28035 0.51579 0.28271 0.51498 0.29745</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S P N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 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="59">-0.211263 0.618577 -0.382381 -0.413877 -0.365947 -0.327191 -0.368937 -0.384774 -0.309003 -0.397687 -0.349216 -0.383824 -0.372201 -0.388533 -0.386609 -0.395569 -0.376804 -0.378325 -0.380687 -0.380984 -0.375965 -0.395513 -0.369996 0.219132 0.220567 0.228235 0.230210 0.255910 0.205438 0.209783 0.196271 0.204000 0.251080 0.199084 0.211282 0.203248 0.187333 0.190793 0.203545 0.225465 0.202953 0.202868 0.196784 0.204330 0.239898 0.208729 0.200319 0.198370 0.201977 0.202704 0.190642 0.196106 0.201918 0.189980 0.203368 0.206220 0.199088 0.201506 0.187572</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        z3="1.75123184"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.78270244"
                        y3="0.79063299"
                        z3="1.92518136"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.04902898"
                        y3="2.80745505"
                        z3="1.3988686"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.23746999"
                        y3="3.1185428"
                        z3="-0.1563807"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.14265623"
                        y3="-0.62191447"
                        z3="1.61144847"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.60505305"
                        y3="0.86973762"
                        z3="2.49882095"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.44587245"
                        y3="-3.43171622"
                        z3="-0.22408801"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.06667122"
                        y3="-2.32626803"
                        z3="1.1145757"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.10223402"
                        y3="-2.85496295"
                        z3="0.38645887"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.4534915"
                        y3="-3.48108809"
                        z3="-1.24211375"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.50647377"
                        y3="0.93945545"
                        z3="-2.13799962"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.27739263"
                        y3="2.44439095"
                        z3="-1.60086521"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.98784274"
                        y3="0.90394003"
                        z3="3.04292245"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.93037861"
                        y3="-0.38091508"
                        z3="1.81135565"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.75836108"
                        y3="3.57409936"
                        z3="-0.06726297"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.15257272"
                        y3="2.63402658"
                        z3="-1.45727179"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.42101363"
                        y3="-0.97404241"
                        z3="0.82241878"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.4455064"
                        y3="-0.68892712"
                        z3="2.5792686"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.93171503"
                        y3="-4.6677466"
                        z3="1.12164674"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.0695364"
                        y3="-3.25977295"
                        z3="1.51537577"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.03972823"
                        y3="-5.08495304"
                        z3="-0.11259338"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.02944098"
                        y3="-4.34151764"
                        z3="-1.36574929"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.15414938"
                        y3="-0.27691629"
                        z3="-0.21798508"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.52083404"
                        y3="0.82500316"
                        z3="-0.42555629"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.26126053"
                        y3="2.37587463"
                        z3="1.34568876"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.10449676"
                        y3="0.91738393"
                        z3="1.89670956"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.36340175"
                        y3="1.83809446"
                        z3="-0.31568313"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.15931611"
                        y3="0.61743658"
                        z3="-0.7593847"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.33134884"
                        y3="0.47050305"
                        z3="1.60452303"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.19335802"
                        y3="1.73239322"
                        z3="2.10936461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">321.2514609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H36N3PS/c23-22(19-13-7-1-2-8-14-19,20-15-9-3-4-10-16-20)21-17-11-5-6-12-18-21/h1-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.4,23.1/rA:59S1P4NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243991</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-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H36N3PS)]</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="0.43394"
                        y3="1.48463"
                        z3="-2.62566"/>
                  <atom elementType="P"
                        id="a2"
                        x3="0.10381"
                        y3="0.69827"
                        z3="-0.69853"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.05162"
                        y3="-1.07965"
                        z3="-0.55615"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.44408"
                        y3="1.24595"
                        z3="-0.03642"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.41658"
                        y3="1.07763"
                        z3="0.40016"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.25165"
                        y3="-1.74887"
                        z3="-0.82495"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.20198"
                        y3="-1.74025"
                        z3="-1.25088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.30117"
                        y3="2.17402"
                        z3="-0.81152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.62055"
                        y3="1.31703"
                        z3="1.43546"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.96514"
                        y3="2.45454"
                        z3="0.34935"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.79756"
                        y3="0.26786"
                        z3="1.58001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.63334"
                        y3="-2.82246"
                        z3="0.22361"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64734"
                        y3="-3.06711"
                        z3="-0.60175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6627"
                        y3="1.58813"
                        z3="-1.25389"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95122"
                        y3="0.71855"
                        z3="1.94879"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33153"
                        y3="2.59417"
                        z3="-0.36667"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.27392"
                        y3="-0.19686"
                        z3="1.59836"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.48233"
                        y3="-3.75143"
                        z3="0.68977"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.5453"
                        y3="-4.13734"
                        z3="-0.40486"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.44289"
                        y3="0.79222"
                        z3="-0.17076"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.24425"
                        y3="1.26751"
                        z3="1.29205"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.3503"
                        y3="1.46297"
                        z3="-0.06935"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.33815"
                        y3="0.90812"
                        z3="1.38008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.20986"
                        y3="-2.20852"
                        z3="-1.8359"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.04579"
                        y3="-0.98122"
                        z3="-0.84884"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.05383"
                        y3="-1.03582"
                        z3="-1.25744"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.92874"
                        y3="-1.91428"
                        z3="-2.31588"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.74089"
                        y3="2.49989"
                        z3="-1.70921"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.46877"
                        y3="3.07441"
                        z3="-0.18202"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.56217"
                        y3="2.38439"
                        z3="1.75123"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7827"
                        y3="0.79063"
                        z3="1.92518"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.04903"
                        y3="2.80746"
                        z3="1.39887"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.23747"
                        y3="3.11854"
                        z3="-0.15638"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.14266"
                        y3="-0.62191"
                        z3="1.61145"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.60505"
                        y3="0.86974"
                        z3="2.49882"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.44587"
                        y3="-3.43172"
                        z3="-0.22409"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.06667"
                        y3="-2.32627"
                        z3="1.11458"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.10223"
                        y3="-2.85496"
                        z3="0.38646"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.45349"
                        y3="-3.48109"
                        z3="-1.24211"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.50647"
                        y3="0.93946"
                        z3="-2.1380"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.27739"
                        y3="2.44439"
                        z3="-1.60087"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.98784"
                        y3="0.90394"
                        z3="3.04292"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.93038"
                        y3="-0.38092"
                        z3="1.81136"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.75836"
                        y3="3.5741"
                        z3="-0.06726"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.15257"
                        y3="2.63403"
                        z3="-1.45727"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.42101"
                        y3="-0.97404"
                        z3="0.82242"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.44551"
                        y3="-0.68893"
                        z3="2.57927"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.93172"
                        y3="-4.66775"
                        z3="1.12165"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.06954"
                        y3="-3.25977"
                        z3="1.51538"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.03973"
                        y3="-5.08495"
                        z3="-0.11259"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.02944"
                        y3="-4.34152"
                        z3="-1.36575"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.15415"
                        y3="-0.27692"
                        z3="-0.21799"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.52083"
                        y3="0.8250"
                        z3="-0.42556"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.26126"
                        y3="2.37588"
                        z3="1.34569"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.1045"
                        y3="0.91738"
                        z3="1.89671"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.3634"
                        y3="1.83809"
                        z3="-0.31568"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.15932"
                        y3="0.61744"
                        z3="-0.75939"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.33135"
                        y3="0.4705"
                        z3="1.60452"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.19336"
                        y3="1.73239"
                        z3="2.10936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
               </bondArray>
               <formula concise="C18H36N3PS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">321.2514609999998</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/C18H36N3PS/c23-22(19-13-7-1-2-8-14-19,20-15-9-3-4-10-16-20)21-17-11-5-6-12-18-21/h1-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.4,23.1/rA:59S1P4NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/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-25882.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=000243991-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243991</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 31 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="59">31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="59">0 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000171 0.000046 0.079349 0.016894</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.240324e-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">2619.2326307575</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H36N3PS</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="0.328705"
                                 y3="-1.416433"
                                 z3="2.518569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.04852"
                                 y3="-0.574481"
                                 z3="0.607085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.008879"
                                 y3="1.207002"
                                 z3="0.513622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.485989"
                                 y3="-1.094388"
                                 z3="-0.106551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.38507"
                                 y3="-0.930523"
                                 z3="-0.470539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.296943"
                                 y3="1.875991"
                                 z3="0.770293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.145783"
                                 y3="1.841179"
                                 z3="1.253648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.366023"
                                 y3="-2.038813"
                                 z3="0.621654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.627787"
                                 y3="-1.123166"
                                 z3="-1.583608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.925179"
                                 y3="-2.31149"
                                 z3="-0.445571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.798147"
                                 y3="-0.090238"
                                 z3="-1.617801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.648075"
                                 y3="2.980746"
                                 z3="-0.256343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.613274"
                                 y3="3.183094"
                                 z3="0.652824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.734657"
                                 y3="-1.45765"
                                 z3="1.048072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.942781"
                                 y3="-0.502817"
                                 z3="-2.111171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.273423"
                                 y3="-2.479066"
                                 z3="0.298304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.276897"
                                 y3="0.366225"
                                 z3="-1.58819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.481543"
                                 y3="3.915704"
                                 z3="-0.668853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.521742"
                                 y3="4.264811"
                                 z3="0.460165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.484771"
                                 y3="-0.627182"
                                 z3="-0.030351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.253862"
                                 y3="-1.062436"
                                 z3="-1.500863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.304775"
                                 y3="-1.345914"
                                 z3="0.057089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.329942"
                                 y3="-0.750602"
                                 z3="-1.376028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.276837"
                                 y3="2.306878"
                                 z3="1.794492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.095367"
                                 y3="1.112601"
                                 z3="0.753811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.993605"
                                 y3="1.131905"
                                 z3="1.260483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.848208"
                                 y3="1.986882"
                                 z3="2.316366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.828923"
                                 y3="-2.392967"
                                 z3="1.522799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.523243"
                                 y3="-2.920227"
                                 z3="-0.036722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.56741"
                                 y3="-2.18158"
                                 z3="-1.927834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.775834"
                                 y3="-0.588135"
                                 z3="-2.038391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.03217"
                                 y3="-2.635335"
                                 z3="-1.502334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.182282"
                                 y3="-2.985159"
                                 z3="0.023942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.148765"
                                 y3="0.803854"
                                 z3="-1.639634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.624443"
                                 y3="-0.665009"
                                 z3="-2.55748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.467875"
                                 y3="3.581925"
                                 z3="0.189012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.062654"
                                 y3="2.512237"
                                 z3="-1.170912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.090431"
                                 y3="2.996086"
                                 z3="-0.329948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.406095"
                                 y3="3.574278"
                                 z3="1.323447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.596151"
                                 y3="-0.834922"
                                 z3="1.95353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.361817"
                                 y3="-2.319711"
                                 z3="1.356186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.954337"
                                 y3="-0.65726"
                                 z3="-3.210645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.919553"
                                 y3="0.592225"
                                 z3="-1.942383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.702201"
                                 y3="-3.452681"
                                 z3="-0.018406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.068388"
                                 y3="-2.548424"
                                 z3="1.382822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.409505"
                                 y3="1.120488"
                                 z3="-0.787418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.474284"
                                 y3="0.884576"
                                 z3="-2.55053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.915817"
                                 y3="4.84636"
                                 z3="-1.085259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.087252"
                                 y3="3.444177"
                                 z3="-1.494712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.027851"
                                 y3="5.217353"
                                 z3="0.206451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.01575"
                                 y3="4.444979"
                                 z3="1.413973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.191735"
                                 y3="0.438516"
                                 z3="0.053758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.56862"
                                 y3="-0.660826"
                                 z3="0.197892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.275296"
                                 y3="-2.16875"
                                 z3="-1.586069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.09768"
                                 y3="-0.690516"
                                 z3="-2.115574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.309795"
                                 y3="-1.733676"
                                 z3="0.316623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.101799"
                                 y3="-0.518954"
                                 z3="0.765952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.330433"
                                 y3="-0.312652"
                                 z3="-1.564544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.198286"
                                 y3="-1.553265"
                                 z3="-2.131444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a20 a53" order="S"/>
                           <bond atomRefs2="a21 a54" order="S"/>
                           <bond atomRefs2="a21 a55" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a22 a57" order="S"/>
                           <bond atomRefs2="a23 a59" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                        </bondArray>
                        <formula concise="C18H36N3PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.2514609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H36N3PS/c23-22(19-13-7-1-2-8-14-19,20-15-9-3-4-10-16-20)21-17-11-5-6-12-18-21/h1-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.4,23.1/rA:59S1P4NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2673102 0.1883091 0.1464600</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= 23871 NPrTT= 115070 LenC2= 21363 LenP2D= 63962.</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= 318 RedAO= T EigKep= 2.43D-03 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 307 307 307 307 307 MxSgAt= 59 MxSgA2= 59.</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">-1609.08789556865</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.20621039433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118314825677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.67060317163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.464392777301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.66363150746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006971664164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.67988286041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016251352949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68187564682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001992786410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68198602573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110378907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68199754189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011516164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68260947324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000611931348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68261566158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006188337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68261409077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001570806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68261650225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002411474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68261654040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68261654177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68261654203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68261654214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.68261654214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1609.68261654</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.602694142054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.016326265964e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.184716876611e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      326392 IEndB=      326392 NGot=   939524096 MDV=   939315787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939315787 LenY=   939214222</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 939523184 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 810000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 3.08D+02 3.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 4.65D+01 8.60D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.78D-01 3.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 7.49D-05 5.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 4.03D-09 3.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.99D-13 6.99D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 4.34D-16 1.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 791 with 180 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 251.42 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">274.810 0.744 249.257 3.227 -10.244 230.201</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">402.757 -0.942 407.820 11.377 -34.244 452.758</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">PT14242.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T03:57:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-88.01633 -76.45668 -14.00402 -14.00186 -13.99911 -9.92817 -9.92372 -9.91885 -9.91846 -9.91763 -9.91277 -9.89485 -9.89200 -9.89185 -9.89074 -9.89053 -9.89011 -9.88872 -9.88769 -9.88754 -9.88441 -9.88121 -9.87758 -7.61699 -6.42662 -5.64324 -5.62979 -5.62950 -4.64310 -4.64279 -4.64204 -0.85803 -0.82047 -0.81821 -0.72382 -0.71383 -0.71000 -0.69420 -0.69405 -0.69022 -0.65546 -0.60613 -0.60391 -0.60134 -0.59401 -0.59142 -0.58900 -0.54570 -0.51881 -0.51023 -0.50003 -0.49634 -0.48885 -0.47112 -0.45340 -0.44643 -0.42407 -0.42204 -0.41280 -0.40935 -0.40277 -0.40105 -0.39822 -0.39217 -0.38393 -0.38141 -0.37501 -0.36506 -0.35844 -0.35755 -0.35235 -0.34772 -0.34212 -0.34035 -0.32917 -0.32554 -0.32472 -0.31773 -0.30478 -0.30124 -0.29864 -0.29329 -0.29071 -0.28853 -0.28125 -0.27829 -0.27587 -0.27430 -0.27357 -0.26925 -0.26683 -0.26566 -0.26068 -0.20563 -0.19311 -0.18090 -0.16873 -0.16353</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.01924 0.02619 0.03723 0.03940 0.06826 0.07021 0.07403 0.07861 0.09040 0.09286 0.09411 0.10048 0.10136 0.10445 0.10954 0.11611 0.12126 0.12302 0.12762 0.12790 0.12933 0.13313 0.13528 0.13629 0.13983 0.14253 0.14824 0.15274 0.15878 0.16009 0.16301 0.16801 0.16992 0.17452 0.17596 0.17998 0.18375 0.18864 0.19418 0.20030 0.20596 0.20632 0.21141 0.21410 0.21635 0.21961 0.22271 0.22376 0.22538 0.22908 0.22987 0.23558 0.23869 0.24360 0.24599 0.26020 0.26402 0.26826 0.27401 0.27939 0.28022 0.28445 0.28622 0.29506 0.30036 0.30439 0.30938 0.31690 0.31877 0.32306 0.32953 0.33433 0.33787 0.34131 0.35007 0.35296 0.36210 0.36745 0.37368 0.37804 0.37881 0.38357 0.38417 0.39295 0.39862 0.40132 0.40334 0.41460 0.41724 0.41974 0.42491 0.43232 0.43728 0.44395 0.45328 0.45562 0.46931 0.47341 0.47955 0.48566 0.50302 0.50617 0.51203 0.52031 0.52414 0.52918 0.53452 0.53858 0.54335 0.54771 0.57188 0.57712 0.58066 0.59382 0.60656 0.61333 0.63757 0.65356 0.66363 0.67204 0.68296 0.70347 0.71270 0.73017 0.77179 0.78011 0.78976 0.80703 0.85672 0.86338 0.87282 0.88268 0.89543 0.90872 0.91649 0.92246 0.93326 0.94245 0.97259 0.97549 0.98465 0.99057 0.99562 1.00688 1.02156 1.02949 1.03757 1.04012 1.04458 1.05244 1.06598 1.07495 1.08619 1.09177 1.09876 1.10775 1.11044 1.12042 1.12124 1.13477 1.13541 1.14656 1.15459 1.15735 1.16160 1.18024 1.19303 1.19581 1.20363 1.23042 1.23888 1.26514 1.28595 1.29792 1.30741 1.33045 1.34117 1.34984 1.35974 1.40501 1.41652 1.44429 1.45436 1.48490 1.49366 1.53189 1.56491 1.58401 1.61363 4.76246 4.82383 4.84577 5.20606 5.22716 5.26169 6.42824 7.39290 22.47532 22.48400 22.48864 22.55176 22.55803 22.57027 22.59825 22.60168 22.61117 22.65613 22.65882 22.66295 22.68101 22.68879 22.69339 22.70012 22.70438 22.70833 31.50257 31.51406 31.57139 166.82237 191.60155</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">S P N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 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="59">-0.274922 0.703185 -0.435835 -0.424480 -0.430439 -0.337152 -0.342123 -0.359702 -0.341732 -0.353860 -0.331145 -0.388458 -0.391908 -0.379893 -0.378228 -0.373073 -0.404712 -0.378678 -0.370319 -0.390723 -0.367669 -0.382984 -0.371782 0.212386 0.249996 0.242770 0.223735 0.261386 0.195771 0.201201 0.252862 0.204738 0.239856 0.243347 0.195477 0.197552 0.196030 0.199163 0.202622 0.211013 0.200114 0.197280 0.198106 0.191219 0.232850 0.204225 0.196302 0.198316 0.196468 0.199832 0.190418 0.198363 0.200793 0.188042 0.200581 0.197383 0.202196 0.199464 0.184775</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S P N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.274922 0.703185 -0.435835 -0.424480 -0.430439 0.125229 0.124382 0.097455 0.112331 0.090734 0.107679 0.005124 0.009877 0.031234 0.017157 0.050996 -0.004185 0.016107 0.019931 0.008434 0.020953 0.016595 0.012458</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">-3.04766273e-01 6.36999941e-01 -1.62851438e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.74809667e+02 7.44208576e-01 2.49257210e+02 3.22731406e+00 -1.02438795e+01 2.30201482e+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">-0.0002 0.0007 0.0018 6.4573 9.0994 15.1881 28.6776 33.2648 42.5591</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">28.4261 32.6476 42.1295 48.8812 55.2226 67.6378 89.9206 101.0092 105.7316 115.1633 126.3907 141.2664 152.1580 174.9789 181.3271 216.6174 223.0241 237.0715 262.0865 287.8821 305.4356 315.0830 325.4591 329.0569 338.3059 353.5504 364.4450 368.8937 384.4526 394.7375 416.9535 426.2539 436.1024 491.6337 494.7174 505.4049 530.6565 536.7691 575.7446 634.2528 649.2532 655.0422 738.9770 741.0891 743.7433 762.9120 763.5905 768.9666 850.1911 850.7644 854.7031 858.5457 859.5381 864.3405 880.2823 889.8444 895.1761 911.0940 913.6483 917.8892 966.1781 968.6134 968.7131 1013.9447 1018.5676 1022.1287 1022.8555 1027.6388 1036.7796 1056.5395 1060.4014 1061.3061 1100.3259 1100.9493 1103.1249 1137.6476 1139.5254 1143.0080 1155.2044 1170.9327 1175.3863 1177.9705 1179.8626 1181.3662 1214.6233 1215.5462 1218.4471 1235.2603 1238.2616 1242.4720 1262.3541 1262.8774 1266.7574 1278.9120 1282.2555 1283.7033 1319.3625 1323.7180 1325.3785 1330.7268 1333.6939 1335.2819 1341.2340 1344.2757 1345.9142 1346.8373 1348.2280 1350.5612 1357.7098 1359.3122 1361.6867 1367.1565 1368.8467 1369.9093 1378.7059 1382.5038 1385.0534 1449.6651 1452.5712 1453.8460 1454.1421 1456.0269 1457.8366 1460.2369 1461.2102 1462.2843 1465.1787 1466.4515 1466.9516 1471.2696 1475.0325 1475.9884 1476.9087 1478.5160 1481.8025 2900.6174 2909.6169 2928.5443 2936.7501 2939.7095 2946.8756 2959.2536 2960.9461 2961.9685 2965.0689 2965.2656 2967.4576 2968.7771 2969.4922 2971.8021 2976.1769 2977.0839 2977.7295 3009.5815 3012.5514 3015.6223 3016.3278 3016.7629 3021.8647 3022.1747 3026.3893 3028.2864 3028.6086 3030.8125 3036.5007 3038.9466 3041.1479 3043.0745 3046.3851 3049.6667 3057.2901</array>
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                        id="a37"
                        x3="-2.066671"
                        y3="-2.326268"
                        z3="1.114576"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.102234"
                        y3="-2.854963"
                        z3="0.386459"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.453492"
                        y3="-3.481088"
                        z3="-1.242114"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.506474"
                        y3="0.939455"
                        z3="-2.1380"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.277393"
                        y3="2.444391"
                        z3="-1.600865"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.987843"
                        y3="0.90394"
                        z3="3.042922"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.930379"
                        y3="-0.380915"
                        z3="1.811356"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.758361"
                        y3="3.574099"
                        z3="-0.067263"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.152573"
                        y3="2.634027"
                        z3="-1.457272"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.421014"
                        y3="-0.974042"
                        z3="0.822419"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.445506"
                        y3="-0.688927"
                        z3="2.579269"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.931715"
                        y3="-4.667747"
                        z3="1.121647"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.069536"
                        y3="-3.259773"
                        z3="1.515376"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.039728"
                        y3="-5.084953"
                        z3="-0.112593"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.029441"
                        y3="-4.341518"
                        z3="-1.365749"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.154149"
                        y3="-0.276916"
                        z3="-0.217985"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.520834"
                        y3="0.825003"
                        z3="-0.425556"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.261261"
                        y3="2.375875"
                        z3="1.345689"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.104497"
                        y3="0.917384"
                        z3="1.89671"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.363402"
                        y3="1.838094"
                        z3="-0.315683"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.159316"
                        y3="0.617437"
                        z3="-0.759385"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.331349"
                        y3="0.470503"
                        z3="1.604523"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.193358"
                        y3="1.732393"
                        z3="2.109365"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">321.2514609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H36N3PS/c23-22(19-13-7-1-2-8-14-19,20-15-9-3-4-10-16-20)21-17-11-5-6-12-18-21/h1-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.4,23.1/rA:59S1P4NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
